# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_CS002b
_database_code_depnum_ccdc_archive 'CCDC 1037264'
_audit_update_record             
;
2014-12-03 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
_audit_creation_date             13-07-29
_audit_creation_method           CRYSTALS_ver_14.23

_oxford_structure_analysis_title 'CS002b At 11:36 on 27/ 7'
_chemical_name_systematic        ?
_chemical_melting_point          ?

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
# 

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   6.2422(5)
_cell_length_b                   11.9040(11)
_cell_length_c                   11.5004(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.726(4)
_cell_angle_gamma                90
_cell_volume                     854.49(12)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_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'


_cell_formula_units_Z            4

# Given Formula = C7 H8 B1 N1 O4 
# Dc =      1.41 Fooo =    376.00 Mu =      1.13 M =    180.96
# Found Formula = C7 H8 B1 N1 O4 
# Dc =      1.41 FOOO =    376.00 Mu =      1.13 M =    180.96

_chemical_formula_sum            'C7 H8 B1 N1 O4'
_chemical_formula_moiety         'C7 H8 B1 N1 O4'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         180.96


_cell_measurement_reflns_used    4078
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26
_cell_measurement_temperature    200

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             376
_exptl_absorpt_coefficient_mu    0.113

# Absorption correction 

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;

# 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       ω

# 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    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      200
_diffrn_reflns_number            7616
_reflns_number_total             1509
_diffrn_reflns_av_R_equivalents  0.073
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 1509 
# Theoretical number of reflections is about 3040 


_diffrn_reflns_theta_min         3.423
_diffrn_reflns_theta_max         25.088
_diffrn_measured_fraction_theta_max 0.991

_diffrn_reflns_theta_full        25.088
_diffrn_measured_fraction_theta_full 0.991


_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       13
_reflns_limit_h_min              -7
_reflns_limit_h_max              7
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              13

_oxford_diffrn_Wilson_B_factor   3.22
_oxford_diffrn_Wilson_scale      7.08

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

_refine_diff_density_min         -0.78
_refine_diff_density_max         0.55


# 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         1504
_refine_ls_number_restraints     24
_refine_ls_number_parameters     119
_oxford_refine_ls_R_factor_ref   0.1427
_refine_ls_wR_factor_ref         0.1944
_refine_ls_goodness_of_fit_ref   0.9350
_refine_ls_shift/su_max          0.0029076
_refine_ls_shift/su_mean         0.0006122


# The values computed from all data 
_oxford_reflns_number_all        1504
_refine_ls_R_factor_all          0.1427
_refine_ls_wR_factor_all         0.1944

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                807
_refine_ls_R_factor_gt           0.0723
_refine_ls_wR_factor_gt          0.1594

# 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) + ( 0.07P)² + 1.13P] 
 ,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
B1 B -0.0458(8) 0.2478(5) 0.3524(4) 0.0352 1.0000 Uani . . . . . .
N1 N 0.1879(6) 0.2406(3) 0.4177(3) 0.0365 1.0000 Uani . U . . . .
O1 O -0.1708(5) 0.3163(3) 0.4318(3) 0.0500 1.0000 Uani . . . . . .
O2 O 0.0049(5) 0.3123(3) 0.2474(3) 0.0459 1.0000 Uani . . . . . .
O3 O -0.1338(6) 0.4179(3) 0.5937(3) 0.0651 1.0000 Uani . . . . . .
O4 O 0.2847(7) 0.3687(3) 0.1446(3) 0.0660 1.0000 Uani . . . . . .
C1 C -0.2319(8) 0.0484(5) 0.2922(4) 0.0531 1.0000 Uani . . . . . .
C2 C -0.1508(7) 0.1329(4) 0.3221(4) 0.0398 1.0000 Uani . . . . . .
C3 C -0.0606(8) 0.3578(4) 0.5202(5) 0.0486 1.0000 Uani . U . . . .
C4 C 0.2127(8) 0.3262(4) 0.2291(4) 0.0456 1.0000 Uani . U . . . .
C5 C 0.1699(8) 0.3242(5) 0.5124(5) 0.0654 1.0000 Uani . U . . . .
C6 C 0.3356(9) 0.2724(6) 0.3259(5) 0.0642 1.0000 Uani . U . . . .
C7 C 0.2440(10) 0.1285(4) 0.4651(6) 0.0764 1.0000 Uani . . . . . .
H11 H -0.2950 -0.0189 0.2697 0.0646 1.0000 Uiso R . . . . .
H51 H 0.2233 0.2936 0.5849 0.0804 1.0000 Uiso R . . . . .
H52 H 0.2549 0.3895 0.4912 0.0807 1.0000 Uiso R . . . . .
H61 H 0.4351 0.3278 0.3579 0.0860 1.0000 Uiso R . . . . .
H62 H 0.4074 0.2059 0.2987 0.0867 1.0000 Uiso R . . . . .
H71 H 0.3826 0.1331 0.5034 0.1136 1.0000 Uiso R . . . . .
H72 H 0.1363 0.1050 0.5193 0.1144 1.0000 Uiso R . . . . .
H73 H 0.2501 0.0767 0.4015 0.1139 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.548(6)

loop_
_oxford_twin_element_scale_factors
0.553(10)
0.447(10)
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
B1 . N1 . 1.635(6) yes
B1 . O1 . 1.458(6) yes
B1 . O2 . 1.469(6) yes
B1 . C2 . 1.554(7) yes
N1 . C5 . 1.480(6) yes
N1 . C6 . 1.460(6) yes
N1 . C7 . 1.482(6) yes
O1 . C3 . 1.317(6) yes
O2 . C4 . 1.327(6) yes
O3 . C3 . 1.202(6) yes
O4 . C4 . 1.189(6) yes
C1 . C2 . 1.176(6) yes
C1 . H11 . 0.928 no
C3 . C5 . 1.497(7) yes
C4 . C6 . 1.489(7) yes
C5 . H51 . 0.966 no
C5 . H52 . 0.974 no
C6 . H61 . 0.974 no
C6 . H62 . 0.964 no
C7 . H71 . 0.967 no
C7 . H72 . 0.964 no
C7 . H73 . 0.958 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
N1 . B1 . O1 . 102.9(3) yes
N1 . B1 . O2 . 101.8(3) yes
O1 . B1 . O2 . 110.2(4) yes
N1 . B1 . C2 . 115.4(4) yes
O1 . B1 . C2 . 113.9(4) yes
O2 . B1 . C2 . 111.7(4) yes
B1 . N1 . C5 . 103.1(3) yes
B1 . N1 . C6 . 102.9(3) yes
C5 . N1 . C6 . 114.3(4) yes
B1 . N1 . C7 . 114.9(4) yes
C5 . N1 . C7 . 110.7(4) yes
C6 . N1 . C7 . 110.6(4) yes
B1 . O1 . C3 . 114.5(4) yes
B1 . O2 . C4 . 114.6(4) yes
C2 . C1 . H11 . 179.0 no
B1 . C2 . C1 . 175.8(5) yes
O1 . C3 . O3 . 124.5(5) yes
O1 . C3 . C5 . 110.3(4) yes
O3 . C3 . C5 . 125.2(5) yes
O2 . C4 . O4 . 124.2(5) yes
O2 . C4 . C6 . 108.9(4) yes
O4 . C4 . C6 . 126.7(5) yes
C3 . C5 . N1 . 107.8(4) yes
C3 . C5 . H51 . 111.7 no
N1 . C5 . H51 . 110.7 no
C3 . C5 . H52 . 109.2 no
N1 . C5 . H52 . 107.8 no
H51 . C5 . H52 . 109.5 no
C4 . C6 . N1 . 109.1(4) yes
C4 . C6 . H61 . 108.2 no
N1 . C6 . H61 . 108.0 no
C4 . C6 . H62 . 110.3 no
N1 . C6 . H62 . 108.8 no
H61 . C6 . H62 . 112.4 no
N1 . C7 . H71 . 108.8 no
N1 . C7 . H72 . 109.6 no
H71 . C7 . H72 . 110.4 no
N1 . C7 . H73 . 108.1 no
H71 . C7 . H73 . 109.8 no
H72 . C7 . H73 . 110.0 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
C1 . H11 . O2 4_445 166.59(15) 0.928 2.405 3.315(8) yes
C6 . H61 . O1 1_655 133.24(16) 0.974 2.596 3.339(8) yes
C7 . H73 . O4 4_545 141.55(18) 0.958 2.541 3.345(8) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 29/07/13 at 09:38:38
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
SUMFIX ELEMENT SCALES 
RIDE C   (   1,X'S) H   (  11,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) H   (  52,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) H   (  62,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) H   (  72,X'S) H   (  73,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 29/07/13 at 09:38:38
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
U(IJ) 0.0, 0.01 = C(3) TO C(5) 
U(IJ) 0.0, 0.01 = C(4) TO C(6) 
U(IJ) 0.0, 0.01 = N(1) TO C(5) 
U(IJ) 0.0, 0.005 = N(1) TO C(6) 
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
0 0 2 x .
1 0 3 x .
2 0 4 x .
3 1 1 x .
2 3 0 x .





_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/pentane'
####################################################################### 
# 
# 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_CS002d
_database_code_depnum_ccdc_archive 'CCDC 1037265'
_audit_update_record             
;
2014-12-03 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
_audit_creation_date             13-09-05
_audit_creation_method           CRYSTALS_ver_14.23

_oxford_structure_analysis_title 'CS002d At 9:22 on 5/ 9'
_chemical_name_systematic        ?
_chemical_melting_point          ?

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
#

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          SQUEEZE
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   12.2088(3)
_cell_length_b                   19.7555(4)
_cell_length_c                   21.8833(5)
_cell_angle_alpha                64.8712(13)
_cell_angle_beta                 79.6801(12)
_cell_angle_gamma                89.3128(15)
_cell_volume                     4689.03(19)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 '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'


_cell_formula_units_Z            4

# Given Formula = C45 H38 B1 Cl2 N1 O6 P2 Ru1 
# Dc =      1.32 Fooo =   1818.40 Mu =      5.61 M =   1867.07
# Found Formula = C45.30 H38.60 B1 Cl0.60 N1 O6 P2 Ru1 
# Dc =      1.26 FOOO =   1818.40 Mu =      4.81 M =   1776.21

_chemical_formula_sum            'C45.30 H38.60 B1 Cl0.60 N1 O6 P2 Ru1'
_chemical_formula_moiety         'C45 H38 B1 Cl0 N1 O6 P2 Ru1, 0.3(C1 H2 Cl2)'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         888.11


_cell_measurement_reflns_used    143235
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      25
_cell_measurement_temperature    200

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_max          0.320

_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1818.400
_exptl_absorpt_coefficient_mu    0.481

# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 0 1 0.143
-6 -11 -1 0.102
0 -1 0 0.040
0 1 0 0.033
0 0 -1 0.030
0 5 -1 0.030
0 -1 12 0.020
0 -4 -3 0.050
1 -9 0 0.045
-5 4 -1 0.160
1 0 5 0.035
-4 0 -8 0.120


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.031 0.500 0.000 632 60 ' '
2 0.000 0.500 0.500 47 4 ' '
_platon_squeeze_details          
;
;

# 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       ω

# 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    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      200
_diffrn_reflns_number            56843
_reflns_number_total             16497
_diffrn_reflns_av_R_equivalents  0.149
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 16497 
# Theoretical number of reflections is about 33105 


_diffrn_reflns_theta_min         2.650
_diffrn_reflns_theta_max         25.018
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        25.018
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -20
_reflns_limit_k_max              23
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_oxford_diffrn_Wilson_B_factor   3.15
_oxford_diffrn_Wilson_scale      44.33

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

_refine_diff_density_min         -1.17
_refine_diff_density_max         1.45


# 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         16489
_refine_ls_number_restraints     0
_refine_ls_number_parameters     1036
_oxford_refine_ls_R_factor_ref   0.1146
_refine_ls_wR_factor_ref         0.2104
_refine_ls_goodness_of_fit_ref   0.9627
_refine_ls_shift/su_max          0.0010496
_refine_ls_shift/su_mean         0.0000262


# The values computed from all data 
_oxford_reflns_number_all        16489
_refine_ls_R_factor_all          0.1146
_refine_ls_wR_factor_all         0.2104

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10632
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_gt          0.1668

# 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, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 25.4 38.0 19.3 5.01 
;

# 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
B1 B 0.3155(6) 0.8259(5) 0.5873(4) 0.0436 1.0000 Uani . . . . . .
B2 B 0.8661(7) -0.0867(5) 0.7124(4) 0.0503 1.0000 Uani . . . . . .
Cl1 Cl 0.6924(16) 0.6619(8) 0.0955(7) 0.2896 0.6000 Uani . . . . . .
Cl2 Cl 0.9148(13) 0.7146(10) 0.0256(8) 0.2795 0.6000 Uani . . . . . .
N1 N 0.2810(5) 0.8324(3) 0.6617(3) 0.0466 1.0000 Uani . . . . . .
N2 N 0.8328(5) -0.0316(3) 0.6383(3) 0.0506 1.0000 Uani . . . . . .
O1 O 0.2344(4) 0.8729(3) 0.5491(2) 0.0507 1.0000 Uani . . . . . .
O2 O 0.4273(4) 0.8671(3) 0.5615(3) 0.0542 1.0000 Uani . . . . . .
O3 O 0.1217(5) 0.9623(3) 0.5505(3) 0.0642 1.0000 Uani . . . . . .
O4 O 0.5651(5) 0.9010(4) 0.5994(3) 0.0799 1.0000 Uani . . . . . .
O8 O 0.2917(5) 0.3926(3) 0.7266(4) 0.0780 1.0000 Uani . . . . . .
O9 O 0.2832(6) 0.5849(4) 0.4992(3) 0.0788 1.0000 Uani . . . . . .
O11 O 0.9341(4) -0.1400(3) 0.6954(3) 0.0639 1.0000 Uani . . . . . .
O12 O 0.7522(5) -0.1226(4) 0.7510(3) 0.0842 1.0000 Uani . . . . . .
O13 O 0.9591(5) -0.1851(3) 0.6165(4) 0.0801 1.0000 Uani . . . . . .
O14 O 0.5742(6) -0.0959(8) 0.7511(5) 0.1613 1.0000 Uani . . . . . .
O18 O 1.0755(4) 0.1681(3) 0.8654(3) 0.0647 1.0000 Uani . . . . . .
O19 O 0.9725(5) -0.0758(4) 0.9690(3) 0.0761 1.0000 Uani . . . . . .
P1 P 0.49517(14) 0.57893(10) 0.62500(10) 0.0457 1.0000 Uani . . . . . .
P2 P 0.10377(15) 0.56029(11) 0.67667(11) 0.0536 1.0000 Uani . . . . . .
P3 P 0.81024(12) 0.07509(10) 0.83271(8) 0.0387 1.0000 Uani . . . . . .
P4 P 1.18690(13) 0.02668(9) 0.79075(8) 0.0377 1.0000 Uani . . . . . .
Ru1 Ru 0.29948(4) 0.56251(3) 0.64564(3) 0.0466 1.0000 Uani . . . . . .
Ru2 Ru 1.00100(4) 0.05046(3) 0.82291(3) 0.0387 1.0000 Uani . . . . . .
C1 C 0.3068(5) 0.6769(4) 0.6140(4) 0.0476 1.0000 Uani . . . . . .
C2 C 0.3121(5) 0.7438(4) 0.5971(4) 0.0464 1.0000 Uani . . . . . .
C3 C 0.1850(6) 0.9154(4) 0.5756(4) 0.0501 1.0000 Uani . . . . . .
C4 C 0.4719(6) 0.8737(5) 0.6093(4) 0.0575 1.0000 Uani . . . . . .
C5 C 0.2204(6) 0.9021(5) 0.6427(4) 0.0551 1.0000 Uani . . . . . .
C6 C 0.3924(6) 0.8423(5) 0.6778(4) 0.0593 1.0000 Uani . . . . . .
C7 C 0.2092(7) 0.7682(5) 0.7174(4) 0.0672 1.0000 Uani . . . . . .
C8 C 0.2961(6) 0.4565(5) 0.6933(4) 0.0563 1.0000 Uani . . . . . .
C9 C 0.2900(6) 0.5752(4) 0.5532(4) 0.0509 1.0000 Uani . . . . . .
C11 C 0.9555(5) -0.0095(4) 0.7735(3) 0.0441 1.0000 Uani . . . . . .
C12 C 0.9213(5) -0.0446(4) 0.7459(4) 0.0506 1.0000 Uani . . . . . .
C13 C 0.9182(6) -0.1415(4) 0.6371(4) 0.0555 1.0000 Uani . . . . . .
C14 C 0.6721(7) -0.0820(9) 0.7229(7) 0.0988 1.0000 Uani . . . . . .
C15 C 0.8462(6) -0.0820(4) 0.6023(4) 0.0534 1.0000 Uani . . . . . .
C16 C 0.7166(7) -0.0182(6) 0.6569(6) 0.0768 1.0000 Uani . . . . . .
C17 C 0.9040(7) 0.0391(4) 0.5998(4) 0.0620 1.0000 Uani . . . . . .
C18 C 1.0465(5) 0.1222(4) 0.8519(3) 0.0473 1.0000 Uani . . . . . .
C19 C 0.9806(5) -0.0329(4) 0.9154(4) 0.0440 1.0000 Uani . . . . . .
C21 C 0.0296(6) 0.6116(4) 0.6076(4) 0.0529 1.0000 Uani . . . . . .
C22 C 0.0546(7) 0.6886(5) 0.5692(4) 0.0645 1.0000 Uani . . . . . .
C23 C 0.0000(7) 0.7297(5) 0.5162(4) 0.0636 1.0000 Uani . . . . . .
C24 C -0.0776(7) 0.6953(6) 0.4985(5) 0.0757 1.0000 Uani . . . . . .
C25 C -0.1022(8) 0.6204(6) 0.5350(6) 0.0885 1.0000 Uani . . . . . .
C26 C -0.0511(7) 0.5789(6) 0.5897(5) 0.0774 1.0000 Uani . . . . . .
C31 C 0.0517(7) 0.5919(5) 0.7422(4) 0.0641 1.0000 Uani . . . . . .
C32 C -0.0417(8) 0.6331(6) 0.7408(5) 0.0852 1.0000 Uani . . . . . .
C33 C -0.0809(10) 0.6575(8) 0.7914(6) 0.1141 1.0000 Uani . . . . . .
C34 C -0.0289(10) 0.6378(8) 0.8459(7) 0.1077 1.0000 Uani . . . . . .
C35 C 0.0624(11) 0.5964(9) 0.8507(6) 0.1142 1.0000 Uani . . . . . .
C36 C 0.1031(8) 0.5748(7) 0.7983(5) 0.0870 1.0000 Uani . . . . . .
C41 C 0.0427(6) 0.4642(5) 0.7126(5) 0.0729 1.0000 Uani . . . . . .
C42 C 0.0553(8) 0.4269(6) 0.6692(8) 0.0982 1.0000 Uani . . . . . .
C43 C 0.0175(9) 0.3531(7) 0.6941(11) 0.1332 1.0000 Uani . . . . . .
C44 C -0.0322(13) 0.3162(8) 0.7628(13) 0.1543 1.0000 Uani . . . . . .
C45 C -0.0466(13) 0.3497(9) 0.8053(9) 0.1463 1.0000 Uani . . . . . .
C46 C -0.0118(8) 0.4259(6) 0.7796(6) 0.1024 1.0000 Uani . . . . . .
C51 C 0.5534(6) 0.6380(4) 0.6588(4) 0.0512 1.0000 Uani . . . . . .
C52 C 0.6547(7) 0.6813(5) 0.6239(5) 0.0695 1.0000 Uani . . . . . .
C53 C 0.7020(9) 0.7216(6) 0.6523(7) 0.0894 1.0000 Uani . . . . . .
C54 C 0.6515(10) 0.7194(6) 0.7145(7) 0.0942 1.0000 Uani . . . . . .
C55 C 0.5516(9) 0.6771(7) 0.7490(6) 0.0914 1.0000 Uani . . . . . .
C56 C 0.5023(7) 0.6352(5) 0.7212(5) 0.0699 1.0000 Uani . . . . . .
C61 C 0.5609(5) 0.6229(4) 0.5331(4) 0.0459 1.0000 Uani . . . . . .
C62 C 0.5424(6) 0.6958(4) 0.4924(4) 0.0592 1.0000 Uani . . . . . .
C63 C 0.5924(7) 0.7303(5) 0.4241(4) 0.0622 1.0000 Uani . . . . . .
C64 C 0.6587(6) 0.6906(5) 0.3952(4) 0.0584 1.0000 Uani . . . . . .
C65 C 0.6771(7) 0.6182(4) 0.4343(4) 0.0565 1.0000 Uani . . . . . .
C66 C 0.6282(6) 0.5837(4) 0.5032(4) 0.0530 1.0000 Uani . . . . . .
C71 C 0.5687(5) 0.4932(4) 0.6584(4) 0.0498 1.0000 Uani . . . . . .
C72 C 0.6561(7) 0.4873(5) 0.6934(4) 0.0665 1.0000 Uani . . . . . .
C73 C 0.7153(8) 0.4233(5) 0.7122(5) 0.0787 1.0000 Uani . . . . . .
C74 C 0.6903(8) 0.3648(5) 0.6977(5) 0.0785 1.0000 Uani . . . . . .
C75 C 0.6029(7) 0.3703(5) 0.6631(4) 0.0662 1.0000 Uani . . . . . .
C76 C 0.5447(6) 0.4342(4) 0.6437(4) 0.0539 1.0000 Uani . . . . . .
C81 C 0.7096(5) -0.0060(4) 0.8828(3) 0.0405 1.0000 Uani . . . . . .
C82 C 0.7376(6) -0.0777(4) 0.8940(4) 0.0503 1.0000 Uani . . . . . .
C83 C 0.6610(7) -0.1383(5) 0.9308(4) 0.0621 1.0000 Uani . . . . . .
C84 C 0.5531(6) -0.1283(5) 0.9575(4) 0.0590 1.0000 Uani . . . . . .
C85 C 0.5246(5) -0.0581(5) 0.9469(4) 0.0523 1.0000 Uani . . . . . .
C86 C 0.6012(5) 0.0041(5) 0.9102(4) 0.0511 1.0000 Uani . . . . . .
C91 C 0.7682(5) 0.1369(4) 0.8750(3) 0.0376 1.0000 Uani . . . . . .
C92 C 0.7000(6) 0.1952(4) 0.8505(4) 0.0503 1.0000 Uani . . . . . .
C93 C 0.6737(6) 0.2412(5) 0.8835(4) 0.0579 1.0000 Uani . . . . . .
C94 C 0.7150(6) 0.2283(4) 0.9420(4) 0.0563 1.0000 Uani . . . . . .
C95 C 0.7805(6) 0.1690(4) 0.9683(4) 0.0508 1.0000 Uani . . . . . .
C96 C 0.8072(5) 0.1240(4) 0.9354(3) 0.0489 1.0000 Uani . . . . . .
C101 C 0.7623(5) 0.1228(4) 0.7509(3) 0.0415 1.0000 Uani . . . . . .
C102 C 0.8279(6) 0.1829(4) 0.6969(4) 0.0566 1.0000 Uani . . . . . .
C103 C 0.7936(7) 0.2221(5) 0.6358(4) 0.0680 1.0000 Uani . . . . . .
C104 C 0.6915(7) 0.2030(5) 0.6263(4) 0.0596 1.0000 Uani . . . . . .
C105 C 0.6251(6) 0.1450(5) 0.6788(4) 0.0557 1.0000 Uani . . . . . .
C106 C 0.6597(6) 0.1053(4) 0.7411(4) 0.0510 1.0000 Uani . . . . . .
C111 C 1.2439(5) 0.0560(4) 0.6991(3) 0.0414 1.0000 Uani . . . . . .
C112 C 1.1776(6) 0.0885(4) 0.6506(4) 0.0486 1.0000 Uani . . . . . .
C113 C 1.2214(6) 0.1108(4) 0.5807(4) 0.0558 1.0000 Uani . . . . . .
C114 C 1.3309(6) 0.1006(4) 0.5598(4) 0.0568 1.0000 Uani . . . . . .
C115 C 1.3974(6) 0.0671(4) 0.6086(4) 0.0540 1.0000 Uani . . . . . .
C116 C 1.3549(5) 0.0450(4) 0.6778(3) 0.0441 1.0000 Uani . . . . . .
C121 C 1.2215(5) -0.0715(4) 0.8304(3) 0.0440 1.0000 Uani . . . . . .
C122 C 1.3291(6) -0.0905(4) 0.8398(4) 0.0483 1.0000 Uani . . . . . .
C123 C 1.3552(7) -0.1649(4) 0.8659(4) 0.0554 1.0000 Uani . . . . . .
C124 C 1.2728(7) -0.2211(5) 0.8845(4) 0.0622 1.0000 Uani . . . . . .
C125 C 1.1650(7) -0.2027(4) 0.8755(4) 0.0566 1.0000 Uani . . . . . .
C126 C 1.1398(6) -0.1295(4) 0.8489(3) 0.0465 1.0000 Uani . . . . . .
C131 C 1.2805(5) 0.0745(4) 0.8180(3) 0.0399 1.0000 Uani . . . . . .
C132 C 1.2779(6) 0.0493(4) 0.8886(3) 0.0493 1.0000 Uani . . . . . .
C133 C 1.3312(6) 0.0921(5) 0.9127(4) 0.0583 1.0000 Uani . . . . . .
C134 C 1.3891(6) 0.1587(5) 0.8674(4) 0.0574 1.0000 Uani . . . . . .
C135 C 1.3941(7) 0.1834(5) 0.7991(4) 0.0632 1.0000 Uani . . . . . .
C136 C 1.3387(6) 0.1422(4) 0.7731(4) 0.0506 1.0000 Uani . . . . . .
C201 C 0.816(3) 0.708(2) 0.0831(19) 0.1932 0.6000 Uani . . . . . .
H1 H 0.3069 0.5524 0.7194 0.0566 1.0000 Uiso R . . . . .
H2 H 1.0170 0.1167 0.7496 0.0472 1.0000 Uiso R . . . . .
H51 H 0.2684 0.9429 0.6366 0.0660 1.0000 Uiso R . . . . .
H52 H 0.1568 0.8957 0.6773 0.0660 1.0000 Uiso R . . . . .
H61 H 0.3899 0.8761 0.6984 0.0712 1.0000 Uiso R . . . . .
H62 H 0.4146 0.7954 0.7078 0.0712 1.0000 Uiso R . . . . .
H71 H 0.1934 0.7764 0.7577 0.0811 1.0000 Uiso R . . . . .
H72 H 0.2472 0.7237 0.7266 0.0811 1.0000 Uiso R . . . . .
H73 H 0.1413 0.7633 0.7037 0.0811 1.0000 Uiso R . . . . .
H151 H 0.8804 -0.0543 0.5554 0.0647 1.0000 Uiso R . . . . .
H152 H 0.7753 -0.1036 0.6051 0.0647 1.0000 Uiso R . . . . .
H161 H 0.7118 0.0273 0.6617 0.0942 1.0000 Uiso R . . . . .
H162 H 0.6758 -0.0163 0.6231 0.0942 1.0000 Uiso R . . . . .
H171 H 0.8796 0.0676 0.5579 0.0748 1.0000 Uiso R . . . . .
H172 H 0.8977 0.0668 0.6266 0.0748 1.0000 Uiso R . . . . .
H173 H 0.9796 0.0286 0.5902 0.0748 1.0000 Uiso R . . . . .
H221 H 0.1094 0.7131 0.5801 0.0751 1.0000 Uiso R . . . . .
H231 H 0.0167 0.7823 0.4917 0.0780 1.0000 Uiso R . . . . .
H241 H -0.1138 0.7232 0.4613 0.0910 1.0000 Uiso R . . . . .
H251 H -0.1559 0.5959 0.5232 0.1071 1.0000 Uiso R . . . . .
H261 H -0.0714 0.5268 0.6149 0.0929 1.0000 Uiso R . . . . .
H321 H -0.0805 0.6450 0.7040 0.1050 1.0000 Uiso R . . . . .
H331 H -0.1432 0.6872 0.7879 0.1348 1.0000 Uiso R . . . . .
H341 H -0.0575 0.6528 0.8812 0.1409 1.0000 Uiso R . . . . .
H351 H 0.0990 0.5837 0.8886 0.1403 1.0000 Uiso R . . . . .
H361 H 0.1672 0.5467 0.8014 0.1068 1.0000 Uiso R . . . . .
H421 H 0.0892 0.4534 0.6221 0.1196 1.0000 Uiso R . . . . .
H431 H 0.0258 0.3276 0.6654 0.1561 1.0000 Uiso R . . . . .
H441 H -0.0583 0.2651 0.7809 0.1893 1.0000 Uiso R . . . . .
H451 H -0.0792 0.3225 0.8526 0.1755 1.0000 Uiso R . . . . .
H461 H -0.0254 0.4511 0.8084 0.1194 1.0000 Uiso R . . . . .
H521 H 0.6911 0.6827 0.5811 0.0816 1.0000 Uiso R . . . . .
H531 H 0.7702 0.7510 0.6284 0.1067 1.0000 Uiso R . . . . .
H541 H 0.6847 0.7474 0.7334 0.1131 1.0000 Uiso R . . . . .
H551 H 0.5163 0.6757 0.7919 0.1091 1.0000 Uiso R . . . . .
H561 H 0.4342 0.6058 0.7454 0.0864 1.0000 Uiso R . . . . .
H621 H 0.4944 0.7224 0.5121 0.0702 1.0000 Uiso R . . . . .
H631 H 0.5811 0.7813 0.3970 0.0751 1.0000 Uiso R . . . . .
H641 H 0.6917 0.7137 0.3477 0.0717 1.0000 Uiso R . . . . .
H651 H 0.7238 0.5914 0.4141 0.0674 1.0000 Uiso R . . . . .
H661 H 0.6401 0.5328 0.5301 0.0645 1.0000 Uiso R . . . . .
H721 H 0.6760 0.5271 0.7037 0.0782 1.0000 Uiso R . . . . .
H731 H 0.7738 0.4193 0.7366 0.0898 1.0000 Uiso R . . . . .
H741 H 0.7322 0.3217 0.7109 0.0932 1.0000 Uiso R . . . . .
H751 H 0.5841 0.3305 0.6525 0.0801 1.0000 Uiso R . . . . .
H761 H 0.4859 0.4376 0.6196 0.0650 1.0000 Uiso R . . . . .
H821 H 0.8112 -0.0854 0.8763 0.0606 1.0000 Uiso R . . . . .
H831 H 0.6817 -0.1871 0.9377 0.0764 1.0000 Uiso R . . . . .
H841 H 0.5001 -0.1701 0.9829 0.0691 1.0000 Uiso R . . . . .
H851 H 0.4509 -0.0514 0.9654 0.0616 1.0000 Uiso R . . . . .
H861 H 0.5797 0.0528 0.9035 0.0596 1.0000 Uiso R . . . . .
H921 H 0.6703 0.2034 0.8108 0.0593 1.0000 Uiso R . . . . .
H931 H 0.6283 0.2817 0.8658 0.0681 1.0000 Uiso R . . . . .
H941 H 0.6987 0.2603 0.9643 0.0682 1.0000 Uiso R . . . . .
H951 H 0.8066 0.1592 1.0094 0.0590 1.0000 Uiso R . . . . .
H961 H 0.8529 0.0837 0.9534 0.0574 1.0000 Uiso R . . . . .
H1021 H 0.8988 0.1965 0.7022 0.0686 1.0000 Uiso R . . . . .
H1031 H 0.8399 0.2630 0.5999 0.0822 1.0000 Uiso R . . . . .
H1041 H 0.6672 0.2300 0.5840 0.0714 1.0000 Uiso R . . . . .
H1051 H 0.5548 0.1314 0.6728 0.0661 1.0000 Uiso R . . . . .
H1061 H 0.6117 0.0655 0.7771 0.0613 1.0000 Uiso R . . . . .
H1121 H 1.1020 0.0959 0.6647 0.0619 1.0000 Uiso R . . . . .
H1131 H 1.1752 0.1330 0.5477 0.0687 1.0000 Uiso R . . . . .
H1141 H 1.3610 0.1162 0.5124 0.0714 1.0000 Uiso R . . . . .
H1151 H 1.4728 0.0594 0.5941 0.0645 1.0000 Uiso R . . . . .
H1161 H 1.4010 0.0221 0.7107 0.0537 1.0000 Uiso R . . . . .
H1221 H 1.3859 -0.0523 0.8282 0.0574 1.0000 Uiso R . . . . .
H1231 H 1.4295 -0.1771 0.8711 0.0688 1.0000 Uiso R . . . . .
H1241 H 1.2907 -0.2720 0.9030 0.0748 1.0000 Uiso R . . . . .
H1251 H 1.1083 -0.2413 0.8880 0.0681 1.0000 Uiso R . . . . .
H1261 H 1.0655 -0.1177 0.8431 0.0541 1.0000 Uiso R . . . . .
H1321 H 1.2396 0.0024 0.9200 0.0597 1.0000 Uiso R . . . . .
H1331 H 1.3277 0.0750 0.9607 0.0693 1.0000 Uiso R . . . . .
H1341 H 1.4263 0.1878 0.8838 0.0685 1.0000 Uiso R . . . . .
H1351 H 1.4344 0.2297 0.7682 0.0745 1.0000 Uiso R . . . . .
H1361 H 1.3419 0.1606 0.7250 0.0606 1.0000 Uiso R . . . . .
H2011 H 0.7972 0.7566 0.0771 0.2279 0.6000 Uiso R . . . . .
H2012 H 0.8434 0.6832 0.1245 0.2279 0.6000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.16688(10)
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
B1 . N1 . 1.666(9) yes
B1 . O1 . 1.468(9) yes
B1 . O2 . 1.486(9) yes
B1 . C2 . 1.543(10) yes
B2 . N2 . 1.644(10) yes
B2 . O11 . 1.461(10) yes
B2 . O12 . 1.498(9) yes
B2 . C12 . 1.546(10) yes
Cl1 . C201 . 1.68(3) yes
Cl2 . C201 . 1.54(4) yes
N1 . C5 . 1.487(9) yes
N1 . C6 . 1.499(9) yes
N1 . C7 . 1.481(9) yes
N2 . C15 . 1.502(8) yes
N2 . C16 . 1.456(9) yes
N2 . C17 . 1.478(10) yes
O1 . C3 . 1.296(9) yes
O2 . C4 . 1.314(9) yes
O3 . C3 . 1.209(9) yes
O4 . C4 . 1.209(9) yes
O8 . C8 . 1.156(9) yes
O9 . C9 . 1.131(9) yes
O11 . C13 . 1.337(9) yes
O12 . C14 . 1.325(14) yes
O13 . C13 . 1.198(9) yes
O14 . C14 . 1.219(11) yes
O18 . C18 . 1.145(8) yes
O19 . C19 . 1.105(8) yes
P1 . Ru1 . 2.3505(18) yes
P1 . C51 . 1.832(7) yes
P1 . C61 . 1.844(7) yes
P1 . C71 . 1.831(7) yes
P2 . Ru1 . 2.3597(19) yes
P2 . C21 . 1.817(8) yes
P2 . C31 . 1.809(9) yes
P2 . C41 . 1.826(8) yes
P3 . Ru2 . 2.3642(16) yes
P3 . C81 . 1.831(6) yes
P3 . C91 . 1.841(6) yes
P3 . C101 . 1.835(6) yes
P4 . Ru2 . 2.3558(16) yes
P4 . C111 . 1.834(6) yes
P4 . C121 . 1.838(7) yes
P4 . C131 . 1.817(6) yes
Ru1 . C1 . 2.060(7) yes
Ru1 . C8 . 1.899(8) yes
Ru1 . C9 . 1.955(8) yes
Ru1 . H1 . 1.560 no
Ru2 . C11 . 2.049(7) yes
Ru2 . C18 . 1.904(7) yes
Ru2 . C19 . 1.967(7) yes
Ru2 . H2 . 1.560 no
C1 . C2 . 1.213(10) yes
C3 . C5 . 1.521(10) yes
C4 . C6 . 1.508(11) yes
C5 . H51 . 0.950 no
C5 . H52 . 0.950 no
C6 . H61 . 0.950 no
C6 . H62 . 0.950 no
C7 . H71 . 0.950 no
C7 . H72 . 0.950 no
C7 . H73 . 0.950 no
C11 . C12 . 1.215(10) yes
C13 . C15 . 1.479(11) yes
C14 . C16 . 1.469(16) yes
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C16 . H161 . 0.950 no
C16 . H162 . 0.950 no
C17 . H171 . 0.950 no
C17 . H172 . 0.950 no
C17 . H173 . 0.950 no
C21 . C22 . 1.395(11) yes
C21 . C26 . 1.381(11) yes
C22 . C23 . 1.383(11) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.371(12) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.357(14) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.384(13) yes
C25 . H251 . 0.950 no
C26 . H261 . 0.950 no
C31 . C32 . 1.390(12) yes
C31 . C36 . 1.392(12) yes
C32 . C33 . 1.394(15) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.360(16) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.367(17) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.397(15) yes
C35 . H351 . 0.950 no
C36 . H361 . 0.950 no
C41 . C42 . 1.415(16) yes
C41 . C46 . 1.374(14) yes
C42 . C43 . 1.373(15) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.38(3) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.34(3) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.405(19) yes
C45 . H451 . 0.950 no
C46 . H461 . 0.950 no
C51 . C52 . 1.405(11) yes
C51 . C56 . 1.375(11) yes
C52 . C53 . 1.385(12) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.372(16) yes
C53 . H531 . 0.950 no
C54 . C55 . 1.384(16) yes
C54 . H541 . 0.950 no
C55 . C56 . 1.410(13) yes
C55 . H551 . 0.950 no
C56 . H561 . 0.950 no
C61 . C62 . 1.377(10) yes
C61 . C66 . 1.387(10) yes
C62 . C63 . 1.374(11) yes
C62 . H621 . 0.950 no
C63 . C64 . 1.377(11) yes
C63 . H631 . 0.950 no
C64 . C65 . 1.360(11) yes
C64 . H641 . 0.950 no
C65 . C66 . 1.381(11) yes
C65 . H651 . 0.950 no
C66 . H661 . 0.950 no
C71 . C72 . 1.398(10) yes
C71 . C76 . 1.382(10) yes
C72 . C73 . 1.389(12) yes
C72 . H721 . 0.950 no
C73 . C74 . 1.374(14) yes
C73 . H731 . 0.950 no
C74 . C75 . 1.393(13) yes
C74 . H741 . 0.950 no
C75 . C76 . 1.381(11) yes
C75 . H751 . 0.950 no
C76 . H761 . 0.950 no
C81 . C82 . 1.380(10) yes
C81 . C86 . 1.401(9) yes
C82 . C83 . 1.376(10) yes
C82 . H821 . 0.950 no
C83 . C84 . 1.390(11) yes
C83 . H831 . 0.950 no
C84 . C85 . 1.358(11) yes
C84 . H841 . 0.950 no
C85 . C86 . 1.397(10) yes
C85 . H851 . 0.950 no
C86 . H861 . 0.950 no
C91 . C92 . 1.385(9) yes
C91 . C96 . 1.403(9) yes
C92 . C93 . 1.386(10) yes
C92 . H921 . 0.950 no
C93 . C94 . 1.382(11) yes
C93 . H931 . 0.950 no
C94 . C95 . 1.383(11) yes
C94 . H941 . 0.950 no
C95 . C96 . 1.367(10) yes
C95 . H951 . 0.950 no
C96 . H961 . 0.950 no
C101 . C102 . 1.393(10) yes
C101 . C106 . 1.380(9) yes
C102 . C103 . 1.369(11) yes
C102 . H1021 . 0.950 no
C103 . C104 . 1.382(11) yes
C103 . H1031 . 0.950 no
C104 . C105 . 1.364(11) yes
C104 . H1041 . 0.950 no
C105 . C106 . 1.394(10) yes
C105 . H1051 . 0.950 no
C106 . H1061 . 0.950 no
C111 . C112 . 1.381(9) yes
C111 . C116 . 1.399(9) yes
C112 . C113 . 1.401(10) yes
C112 . H1121 . 0.950 no
C113 . C114 . 1.374(11) yes
C113 . H1131 . 0.950 no
C114 . C115 . 1.390(11) yes
C114 . H1141 . 0.950 no
C115 . C116 . 1.384(10) yes
C115 . H1151 . 0.950 no
C116 . H1161 . 0.950 no
C121 . C122 . 1.388(9) yes
C121 . C126 . 1.401(9) yes
C122 . C123 . 1.389(10) yes
C122 . H1221 . 0.950 no
C123 . C124 . 1.380(11) yes
C123 . H1231 . 0.950 no
C124 . C125 . 1.387(11) yes
C124 . H1241 . 0.950 no
C125 . C126 . 1.365(10) yes
C125 . H1251 . 0.950 no
C126 . H1261 . 0.950 no
C131 . C132 . 1.401(9) yes
C131 . C136 . 1.385(9) yes
C132 . C133 . 1.392(10) yes
C132 . H1321 . 0.950 no
C133 . C134 . 1.370(11) yes
C133 . H1331 . 0.950 no
C134 . C135 . 1.350(11) yes
C134 . H1341 . 0.950 no
C135 . C136 . 1.411(10) yes
C135 . H1351 . 0.950 no
C136 . H1361 . 0.950 no
C201 . H2011 . 0.950 no
C201 . H2012 . 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
N1 . B1 . O1 . 100.9(5) yes
N1 . B1 . O2 . 99.7(5) yes
O1 . B1 . O2 . 109.7(6) yes
N1 . B1 . C2 . 112.2(6) yes
O1 . B1 . C2 . 116.1(5) yes
O2 . B1 . C2 . 116.0(6) yes
N2 . B2 . O11 . 102.7(6) yes
N2 . B2 . O12 . 98.7(6) yes
O11 . B2 . O12 . 110.3(6) yes
N2 . B2 . C12 . 114.1(6) yes
O11 . B2 . C12 . 115.7(6) yes
O12 . B2 . C12 . 113.7(6) yes
B1 . N1 . C5 . 102.8(5) yes
B1 . N1 . C6 . 102.7(5) yes
C5 . N1 . C6 . 112.2(6) yes
B1 . N1 . C7 . 114.8(6) yes
C5 . N1 . C7 . 110.4(6) yes
C6 . N1 . C7 . 113.4(6) yes
B2 . N2 . C15 . 100.9(6) yes
B2 . N2 . C16 . 103.9(6) yes
C15 . N2 . C16 . 112.8(6) yes
B2 . N2 . C17 . 114.1(5) yes
C15 . N2 . C17 . 112.6(6) yes
C16 . N2 . C17 . 111.9(7) yes
B1 . O1 . C3 . 114.6(5) yes
B1 . O2 . C4 . 114.1(6) yes
B2 . O11 . C13 . 112.3(6) yes
B2 . O12 . C14 . 112.0(8) yes
Ru1 . P1 . C51 . 116.4(2) yes
Ru1 . P1 . C61 . 114.0(2) yes
C51 . P1 . C61 . 103.0(3) yes
Ru1 . P1 . C71 . 116.0(2) yes
C51 . P1 . C71 . 103.1(3) yes
C61 . P1 . C71 . 102.4(3) yes
Ru1 . P2 . C21 . 116.6(2) yes
Ru1 . P2 . C31 . 116.6(3) yes
C21 . P2 . C31 . 104.4(4) yes
Ru1 . P2 . C41 . 109.9(3) yes
C21 . P2 . C41 . 103.8(4) yes
C31 . P2 . C41 . 104.1(5) yes
Ru2 . P3 . C81 . 116.5(2) yes
Ru2 . P3 . C91 . 115.11(19) yes
C81 . P3 . C91 . 101.8(3) yes
Ru2 . P3 . C101 . 115.2(2) yes
C81 . P3 . C101 . 104.1(3) yes
C91 . P3 . C101 . 102.2(3) yes
Ru2 . P4 . C111 . 118.4(2) yes
Ru2 . P4 . C121 . 116.2(2) yes
C111 . P4 . C121 . 103.1(3) yes
Ru2 . P4 . C131 . 109.8(2) yes
C111 . P4 . C131 . 104.5(3) yes
C121 . P4 . C131 . 103.4(3) yes
P2 . Ru1 . P1 . 169.53(7) yes
P2 . Ru1 . C1 . 88.55(18) yes
P1 . Ru1 . C1 . 84.16(18) yes
P2 . Ru1 . C8 . 91.5(2) yes
P1 . Ru1 . C8 . 94.0(2) yes
C1 . Ru1 . C8 . 167.6(3) yes
P2 . Ru1 . C9 . 91.9(2) yes
P1 . Ru1 . C9 . 95.7(2) yes
C1 . Ru1 . C9 . 91.1(3) yes
C8 . Ru1 . C9 . 101.2(3) yes
P2 . Ru1 . H1 . 88.0 no
P1 . Ru1 . H1 . 84.3 no
C1 . Ru1 . H1 . 88.9 no
C8 . Ru1 . H1 . 78.7 no
C9 . Ru1 . H1 . 179.9 no
P3 . Ru2 . P4 . 167.92(6) yes
P3 . Ru2 . C11 . 82.73(18) yes
P4 . Ru2 . C11 . 87.29(18) yes
P3 . Ru2 . C18 . 96.21(19) yes
P4 . Ru2 . C18 . 92.28(19) yes
C11 . Ru2 . C18 . 169.0(3) yes
P3 . Ru2 . C19 . 94.07(18) yes
P4 . Ru2 . C19 . 93.90(19) yes
C11 . Ru2 . C19 . 97.1(3) yes
C18 . Ru2 . C19 . 93.9(3) yes
P3 . Ru2 . H2 . 85.9 no
P4 . Ru2 . H2 . 86.2 no
C11 . Ru2 . H2 . 82.9 no
C18 . Ru2 . H2 . 86.0 no
C19 . Ru2 . H2 . 179.9 no
Ru1 . C1 . C2 . 178.1(6) yes
B1 . C2 . C1 . 171.5(8) yes
O1 . C3 . O3 . 126.1(7) yes
O1 . C3 . C5 . 111.5(6) yes
O3 . C3 . C5 . 122.4(7) yes
O2 . C4 . O4 . 124.0(8) yes
O2 . C4 . C6 . 111.4(6) yes
O4 . C4 . C6 . 124.6(7) yes
C3 . C5 . N1 . 105.5(6) yes
C3 . C5 . H51 . 110.6 no
N1 . C5 . H51 . 110.2 no
C3 . C5 . H52 . 110.3 no
N1 . C5 . H52 . 110.7 no
H51 . C5 . H52 . 109.5 no
C4 . C6 . N1 . 105.2(6) yes
C4 . C6 . H61 . 110.6 no
N1 . C6 . H61 . 110.6 no
C4 . C6 . H62 . 110.4 no
N1 . C6 . H62 . 110.5 no
H61 . C6 . H62 . 109.5 no
N1 . C7 . H71 . 109.4 no
N1 . C7 . H72 . 109.2 no
H71 . C7 . H72 . 109.5 no
N1 . C7 . H73 . 109.8 no
H71 . C7 . H73 . 109.5 no
H72 . C7 . H73 . 109.5 no
Ru1 . C8 . O8 . 175.1(7) yes
Ru1 . C9 . O9 . 177.6(7) yes
Ru2 . C11 . C12 . 175.7(6) yes
B2 . C12 . C11 . 174.2(7) yes
O11 . C13 . O13 . 123.4(8) yes
O11 . C13 . C15 . 111.0(6) yes
O13 . C13 . C15 . 125.6(8) yes
O12 . C14 . O14 . 122.5(14) yes
O12 . C14 . C16 . 112.0(7) yes
O14 . C14 . C16 . 125.4(13) yes
N2 . C15 . C13 . 107.5(6) yes
N2 . C15 . H151 . 110.1 no
C13 . C15 . H151 . 109.7 no
N2 . C15 . H152 . 109.8 no
C13 . C15 . H152 . 110.2 no
H151 . C15 . H152 . 109.5 no
C14 . C16 . N2 . 105.8(8) yes
C14 . C16 . H161 . 110.4 no
N2 . C16 . H161 . 110.5 no
C14 . C16 . H162 . 109.9 no
N2 . C16 . H162 . 110.8 no
H161 . C16 . H162 . 109.5 no
N2 . C17 . H171 . 109.1 no
N2 . C17 . H172 . 109.3 no
H171 . C17 . H172 . 109.5 no
N2 . C17 . H173 . 110.1 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
Ru2 . C18 . O18 . 176.0(7) yes
Ru2 . C19 . O19 . 174.2(7) yes
P2 . C21 . C22 . 119.2(6) yes
P2 . C21 . C26 . 124.0(7) yes
C22 . C21 . C26 . 116.8(8) yes
C21 . C22 . C23 . 121.1(8) yes
C21 . C22 . H221 . 119.3 no
C23 . C22 . H221 . 119.6 no
C22 . C23 . C24 . 120.8(8) yes
C22 . C23 . H231 . 119.6 no
C24 . C23 . H231 . 119.6 no
C23 . C24 . C25 . 118.9(9) yes
C23 . C24 . H241 . 121.0 no
C25 . C24 . H241 . 120.2 no
C24 . C25 . C26 . 121.0(9) yes
C24 . C25 . H251 . 119.7 no
C26 . C25 . H251 . 119.3 no
C25 . C26 . C21 . 121.5(9) yes
C25 . C26 . H261 . 119.0 no
C21 . C26 . H261 . 119.5 no
P2 . C31 . C32 . 123.1(7) yes
P2 . C31 . C36 . 121.1(7) yes
C32 . C31 . C36 . 115.8(9) yes
C31 . C32 . C33 . 122.7(10) yes
C31 . C32 . H321 . 118.7 no
C33 . C32 . H321 . 118.7 no
C32 . C33 . C34 . 119.0(11) yes
C32 . C33 . H331 . 120.5 no
C34 . C33 . H331 . 120.4 no
C33 . C34 . C35 . 121.1(12) yes
C33 . C34 . H341 . 119.0 no
C35 . C34 . H341 . 120.0 no
C34 . C35 . C36 . 119.1(11) yes
C34 . C35 . H351 . 120.5 no
C36 . C35 . H351 . 120.3 no
C35 . C36 . C31 . 122.2(10) yes
C35 . C36 . H361 . 119.0 no
C31 . C36 . H361 . 118.8 no
P2 . C41 . C42 . 117.9(8) yes
P2 . C41 . C46 . 123.4(9) yes
C42 . C41 . C46 . 118.7(10) yes
C41 . C42 . C43 . 120.9(14) yes
C41 . C42 . H421 . 119.6 no
C43 . C42 . H421 . 119.5 no
C42 . C43 . C44 . 118.1(16) yes
C42 . C43 . H431 . 121.4 no
C44 . C43 . H431 . 120.5 no
C43 . C44 . C45 . 122.9(14) yes
C43 . C44 . H441 . 119.1 no
C45 . C44 . H441 . 118.0 no
C44 . C45 . C46 . 119.3(17) yes
C44 . C45 . H451 . 121.0 no
C46 . C45 . H451 . 119.7 no
C45 . C46 . C41 . 120.0(15) yes
C45 . C46 . H461 . 120.3 no
C41 . C46 . H461 . 119.7 no
P1 . C51 . C52 . 120.1(6) yes
P1 . C51 . C56 . 119.6(6) yes
C52 . C51 . C56 . 120.1(7) yes
C51 . C52 . C53 . 119.7(10) yes
C51 . C52 . H521 . 120.5 no
C53 . C52 . H521 . 119.8 no
C52 . C53 . C54 . 120.7(10) yes
C52 . C53 . H531 . 119.3 no
C54 . C53 . H531 . 120.0 no
C53 . C54 . C55 . 119.8(9) yes
C53 . C54 . H541 . 120.0 no
C55 . C54 . H541 . 120.2 no
C54 . C55 . C56 . 120.4(10) yes
C54 . C55 . H551 . 120.0 no
C56 . C55 . H551 . 119.6 no
C55 . C56 . C51 . 119.3(9) yes
C55 . C56 . H561 . 120.1 no
C51 . C56 . H561 . 120.7 no
P1 . C61 . C62 . 119.9(6) yes
P1 . C61 . C66 . 121.5(6) yes
C62 . C61 . C66 . 118.6(7) yes
C61 . C62 . C63 . 121.1(8) yes
C61 . C62 . H621 . 119.0 no
C63 . C62 . H621 . 119.9 no
C62 . C63 . C64 . 119.5(7) yes
C62 . C63 . H631 . 120.1 no
C64 . C63 . H631 . 120.4 no
C63 . C64 . C65 . 120.3(7) yes
C63 . C64 . H641 . 119.9 no
C65 . C64 . H641 . 119.7 no
C64 . C65 . C66 . 120.2(7) yes
C64 . C65 . H651 . 119.8 no
C66 . C65 . H651 . 120.0 no
C61 . C66 . C65 . 120.2(7) yes
C61 . C66 . H661 . 119.8 no
C65 . C66 . H661 . 120.0 no
P1 . C71 . C72 . 122.3(6) yes
P1 . C71 . C76 . 119.6(5) yes
C72 . C71 . C76 . 117.8(7) yes
C71 . C72 . C73 . 119.8(8) yes
C71 . C72 . H721 . 120.3 no
C73 . C72 . H721 . 119.9 no
C72 . C73 . C74 . 121.9(9) yes
C72 . C73 . H731 . 119.4 no
C74 . C73 . H731 . 118.7 no
C73 . C74 . C75 . 118.5(8) yes
C73 . C74 . H741 . 120.4 no
C75 . C74 . H741 . 121.1 no
C74 . C75 . C76 . 119.7(9) yes
C74 . C75 . H751 . 120.0 no
C76 . C75 . H751 . 120.3 no
C71 . C76 . C75 . 122.3(7) yes
C71 . C76 . H761 . 118.7 no
C75 . C76 . H761 . 118.9 no
P3 . C81 . C82 . 121.5(5) yes
P3 . C81 . C86 . 119.9(5) yes
C82 . C81 . C86 . 118.7(6) yes
C81 . C82 . C83 . 121.1(7) yes
C81 . C82 . H821 . 119.5 no
C83 . C82 . H821 . 119.4 no
C82 . C83 . C84 . 120.3(8) yes
C82 . C83 . H831 . 119.9 no
C84 . C83 . H831 . 119.8 no
C83 . C84 . C85 . 119.1(7) yes
C83 . C84 . H841 . 120.4 no
C85 . C84 . H841 . 120.5 no
C84 . C85 . C86 . 121.6(7) yes
C84 . C85 . H851 . 119.0 no
C86 . C85 . H851 . 119.5 no
C81 . C86 . C85 . 119.2(7) yes
C81 . C86 . H861 . 120.5 no
C85 . C86 . H861 . 120.3 no
P3 . C91 . C92 . 123.3(5) yes
P3 . C91 . C96 . 118.1(5) yes
C92 . C91 . C96 . 118.6(6) yes
C91 . C92 . C93 . 120.7(7) yes
C91 . C92 . H921 . 119.8 no
C93 . C92 . H921 . 119.6 no
C92 . C93 . C94 . 119.6(7) yes
C92 . C93 . H931 . 120.3 no
C94 . C93 . H931 . 120.1 no
C93 . C94 . C95 . 120.3(7) yes
C93 . C94 . H941 . 120.0 no
C95 . C94 . H941 . 119.7 no
C94 . C95 . C96 . 120.0(7) yes
C94 . C95 . H951 . 120.1 no
C96 . C95 . H951 . 119.9 no
C91 . C96 . C95 . 120.7(7) yes
C91 . C96 . H961 . 119.7 no
C95 . C96 . H961 . 119.6 no
P3 . C101 . C102 . 119.5(5) yes
P3 . C101 . C106 . 123.0(5) yes
C102 . C101 . C106 . 117.3(6) yes
C101 . C102 . C103 . 121.6(7) yes
C101 . C102 . H1021 . 119.2 no
C103 . C102 . H1021 . 119.2 no
C102 . C103 . C104 . 120.4(7) yes
C102 . C103 . H1031 . 119.9 no
C104 . C103 . H1031 . 119.7 no
C103 . C104 . C105 . 119.0(7) yes
C103 . C104 . H1041 . 120.9 no
C105 . C104 . H1041 . 120.1 no
C104 . C105 . C106 . 120.6(7) yes
C104 . C105 . H1051 . 119.8 no
C106 . C105 . H1051 . 119.7 no
C105 . C106 . C101 . 121.0(7) yes
C105 . C106 . H1061 . 119.1 no
C101 . C106 . H1061 . 119.9 no
P4 . C111 . C112 . 120.6(5) yes
P4 . C111 . C116 . 120.1(5) yes
C112 . C111 . C116 . 119.4(6) yes
C111 . C112 . C113 . 120.4(6) yes
C111 . C112 . H1121 . 119.9 no
C113 . C112 . H1121 . 119.7 no
C112 . C113 . C114 . 120.1(7) yes
C112 . C113 . H1131 . 119.8 no
C114 . C113 . H1131 . 120.1 no
C113 . C114 . C115 . 119.7(7) yes
C113 . C114 . H1141 . 120.2 no
C115 . C114 . H1141 . 120.1 no
C114 . C115 . C116 . 120.6(7) yes
C114 . C115 . H1151 . 119.6 no
C116 . C115 . H1151 . 119.8 no
C111 . C116 . C115 . 119.9(6) yes
C111 . C116 . H1161 . 120.1 no
C115 . C116 . H1161 . 120.0 no
P4 . C121 . C122 . 121.7(5) yes
P4 . C121 . C126 . 120.1(5) yes
C122 . C121 . C126 . 118.2(6) yes
C121 . C122 . C123 . 120.9(7) yes
C121 . C122 . H1221 . 119.9 no
C123 . C122 . H1221 . 119.2 no
C122 . C123 . C124 . 119.8(7) yes
C122 . C123 . H1231 . 120.0 no
C124 . C123 . H1231 . 120.1 no
C123 . C124 . C125 . 119.7(7) yes
C123 . C124 . H1241 . 119.7 no
C125 . C124 . H1241 . 120.6 no
C124 . C125 . C126 . 120.4(7) yes
C124 . C125 . H1251 . 119.8 no
C126 . C125 . H1251 . 119.8 no
C121 . C126 . C125 . 121.0(7) yes
C121 . C126 . H1261 . 119.5 no
C125 . C126 . H1261 . 119.6 no
P4 . C131 . C132 . 118.4(5) yes
P4 . C131 . C136 . 122.0(5) yes
C132 . C131 . C136 . 118.5(6) yes
C131 . C132 . C133 . 120.5(7) yes
C131 . C132 . H1321 . 119.5 no
C133 . C132 . H1321 . 120.0 no
C132 . C133 . C134 . 120.2(7) yes
C132 . C133 . H1331 . 119.9 no
C134 . C133 . H1331 . 120.0 no
C133 . C134 . C135 . 120.2(7) yes
C133 . C134 . H1341 . 120.3 no
C135 . C134 . H1341 . 119.5 no
C134 . C135 . C136 . 121.0(7) yes
C134 . C135 . H1351 . 119.6 no
C136 . C135 . H1351 . 119.4 no
C135 . C136 . C131 . 119.6(7) yes
C135 . C136 . H1361 . 120.2 no
C131 . C136 . H1361 . 120.2 no
Cl1 . C201 . Cl2 . 122.9(20) yes
Cl1 . C201 . H2011 . 104.5 no
Cl2 . C201 . H2011 . 108.4 no
Cl1 . C201 . H2012 . 106.5 no
Cl2 . C201 . H2012 . 104.7 no
H2011 . C201 . H2012 . 109.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C15 . H151 . O3 2_666 150.6(2) 0.950 2.262 3.125(14) yes
C15 . H152 . O4 1_545 153.7(2) 0.950 2.589 3.466(14) yes
C16 . H162 . O4 1_545 139.2(3) 0.950 2.407 3.187(14) yes
C17 . H173 . O3 1_645 151.6(2) 0.950 2.419 3.286(14) yes
C26 . H261 . C42 . 126.00 0.950 2.508 3.165(14) yes
C53 . H531 . O13 1_565 155.8(3) 0.950 2.561 3.449(14) yes
C66 . H661 . C76 . 134.00 0.950 2.497 3.233(14) yes
C82 . H821 . C11 . 134.00 0.950 2.488 3.225(14) yes
C126 . H1261 . C11 . 141.00 0.950 2.568 3.359(14) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 05/09/13 at 12:26:07
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE RU  (   1,X'S) H   (   1,X'S) 
RIDE RU  (   2,X'S) H   (   2,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) H   (  52,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) H   (  62,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) H   (  72,X'S) H   (  73,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) H   ( 173,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) 
RIDE C   (  74,X'S) H   ( 741,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) 
RIDE C   (  83,X'S) H   ( 831,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) 
RIDE C   (  86,X'S) H   ( 861,X'S) 
RIDE C   (  92,X'S) H   ( 921,X'S) 
RIDE C   (  93,X'S) H   ( 931,X'S) 
RIDE C   (  94,X'S) H   ( 941,X'S) 
RIDE C   (  95,X'S) H   ( 951,X'S) 
RIDE C   (  96,X'S) H   ( 961,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) 
RIDE C   ( 103,X'S) H   (1031,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE C   ( 105,X'S) H   (1051,X'S) 
RIDE C   ( 106,X'S) H   (1061,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   ( 201,X'S) H   (2011,X'S) H   (2012,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 05/09/13 at 12:26:07
#
#LIST     16                                                                    
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
8 -2 4 x .
8 -2 6 x .
8 -2 5 x .
7 -3 7 x .
1 -10 5 x .
-1 2 0 x .
-1 2 0 x .
0 -2 1 x .
1 2 1 x .



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/pentane'
####################################################################### 
# 
# 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_CS002e
_database_code_depnum_ccdc_archive 'CCDC 1037266'
_audit_update_record             
;
2014-12-03 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
_audit_creation_date             13-09-06
_audit_creation_method           CRYSTALS_ver_14.23

_oxford_structure_analysis_title 'CS002e At 12:14 on 6/ 9'
_chemical_name_systematic        ?
_chemical_melting_point          ?

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
# 

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          SQUEEZE
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   12.2188(4)
_cell_length_b                   18.0463(5)
_cell_length_c                   21.6354(4)
_cell_angle_alpha                107.8448(17)
_cell_angle_beta                 94.2812(15)
_cell_angle_gamma                100.3671(14)
_cell_volume                     4423.9(2)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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'


_cell_formula_units_Z            4

# Given Formula = C45 H38 B1 N1 O6 P2 Ru1 
# Dc =      1.30 Fooo =   1768.00 Mu =      4.72 M =   1725.26
# Found Formula = C45 H38 B1 N1 O6 P2 Ru1 
# Dc =      1.30 FOOO =   1768.00 Mu =      4.72 M =   1725.26

_chemical_formula_sum            'C45 H38 B1 N1 O6 P2 Ru1'
_chemical_formula_moiety         'C45 H38 B1 N1 O6 P2 Ru1'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         862.63


_cell_measurement_reflns_used    47229
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      25
_cell_measurement_temperature    200

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_max          0.170

_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1768
_exptl_absorpt_coefficient_mu    0.472

# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.050
0 0 -1 0.030
0 2 -1 0.056
0 -4 -1 0.022
-1 2 -1 0.055
-10 -9 5 0.048
5 2 -1 0.081
-3 -1 -4 0.029
-2 -1 6 0.066
1 -12 6 0.054


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.013 0.000 0.500 602 60 ' '
_platon_squeeze_details          
;
;

# 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       ω

# 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    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      200
_diffrn_reflns_number            55677
_reflns_number_total             15711
_diffrn_reflns_av_R_equivalents  0.095
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 15711 
# Theoretical number of reflections is about 31566 


_diffrn_reflns_theta_min         2.592
_diffrn_reflns_theta_max         25.113
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        25.113
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -21
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_oxford_diffrn_Wilson_B_factor   2.82
_oxford_diffrn_Wilson_scale      61.27

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

_refine_diff_density_min         -1.15
_refine_diff_density_max         0.96


# 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         15704
_refine_ls_number_restraints     502
_refine_ls_number_parameters     1233
_oxford_refine_ls_R_factor_ref   0.0904
_refine_ls_wR_factor_ref         0.1153
_refine_ls_goodness_of_fit_ref   0.9644
_refine_ls_shift/su_max          0.0034942
_refine_ls_shift/su_mean         0.0000375


# The values computed from all data 
_oxford_reflns_number_all        15704
_refine_ls_R_factor_all          0.0904
_refine_ls_wR_factor_all         0.1153

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10192
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_gt          0.0980

# 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) + ( 0.04P)² + 6.71P] 
 ,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
B1 B 0.5747(5) 0.3950(3) 0.1355(2) 0.0400 1.0000 Uani . . . . . .
B2 B -0.0493(4) 0.6963(3) 0.0622(2) 0.0364 1.0000 Uani . . . . . .
N1 N 0.6247(3) 0.4617(2) 0.10135(15) 0.0348 1.0000 Uani D . . . . .
N2 N -0.0598(3) 0.6818(2) -0.01752(16) 0.0378 1.0000 Uani D . . . . .
O1 O 0.4903(3) 0.33873(19) 0.08284(15) 0.0569 1.0000 Uani . . . . . .
O2 O 0.6765(3) 0.3603(2) 0.13933(16) 0.0538 1.0000 Uani . . . . . .
O3 O 0.4678(4) 0.2926(2) -0.02664(17) 0.0795 1.0000 Uani . . . . . .
O4 O 0.8626(3) 0.3974(3) 0.14980(17) 0.0732 1.0000 Uani . . . . . .
O8 O 0.5581(3) 0.6948(3) 0.4747(2) 0.0824 1.0000 Uani . . . . . .
O9 O 0.5110(3) 0.4271(2) 0.42350(18) 0.0641 1.0000 Uani . . . . . .
O11 O -0.1615(3) 0.64447(17) 0.06201(13) 0.0388 1.0000 Uani . . . . . .
O12 O 0.0407(3) 0.65439(18) 0.07073(13) 0.0418 1.0000 Uani . . . . . .
O13 O -0.3239(3) 0.5834(2) -0.00413(18) 0.0655 1.0000 Uani . . . . . .
O14 O 0.1258(3) 0.5621(2) 0.01054(16) 0.0546 1.0000 Uani . . . . . .
O18 O 0.0156(4) 1.1436(2) 0.28082(18) 0.0771 1.0000 Uani . . . . . .
O19 O -0.0937(4) 0.9127(3) 0.30741(19) 0.0773 1.0000 Uani . . . . . .
P1 P 0.74075(10) 0.56451(7) 0.36408(5) 0.0367 1.0000 Uani . . . . . .
P2 P 0.35332(9) 0.54077(7) 0.31956(5) 0.0321 1.0000 Uani . . . . . .
P3 P 0.19033(10) 0.97098(7) 0.22229(5) 0.0359 1.0000 Uani . . . . . .
P4 P -0.18141(10) 0.95748(7) 0.14260(6) 0.0364 1.0000 Uani . . . . . .
Ru1 Ru 0.54395(3) 0.55057(2) 0.352709(16) 0.0345 1.0000 Uani . . . . . .
Ru2 Ru -0.00118(3) 0.97160(2) 0.197792(17) 0.0356 1.0000 Uani . . . . . .
C1 C 0.5406(4) 0.4746(3) 0.2591(2) 0.0377 1.0000 Uani . . . . . .
C2 C 0.5416(4) 0.4332(3) 0.2033(2) 0.0375 1.0000 Uani . . . . . .
C3 C 0.5127(4) 0.3419(3) 0.0243(2) 0.0523 1.0000 Uani D . . . . .
C4 C 0.7698(4) 0.4088(3) 0.1394(2) 0.0472 1.0000 Uani D . . . . .
C5 C 0.6008(4) 0.4138(3) 0.0298(2) 0.0428 1.0000 Uani D . . . . .
C6 C 0.7465(4) 0.4827(3) 0.1262(2) 0.0428 1.0000 Uani D . . . . .
C7 C 0.5712(4) 0.5317(3) 0.1163(2) 0.0458 1.0000 Uani D . . . . .
C8 C 0.5533(4) 0.6394(3) 0.4304(2) 0.0516 1.0000 Uani . . . . . .
C9 C 0.5206(4) 0.4680(3) 0.3965(2) 0.0390 1.0000 Uani . . . . . .
C11 C -0.0181(4) 0.8537(3) 0.1379(2) 0.0375 1.0000 Uani . . . . . .
C12 C -0.0316(4) 0.7832(3) 0.1056(2) 0.0397 1.0000 Uani . . . . . .
C13 C -0.2326(4) 0.6273(3) 0.0075(2) 0.0450 1.0000 Uani D . . . . .
C14 C 0.0580(4) 0.6040(3) 0.0151(2) 0.0411 1.0000 Uani D . . . . .
C15 C -0.1808(4) 0.6702(3) -0.0369(2) 0.0439 1.0000 Uani D . . . . .
C16 C -0.0192(4) 0.6061(3) -0.0420(2) 0.0400 1.0000 Uani D . . . . .
C17 C 0.0110(5) 0.7463(3) -0.0349(2) 0.0551 1.0000 Uani D . . . . .
C18 C 0.0116(4) 1.0791(3) 0.2492(2) 0.0490 1.0000 Uani . . . . . .
C19 C -0.0577(4) 0.9327(3) 0.2665(2) 0.0495 1.0000 Uani . . . . . .
C21 C 0.7955(4) 0.4757(3) 0.36159(19) 0.0391 1.0000 Uani D . . . . .
C22 C 0.7379(4) 0.4012(3) 0.3224(2) 0.0482 1.0000 Uani D . . . . .
C23 C 0.7826(5) 0.3345(3) 0.3166(2) 0.0599 1.0000 Uani D . . . . .
C24 C 0.8861(5) 0.3425(4) 0.3503(2) 0.0637 1.0000 Uani D . . . . .
C25 C 0.9457(4) 0.4160(4) 0.3897(2) 0.0593 1.0000 Uani D . . . . .
C26 C 0.9008(4) 0.4831(3) 0.3963(2) 0.0492 1.0000 Uani D . . . . .
C31 C 0.8050(4) 0.6339(4) 0.4444(2) 0.0570 1.0000 Uani D U . . . .
C32 C 0.7837(5) 0.6117(4) 0.4989(2) 0.0810 1.0000 Uani D U . . . .
C33 C 0.8226(6) 0.6626(6) 0.5611(3) 0.1139 1.0000 Uani D U . . . .
C34 C 0.8828(6) 0.7356(6) 0.5691(4) 0.1263 1.0000 Uani D U . . . .
C35 C 0.9058(5) 0.7622(5) 0.5161(4) 0.1222 1.0000 Uani D U . . . .
C36 C 0.8662(4) 0.7091(4) 0.4525(3) 0.0769 1.0000 Uani D U . . . .
C41 C 0.8177(4) 0.6021(2) 0.30649(19) 0.0384 1.0000 Uani D . . . . .
C42 C 0.7878(4) 0.6637(3) 0.2867(2) 0.0551 1.0000 Uani D . . . . .
C43 C 0.8498(4) 0.6952(3) 0.2456(2) 0.0631 1.0000 Uani D . . . . .
C44 C 0.9399(4) 0.6657(3) 0.2231(2) 0.0543 1.0000 Uani D . . . . .
C45 C 0.9693(4) 0.6040(3) 0.24008(19) 0.0490 1.0000 Uani D . . . . .
C46 C 0.9086(4) 0.5725(3) 0.28201(19) 0.0412 1.0000 Uani D . . . . .
C51 C 0.2608(4) 0.4420(3) 0.28423(17) 0.0352 1.0000 Uani D . . . . .
C52 C 0.1478(4) 0.4354(3) 0.2647(2) 0.0480 1.0000 Uani D . . . . .
C53 C 0.0749(4) 0.3623(3) 0.23678(19) 0.0535 1.0000 Uani D . . . . .
C54 C 0.1150(4) 0.2944(3) 0.23016(19) 0.0542 1.0000 Uani D . . . . .
C55 C 0.2261(4) 0.2987(3) 0.24978(19) 0.0528 1.0000 Uani D . . . . .
C56 C 0.2993(4) 0.3721(3) 0.27667(18) 0.0438 1.0000 Uani D . . . . .
C61 C 0.3305(3) 0.5854(3) 0.25594(19) 0.0328 1.0000 Uani D . . . . .
C62 C 0.3441(3) 0.6668(3) 0.2717(2) 0.0453 1.0000 Uani D . . . . .
C63 C 0.3250(3) 0.7012(3) 0.2236(2) 0.0532 1.0000 Uani D . . . . .
C64 C 0.2961(3) 0.6542(3) 0.1594(2) 0.0536 1.0000 Uani D . . . . .
C65 C 0.2879(3) 0.5738(3) 0.1427(2) 0.0536 1.0000 Uani D . . . . .
C66 C 0.3035(3) 0.5389(3) 0.1896(2) 0.0421 1.0000 Uani D . . . . .
C71 C 0.2754(3) 0.5892(2) 0.38386(19) 0.0332 1.0000 Uani D . . . . .
C72 C 0.2984(4) 0.5839(3) 0.4467(2) 0.0459 1.0000 Uani D . . . . .
C73 C 0.2407(4) 0.6175(3) 0.4966(2) 0.0537 1.0000 Uani D . . . . .
C74 C 0.1605(4) 0.6581(3) 0.4854(2) 0.0521 1.0000 Uani D . . . . .
C75 C 0.1360(4) 0.6638(2) 0.4242(2) 0.0491 1.0000 Uani D . . . . .
C76 C 0.1931(3) 0.6296(2) 0.3734(2) 0.0397 1.0000 Uani D . . . . .
C81 C 0.2571(3) 0.9245(2) 0.1520(2) 0.0360 1.0000 Uani D . . . . .
C82 C 0.2337(4) 0.9374(3) 0.0924(2) 0.0489 1.0000 Uani D . . . . .
C83 C 0.2861(4) 0.9051(3) 0.0395(2) 0.0587 1.0000 Uani D . . . . .
C84 C 0.3623(4) 0.8586(3) 0.0446(2) 0.0562 1.0000 Uani D . . . . .
C85 C 0.3865(4) 0.8452(3) 0.1029(2) 0.0566 1.0000 Uani D . . . . .
C86 C 0.3341(4) 0.8780(3) 0.1564(2) 0.0459 1.0000 Uani D . . . . .
C91 C 0.2218(4) 0.9205(3) 0.2814(2) 0.0409 1.0000 Uani D . . . . .
C92 C 0.1458(4) 0.8529(3) 0.2814(2) 0.0484 1.0000 Uani D . . . . .
C93 C 0.1660(5) 0.8154(3) 0.3274(2) 0.0578 1.0000 Uani D . . . . .
C94 C 0.2620(5) 0.8440(3) 0.3728(2) 0.0633 1.0000 Uani D . . . . .
C95 C 0.3398(5) 0.9092(3) 0.3714(2) 0.0650 1.0000 Uani D . . . . .
C96 C 0.3199(4) 0.9473(3) 0.3259(2) 0.0567 1.0000 Uani D . . . . .
C101 C 0.2858(4) 1.0687(3) 0.2603(2) 0.0406 1.0000 Uani D . . . . .
C102 C 0.3758(4) 1.0957(3) 0.2319(3) 0.0576 1.0000 Uani D . . . . .
C103 C 0.4495(4) 1.1684(3) 0.2648(3) 0.0738 1.0000 Uani D . . . . .
C104 C 0.4348(5) 1.2129(3) 0.3257(3) 0.0688 1.0000 Uani D . . . . .
C105 C 0.3456(4) 1.1879(3) 0.3543(2) 0.0584 1.0000 Uani D . . . . .
C106 C 0.2714(4) 1.1171(3) 0.3223(2) 0.0506 1.0000 Uani D . . . . .
C111 C -0.2852(3) 0.9011(3) 0.1767(2) 0.0430 1.0000 Uani D . . . . .
C112 C -0.3270(4) 0.9420(4) 0.2320(2) 0.0608 1.0000 Uani D . . . . .
C113 C -0.3896(4) 0.9018(5) 0.2666(3) 0.0770 1.0000 Uani D . . . . .
C114 C -0.4114(4) 0.8203(5) 0.2470(3) 0.0827 1.0000 Uani D . . . . .
C115 C -0.3742(4) 0.7784(4) 0.1904(3) 0.0735 1.0000 Uani D . . . . .
C116 C -0.3089(4) 0.8186(3) 0.1559(2) 0.0509 1.0000 Uani D . . . . .
C121 C -0.2045(4) 0.9085(2) 0.0531(2) 0.0385 1.0000 Uani D . . . . .
C122 C -0.1169(4) 0.9217(2) 0.0177(2) 0.0470 1.0000 Uani D . . . . .
C123 C -0.1355(5) 0.8958(3) -0.0504(2) 0.0583 1.0000 Uani D . . . . .
C124 C -0.2405(5) 0.8553(3) -0.0827(2) 0.0609 1.0000 Uani D . . . . .
C125 C -0.3277(5) 0.8402(3) -0.0483(3) 0.0601 1.0000 Uani D . . . . .
C126 C -0.3098(4) 0.8668(3) 0.0199(2) 0.0497 1.0000 Uani D . . . . .
C131 C -0.2390(4) 1.0446(3) 0.14378(18) 0.0394 1.0000 Uani D . . . . .
C132 C -0.1694(4) 1.1180(3) 0.15221(19) 0.0459 1.0000 Uani D . . . . .
C133 C -0.2138(5) 1.1823(3) 0.14839(18) 0.0522 1.0000 Uani D . . . . .
C134 C -0.3272(5) 1.1745(3) 0.13533(19) 0.0565 1.0000 Uani D . . . . .
C135 C -0.3978(5) 1.1012(3) 0.1243(2) 0.0569 1.0000 Uani D . . . . .
C136 C -0.3546(4) 1.0369(3) 0.1292(2) 0.0524 1.0000 Uani D . . . . .
H1 H 0.5640 0.6269 0.3179 0.069(15) 1.0000 Uiso . . . . . .
H2 H 0.0419 1.0046 0.1362 0.038(11) 1.0000 Uiso . . . . . .
H51 H 0.6675(17) 0.3984(14) 0.0134(12) 0.0509 1.0000 Uiso D . . . . .
H52 H 0.573(2) 0.4437(13) 0.0041(11) 0.0511 1.0000 Uiso D . . . . .
H61 H 0.761(2) 0.5272(13) 0.1660(10) 0.0519 1.0000 Uiso D . . . . .
H62 H 0.7915(19) 0.4973(15) 0.0951(12) 0.0521 1.0000 Uiso D . . . . .
H71 H 0.608(2) 0.5696(15) 0.0977(15) 0.0661 1.0000 Uiso D . . . . .
H72 H 0.582(3) 0.5564(16) 0.1623(10) 0.0660 1.0000 Uiso D . . . . .
H73 H 0.4921(17) 0.5146(15) 0.0996(16) 0.0660 1.0000 Uiso D . . . . .
H151 H -0.200(2) 0.7221(12) -0.0284(12) 0.0532 1.0000 Uiso D . . . . .
H152 H -0.203(2) 0.6384(14) -0.0823(10) 0.0533 1.0000 Uiso D . . . . .
H161 H 0.019(2) 0.6046(15) -0.0796(10) 0.0473 1.0000 Uiso D . . . . .
H162 H -0.0827(18) 0.5615(13) -0.0530(12) 0.0469 1.0000 Uiso D . . . . .
H171 H 0.000(3) 0.7337(17) -0.0820(10) 0.0819 1.0000 Uiso D . . . . .
H172 H -0.012(3) 0.7958(13) -0.0150(17) 0.0820 1.0000 Uiso D . . . . .
H173 H 0.0880(17) 0.7500(19) -0.0193(17) 0.0822 1.0000 Uiso D . . . . .
H221 H 0.6688(15) 0.3947(12) 0.2997(7) 0.0590 1.0000 Uiso D . . . . .
H231 H 0.7422(16) 0.2844(12) 0.2902(7) 0.0720 1.0000 Uiso D . . . . .
H241 H 0.9160(17) 0.2977(12) 0.3464(8) 0.0789 1.0000 Uiso D . . . . .
H251 H 1.0162(16) 0.4218(13) 0.4117(7) 0.0720 1.0000 Uiso D . . . . .
H261 H 0.9393(16) 0.5329(12) 0.4239(7) 0.0598 1.0000 Uiso D . . . . .
H321 H 0.7419(12) 0.5620(12) 0.4930(11) 0.0972 1.0000 Uiso D . . . . .
H331 H 0.8054(13) 0.6470(14) 0.5972(11) 0.1367 1.0000 Uiso D . . . . .
H341 H 0.9091(13) 0.7700(14) 0.6114(11) 0.1512 1.0000 Uiso D . . . . .
H351 H 0.9462(12) 0.8131(12) 0.5221(12) 0.1466 1.0000 Uiso D . . . . .
H361 H 0.8813(12) 0.7256(13) 0.4168(10) 0.0921 1.0000 Uiso D . . . . .
H421 H 0.7261(14) 0.6839(10) 0.3023(7) 0.0640 1.0000 Uiso D . . . . .
H431 H 0.8307(15) 0.7376(10) 0.2342(7) 0.0731 1.0000 Uiso D . . . . .
H441 H 0.9815(15) 0.6876(10) 0.1960(7) 0.0630 1.0000 Uiso D . . . . .
H451 H 1.0296(14) 0.5829(10) 0.2232(7) 0.0578 1.0000 Uiso D . . . . .
H461 H 0.9299(14) 0.5313(9) 0.2933(7) 0.0487 1.0000 Uiso D . . . . .
H521 H 0.1201(17) 0.4807(12) 0.2704(6) 0.0581 1.0000 Uiso D . . . . .
H531 H -0.0008(16) 0.3596(13) 0.2229(6) 0.0628 1.0000 Uiso D . . . . .
H541 H 0.0670(17) 0.2447(12) 0.2125(6) 0.0660 1.0000 Uiso D . . . . .
H551 H 0.2510(17) 0.2522(12) 0.2449(6) 0.0640 1.0000 Uiso D . . . . .
H561 H 0.3747(16) 0.3754(12) 0.2891(6) 0.0518 1.0000 Uiso D . . . . .
H621 H 0.3669(9) 0.6998(12) 0.3152(9) 0.0538 1.0000 Uiso D . . . . .
H631 H 0.3318(9) 0.7566(12) 0.2359(10) 0.0629 1.0000 Uiso D . . . . .
H641 H 0.2821(9) 0.6763(12) 0.1270(10) 0.0629 1.0000 Uiso D . . . . .
H651 H 0.2719(9) 0.5431(12) 0.0991(10) 0.0650 1.0000 Uiso D . . . . .
H661 H 0.2956(9) 0.4841(12) 0.1768(10) 0.0501 1.0000 Uiso D . . . . .
H721 H 0.3547(13) 0.5580(8) 0.4545(10) 0.0560 1.0000 Uiso D . . . . .
H731 H 0.2569(14) 0.6125(8) 0.5374(9) 0.0640 1.0000 Uiso D . . . . .
H741 H 0.1222(13) 0.6817(8) 0.5187(10) 0.0640 1.0000 Uiso D . . . . .
H751 H 0.0804(13) 0.6902(8) 0.4162(10) 0.0600 1.0000 Uiso D . . . . .
H761 H 0.1756(14) 0.6341(8) 0.3320(9) 0.0470 1.0000 Uiso D . . . . .
H821 H 0.1814(13) 0.9681(8) 0.0882(10) 0.0591 1.0000 Uiso D . . . . .
H831 H 0.2698(13) 0.9140(9) -0.0004(9) 0.0710 1.0000 Uiso D . . . . .
H841 H 0.3972(13) 0.8373(8) 0.0085(9) 0.0669 1.0000 Uiso D . . . . .
H851 H 0.4375(13) 0.8140(8) 0.1072(10) 0.0681 1.0000 Uiso D . . . . .
H861 H 0.3509(13) 0.8689(9) 0.1966(9) 0.0548 1.0000 Uiso D . . . . .
H921 H 0.0804(15) 0.8331(11) 0.2508(8) 0.0582 1.0000 Uiso D . . . . .
H931 H 0.1146(16) 0.7702(10) 0.3268(9) 0.0702 1.0000 Uiso D . . . . .
H941 H 0.2746(17) 0.8192(11) 0.4041(8) 0.0739 1.0000 Uiso D . . . . .
H951 H 0.4051(16) 0.9276(11) 0.4013(8) 0.0781 1.0000 Uiso D . . . . .
H961 H 0.3734(16) 0.9918(10) 0.3254(8) 0.0679 1.0000 Uiso D . . . . .
H1021 H 0.3871(15) 1.0661(11) 0.1911(9) 0.0690 1.0000 Uiso D . . . . .
H1031 H 0.5096(15) 1.1864(12) 0.2452(10) 0.0871 1.0000 Uiso D . . . . .
H1041 H 0.4845(15) 1.2609(11) 0.3477(10) 0.0801 1.0000 Uiso D . . . . .
H1051 H 0.3350(16) 1.2182(11) 0.3956(9) 0.0690 1.0000 Uiso D . . . . .
H1061 H 0.2113(15) 1.1003(11) 0.3421(9) 0.0598 1.0000 Uiso D . . . . .
H1121 H -0.3111(12) 0.9974(12) 0.2457(9) 0.0712 1.0000 Uiso D . . . . .
H1131 H -0.4167(12) 0.9304(13) 0.3038(9) 0.0941 1.0000 Uiso D . . . . .
H1141 H -0.4506(11) 0.7929(14) 0.2715(10) 0.1000 1.0000 Uiso D . . . . .
H1151 H -0.3937(12) 0.7232(12) 0.1750(9) 0.0860 1.0000 Uiso D . . . . .
H1161 H -0.2813(12) 0.7896(12) 0.1182(8) 0.0618 1.0000 Uiso D . . . . .
H1221 H -0.0451(16) 0.9494(8) 0.0403(10) 0.0571 1.0000 Uiso D . . . . .
H1231 H -0.0766(17) 0.9066(8) -0.0747(10) 0.0693 1.0000 Uiso D . . . . .
H1241 H -0.2529(18) 0.8378(8) -0.1289(10) 0.0710 1.0000 Uiso D . . . . .
H1251 H -0.3995(17) 0.8128(8) -0.0703(10) 0.0740 1.0000 Uiso D . . . . .
H1261 H -0.3685(16) 0.8571(8) 0.0427(10) 0.0598 1.0000 Uiso D . . . . .
H1321 H -0.0914(16) 1.1239(12) 0.1604(5) 0.0549 1.0000 Uiso D . . . . .
H1331 H -0.1662(17) 1.2320(12) 0.1548(5) 0.0631 1.0000 Uiso D . . . . .
H1341 H -0.3555(18) 1.2188(12) 0.1337(5) 0.0691 1.0000 Uiso D . . . . .
H1351 H -0.4753(17) 1.0952(12) 0.1143(5) 0.0681 1.0000 Uiso D . . . . .
H1361 H -0.4034(17) 0.9881(11) 0.1230(5) 0.0630 1.0000 Uiso D . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.13777(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
B1 . N1 . 1.648(6) yes
B1 . O1 . 1.460(6) yes
B1 . O2 . 1.497(6) yes
B1 . C2 . 1.536(6) yes
B2 . N2 . 1.655(6) yes
B2 . O11 . 1.514(6) yes
B2 . O12 . 1.473(6) yes
B2 . C12 . 1.528(7) yes
N1 . C5 . 1.500(5) yes
N1 . C6 . 1.484(5) yes
N1 . C7 . 1.484(5) yes
N2 . C15 . 1.466(6) yes
N2 . C16 . 1.494(5) yes
N2 . C17 . 1.484(6) yes
O1 . C3 . 1.330(5) yes
O2 . C4 . 1.306(6) yes
O3 . C3 . 1.201(6) yes
O4 . C4 . 1.205(6) yes
O8 . C8 . 1.142(6) yes
O9 . C9 . 1.069(5) yes
O11 . C13 . 1.330(5) yes
O12 . C14 . 1.326(5) yes
O13 . C13 . 1.205(6) yes
O14 . C14 . 1.208(5) yes
O18 . C18 . 1.146(6) yes
O19 . C19 . 1.142(6) yes
P1 . Ru1 . 2.3584(12) yes
P1 . C21 . 1.832(5) yes
P1 . C31 . 1.820(5) yes
P1 . C41 . 1.833(5) yes
P2 . Ru1 . 2.3442(12) yes
P2 . C51 . 1.830(5) yes
P2 . C61 . 1.823(4) yes
P2 . C71 . 1.832(4) yes
P3 . Ru2 . 2.3632(13) yes
P3 . C81 . 1.826(4) yes
P3 . C91 . 1.839(5) yes
P3 . C101 . 1.837(5) yes
P4 . Ru2 . 2.3579(12) yes
P4 . C111 . 1.824(5) yes
P4 . C121 . 1.841(4) yes
P4 . C131 . 1.829(5) yes
Ru1 . C1 . 2.061(5) yes
Ru1 . C8 . 1.914(5) yes
Ru1 . C9 . 1.988(5) yes
Ru1 . H1 . 1.751 no
Ru2 . C11 . 2.088(5) yes
Ru2 . C18 . 1.888(5) yes
Ru2 . C19 . 1.949(6) yes
Ru2 . H2 . 1.699 no
C1 . C2 . 1.211(6) yes
C3 . C5 . 1.497(7) yes
C4 . C6 . 1.515(7) yes
C5 . H51 . 0.966(18) no
C5 . H52 . 0.970(18) no
C6 . H61 . 0.959(18) no
C6 . H62 . 0.968(18) no
C7 . H71 . 0.960(18) no
C7 . H72 . 0.946(18) no
C7 . H73 . 0.965(18) no
C11 . C12 . 1.223(6) yes
C13 . C15 . 1.514(7) yes
C14 . C16 . 1.511(6) yes
C15 . H151 . 0.972(18) no
C15 . H152 . 0.962(18) no
C16 . H161 . 0.962(18) no
C16 . H162 . 0.967(18) no
C17 . H171 . 0.965(19) no
C17 . H172 . 0.968(19) no
C17 . H173 . 0.958(19) no
C21 . C22 . 1.378(7) yes
C21 . C26 . 1.403(6) yes
C22 . C23 . 1.384(7) yes
C22 . H221 . 0.913(18) no
C23 . C24 . 1.372(7) yes
C23 . H231 . 0.932(19) no
C24 . C25 . 1.372(8) yes
C24 . H241 . 0.930(19) no
C25 . C26 . 1.389(7) yes
C25 . H251 . 0.925(19) no
C26 . H261 . 0.928(18) no
C31 . C32 . 1.385(8) yes
C31 . C36 . 1.378(8) yes
C32 . C33 . 1.367(8) yes
C32 . H321 . 0.914(19) no
C33 . C34 . 1.341(13) yes
C33 . H331 . 0.934(19) no
C34 . C35 . 1.402(13) yes
C34 . H341 . 0.928(19) no
C35 . C36 . 1.403(8) yes
C35 . H351 . 0.926(19) no
C36 . H361 . 0.930(19) no
C41 . C42 . 1.403(6) yes
C41 . C46 . 1.388(6) yes
C42 . C43 . 1.394(7) yes
C42 . H421 . 0.936(18) no
C43 . C44 . 1.365(7) yes
C43 . H431 . 0.935(18) no
C44 . C45 . 1.371(7) yes
C44 . H441 . 0.935(18) no
C45 . C46 . 1.400(6) yes
C45 . H451 . 0.936(18) no
C46 . H461 . 0.924(18) no
C51 . C52 . 1.387(6) yes
C51 . C56 . 1.393(6) yes
C52 . C53 . 1.380(7) yes
C52 . H521 . 0.918(18) no
C53 . C54 . 1.373(7) yes
C53 . H531 . 0.939(18) no
C54 . C55 . 1.372(7) yes
C54 . H541 . 0.928(18) no
C55 . C56 . 1.383(7) yes
C55 . H551 . 0.923(18) no
C56 . H561 . 0.927(18) no
C61 . C62 . 1.378(6) yes
C61 . C66 . 1.401(6) yes
C62 . C63 . 1.390(6) yes
C62 . H621 . 0.936(18) no
C63 . C64 . 1.369(7) yes
C63 . H631 . 0.938(18) no
C64 . C65 . 1.366(7) yes
C64 . H641 . 0.926(18) no
C65 . C66 . 1.368(6) yes
C65 . H651 . 0.921(18) no
C66 . H661 . 0.926(18) no
C71 . C72 . 1.403(6) yes
C71 . C76 . 1.388(6) yes
C72 . C73 . 1.378(6) yes
C72 . H721 . 0.930(18) no
C73 . C74 . 1.374(7) yes
C73 . H731 . 0.924(18) no
C74 . C75 . 1.375(6) yes
C74 . H741 . 0.923(18) no
C75 . C76 . 1.389(6) yes
C75 . H751 . 0.932(18) no
C76 . H761 . 0.937(18) no
C81 . C82 . 1.396(6) yes
C81 . C86 . 1.386(6) yes
C82 . C83 . 1.378(7) yes
C82 . H821 . 0.935(18) no
C83 . C84 . 1.381(7) yes
C83 . H831 . 0.939(18) no
C84 . C85 . 1.376(7) yes
C84 . H841 . 0.930(18) no
C85 . C86 . 1.389(6) yes
C85 . H851 . 0.929(18) no
C86 . H861 . 0.946(18) no
C91 . C92 . 1.394(7) yes
C91 . C96 . 1.389(6) yes
C92 . C93 . 1.394(6) yes
C92 . H921 . 0.938(18) no
C93 . C94 . 1.381(7) yes
C93 . H931 . 0.932(19) no
C94 . C95 . 1.383(8) yes
C94 . H941 . 0.935(18) no
C95 . C96 . 1.393(7) yes
C95 . H951 . 0.929(19) no
C96 . H961 . 0.944(18) no
C101 . C102 . 1.383(7) yes
C101 . C106 . 1.402(6) yes
C102 . C103 . 1.395(7) yes
C102 . H1021 . 0.916(18) no
C103 . C104 . 1.362(8) yes
C103 . H1031 . 0.933(19) no
C104 . C105 . 1.368(8) yes
C104 . H1041 . 0.927(19) no
C105 . C106 . 1.371(7) yes
C105 . H1051 . 0.925(18) no
C106 . H1061 . 0.928(18) no
C111 . C112 . 1.386(7) yes
C111 . C116 . 1.385(7) yes
C112 . C113 . 1.375(8) yes
C112 . H1121 . 0.929(18) no
C113 . C114 . 1.370(9) yes
C113 . H1131 . 0.933(19) no
C114 . C115 . 1.386(9) yes
C114 . H1141 . 0.931(19) no
C115 . C116 . 1.388(7) yes
C115 . H1151 . 0.927(19) no
C116 . H1161 . 0.947(18) no
C121 . C122 . 1.391(6) yes
C121 . C126 . 1.385(6) yes
C122 . C123 . 1.389(6) yes
C122 . H1221 . 0.941(18) no
C123 . C124 . 1.373(8) yes
C123 . H1231 . 0.949(18) no
C124 . C125 . 1.379(8) yes
C124 . H1241 . 0.943(18) no
C125 . C126 . 1.391(7) yes
C125 . H1251 . 0.938(19) no
C126 . H1261 . 0.921(18) no
C131 . C132 . 1.392(6) yes
C131 . C136 . 1.396(6) yes
C132 . C133 . 1.387(7) yes
C132 . H1321 . 0.937(18) no
C133 . C134 . 1.366(7) yes
C133 . H1331 . 0.941(18) no
C134 . C135 . 1.385(7) yes
C134 . H1341 . 0.935(18) no
C135 . C136 . 1.388(7) yes
C135 . H1351 . 0.934(18) no
C136 . H1361 . 0.936(18) 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
N1 . B1 . O1 . 101.7(3) yes
N1 . B1 . O2 . 98.4(4) yes
O1 . B1 . O2 . 108.9(4) yes
N1 . B1 . C2 . 112.4(4) yes
O1 . B1 . C2 . 120.1(4) yes
O2 . B1 . C2 . 112.6(4) yes
N2 . B2 . O11 . 97.6(3) yes
N2 . B2 . O12 . 101.1(3) yes
O11 . B2 . O12 . 109.2(4) yes
N2 . B2 . C12 . 115.0(4) yes
O11 . B2 . C12 . 115.0(4) yes
O12 . B2 . C12 . 116.6(4) yes
B1 . N1 . C5 . 102.0(3) yes
B1 . N1 . C6 . 102.9(3) yes
C5 . N1 . C6 . 112.1(3) yes
B1 . N1 . C7 . 114.1(3) yes
C5 . N1 . C7 . 111.6(3) yes
C6 . N1 . C7 . 113.3(4) yes
B2 . N2 . C15 . 103.2(3) yes
B2 . N2 . C16 . 101.5(3) yes
C15 . N2 . C16 . 112.0(3) yes
B2 . N2 . C17 . 113.9(4) yes
C15 . N2 . C17 . 114.8(4) yes
C16 . N2 . C17 . 110.5(4) yes
B1 . O1 . C3 . 111.6(4) yes
B1 . O2 . C4 . 113.3(4) yes
B2 . O11 . C13 . 113.6(4) yes
B2 . O12 . C14 . 113.4(3) yes
Ru1 . P1 . C21 . 117.26(15) yes
Ru1 . P1 . C31 . 110.44(14) yes
C21 . P1 . C31 . 102.3(2) yes
Ru1 . P1 . C41 . 118.17(14) yes
C21 . P1 . C41 . 102.62(19) yes
C31 . P1 . C41 . 104.2(2) yes
Ru1 . P2 . C51 . 119.10(14) yes
Ru1 . P2 . C61 . 113.03(12) yes
C51 . P2 . C61 . 101.91(18) yes
Ru1 . P2 . C71 . 115.65(13) yes
C51 . P2 . C71 . 101.08(17) yes
C61 . P2 . C71 . 103.99(19) yes
Ru2 . P3 . C81 . 115.10(14) yes
Ru2 . P3 . C91 . 115.74(15) yes
C81 . P3 . C91 . 103.90(19) yes
Ru2 . P3 . C101 . 116.42(13) yes
C81 . P3 . C101 . 102.85(19) yes
C91 . P3 . C101 . 100.8(2) yes
Ru2 . P4 . C111 . 109.05(13) yes
Ru2 . P4 . C121 . 117.10(15) yes
C111 . P4 . C121 . 107.2(2) yes
Ru2 . P4 . C131 . 121.13(15) yes
C111 . P4 . C131 . 103.3(2) yes
C121 . P4 . C131 . 97.42(17) yes
P1 . Ru1 . P2 . 167.60(4) yes
P1 . Ru1 . C1 . 86.75(12) yes
P2 . Ru1 . C1 . 84.65(12) yes
P1 . Ru1 . C8 . 92.06(15) yes
P2 . Ru1 . C8 . 94.31(14) yes
C1 . Ru1 . C8 . 167.0(2) yes
P1 . Ru1 . C9 . 93.62(13) yes
P2 . Ru1 . C9 . 96.30(13) yes
C1 . Ru1 . C9 . 97.20(17) yes
C8 . Ru1 . C9 . 95.8(2) yes
P1 . Ru1 . H1 . 86.8 no
P2 . Ru1 . H1 . 83.6 no
C1 . Ru1 . H1 . 85.7 no
C8 . Ru1 . H1 . 81.3 no
C9 . Ru1 . H1 . 177.1 no
P3 . Ru2 . P4 . 163.67(4) yes
P3 . Ru2 . C11 . 86.23(12) yes
P4 . Ru2 . C11 . 83.23(12) yes
P3 . Ru2 . C18 . 95.07(15) yes
P4 . Ru2 . C18 . 95.11(15) yes
C11 . Ru2 . C18 . 177.78(18) yes
P3 . Ru2 . C19 . 97.99(15) yes
P4 . Ru2 . C19 . 94.28(15) yes
C11 . Ru2 . C19 . 89.09(19) yes
C18 . Ru2 . C19 . 92.5(2) yes
P3 . Ru2 . H2 . 84.6 no
P4 . Ru2 . H2 . 83.1 no
C11 . Ru2 . H2 . 90.4 no
C18 . Ru2 . H2 . 87.9 no
C19 . Ru2 . H2 . 177.4 no
Ru1 . C1 . C2 . 176.7(4) yes
B1 . C2 . C1 . 164.5(5) yes
O1 . C3 . O3 . 123.8(5) yes
O1 . C3 . C5 . 112.0(4) yes
O3 . C3 . C5 . 124.2(5) yes
O2 . C4 . O4 . 124.7(5) yes
O2 . C4 . C6 . 111.1(4) yes
O4 . C4 . C6 . 124.1(5) yes
N1 . C5 . C3 . 105.8(4) yes
N1 . C5 . H51 . 111.3(14) no
C3 . C5 . H51 . 110.7(15) no
N1 . C5 . H52 . 111.3(15) no
C3 . C5 . H52 . 109.7(15) no
H51 . C5 . H52 . 108.2(16) no
C4 . C6 . N1 . 104.3(4) yes
C4 . C6 . H61 . 110.8(15) no
N1 . C6 . H61 . 109.0(15) no
C4 . C6 . H62 . 112.6(15) no
N1 . C6 . H62 . 111.8(15) no
H61 . C6 . H62 . 108.2(16) no
N1 . C7 . H71 . 109.3(15) no
N1 . C7 . H72 . 108.4(15) no
H71 . C7 . H72 . 107.5(17) no
N1 . C7 . H73 . 109.8(15) no
H71 . C7 . H73 . 111.6(16) no
H72 . C7 . H73 . 110.2(17) no
Ru1 . C8 . O8 . 176.3(5) yes
Ru1 . C9 . O9 . 175.6(4) yes
Ru2 . C11 . C12 . 176.0(4) yes
B2 . C12 . C11 . 177.2(5) yes
O11 . C13 . O13 . 124.2(5) yes
O11 . C13 . C15 . 109.8(4) yes
O13 . C13 . C15 . 126.0(4) yes
O12 . C14 . O14 . 124.8(4) yes
O12 . C14 . C16 . 110.5(4) yes
O14 . C14 . C16 . 124.7(4) yes
C13 . C15 . N2 . 103.4(4) yes
C13 . C15 . H151 . 111.3(15) no
N2 . C15 . H151 . 108.6(15) no
C13 . C15 . H152 . 111.1(15) no
N2 . C15 . H152 . 111.4(15) no
H151 . C15 . H152 . 110.9(16) no
C14 . C16 . N2 . 105.5(3) yes
C14 . C16 . H161 . 111.9(14) no
N2 . C16 . H161 . 111.1(14) no
C14 . C16 . H162 . 109.0(14) no
N2 . C16 . H162 . 108.9(15) no
H161 . C16 . H162 . 110.3(16) no
N2 . C17 . H171 . 109.1(16) no
N2 . C17 . H172 . 108.9(16) no
H171 . C17 . H172 . 109.1(17) no
N2 . C17 . H173 . 108.4(16) no
H171 . C17 . H173 . 110.4(17) no
H172 . C17 . H173 . 110.9(17) no
Ru2 . C18 . O18 . 177.6(5) yes
Ru2 . C19 . O19 . 176.7(5) yes
P1 . C21 . C22 . 120.7(3) yes
P1 . C21 . C26 . 120.4(4) yes
C22 . C21 . C26 . 118.7(4) yes
C21 . C22 . C23 . 121.0(5) yes
C21 . C22 . H221 . 120.4(13) no
C23 . C22 . H221 . 118.5(13) no
C22 . C23 . C24 . 119.7(5) yes
C22 . C23 . H231 . 120.0(13) no
C24 . C23 . H231 . 120.3(13) no
C23 . C24 . C25 . 120.6(5) yes
C23 . C24 . H241 . 119.6(13) no
C25 . C24 . H241 . 119.7(13) no
C24 . C25 . C26 . 120.0(5) yes
C24 . C25 . H251 . 120.9(13) no
C26 . C25 . H251 . 119.1(13) no
C21 . C26 . C25 . 119.9(5) yes
C21 . C26 . H261 . 119.3(13) no
C25 . C26 . H261 . 120.8(13) no
P1 . C31 . C32 . 118.0(5) yes
P1 . C31 . C36 . 122.2(4) yes
C32 . C31 . C36 . 119.6(5) yes
C31 . C32 . C33 . 121.5(8) yes
C31 . C32 . H321 . 119.0(14) no
C33 . C32 . H321 . 119.5(14) no
C32 . C33 . C34 . 119.0(8) yes
C32 . C33 . H331 . 120.1(14) no
C34 . C33 . H331 . 120.8(14) no
C33 . C34 . C35 . 122.3(7) yes
C33 . C34 . H341 . 118.8(14) no
C35 . C34 . H341 . 118.9(14) no
C34 . C35 . C36 . 118.1(8) yes
C34 . C35 . H351 . 121.7(14) no
C36 . C35 . H351 . 120.2(14) no
C35 . C36 . C31 . 119.4(7) yes
C35 . C36 . H361 . 119.2(14) no
C31 . C36 . H361 . 121.3(14) no
P1 . C41 . C42 . 120.6(4) yes
P1 . C41 . C46 . 121.9(3) yes
C42 . C41 . C46 . 117.5(4) yes
C41 . C42 . C43 . 120.7(5) yes
C41 . C42 . H421 . 118.7(13) no
C43 . C42 . H421 . 120.6(13) no
C42 . C43 . C44 . 120.5(5) yes
C42 . C43 . H431 . 119.8(13) no
C44 . C43 . H431 . 119.7(13) no
C43 . C44 . C45 . 120.2(5) yes
C43 . C44 . H441 . 119.8(13) no
C45 . C44 . H441 . 120.1(13) no
C44 . C45 . C46 . 119.9(5) yes
C44 . C45 . H451 . 119.6(13) no
C46 . C45 . H451 . 120.6(13) no
C45 . C46 . C41 . 121.3(4) yes
C45 . C46 . H461 . 118.8(13) no
C41 . C46 . H461 . 119.9(13) no
P2 . C51 . C52 . 119.7(4) yes
P2 . C51 . C56 . 122.4(3) yes
C52 . C51 . C56 . 117.9(4) yes
C51 . C52 . C53 . 122.0(5) yes
C51 . C52 . H521 . 119.4(13) no
C53 . C52 . H521 . 118.6(13) no
C52 . C53 . C54 . 118.8(5) yes
C52 . C53 . H531 . 120.2(13) no
C54 . C53 . H531 . 121.0(13) no
C53 . C54 . C55 . 120.7(5) yes
C53 . C54 . H541 . 120.2(13) no
C55 . C54 . H541 . 119.1(13) no
C54 . C55 . C56 . 120.2(5) yes
C54 . C55 . H551 . 119.1(13) no
C56 . C55 . H551 . 120.7(13) no
C51 . C56 . C55 . 120.3(5) yes
C51 . C56 . H561 . 119.1(13) no
C55 . C56 . H561 . 120.6(13) no
P2 . C61 . C62 . 120.6(3) yes
P2 . C61 . C66 . 121.5(3) yes
C62 . C61 . C66 . 117.9(4) yes
C61 . C62 . C63 . 120.9(4) yes
C61 . C62 . H621 . 120.0(13) no
C63 . C62 . H621 . 119.0(13) no
C62 . C63 . C64 . 119.9(5) yes
C62 . C63 . H631 . 119.3(13) no
C64 . C63 . H631 . 120.8(13) no
C63 . C64 . C65 . 119.8(4) yes
C63 . C64 . H641 . 120.8(13) no
C65 . C64 . H641 . 119.5(13) no
C64 . C65 . C66 . 121.0(4) yes
C64 . C65 . H651 . 119.1(13) no
C66 . C65 . H651 . 120.0(13) no
C61 . C66 . C65 . 120.4(4) yes
C61 . C66 . H661 . 120.7(13) no
C65 . C66 . H661 . 118.9(13) no
P2 . C71 . C72 . 118.5(3) yes
P2 . C71 . C76 . 123.5(3) yes
C72 . C71 . C76 . 118.1(4) yes
C71 . C72 . C73 . 121.1(4) yes
C71 . C72 . H721 . 118.7(13) no
C73 . C72 . H721 . 120.2(13) no
C72 . C73 . C74 . 119.8(4) yes
C72 . C73 . H731 . 119.2(13) no
C74 . C73 . H731 . 120.9(13) no
C73 . C74 . C75 . 120.2(4) yes
C73 . C74 . H741 . 120.7(13) no
C75 . C74 . H741 . 119.0(13) no
C74 . C75 . C76 . 120.3(4) yes
C74 . C75 . H751 . 120.4(13) no
C76 . C75 . H751 . 119.3(13) no
C75 . C76 . C71 . 120.5(4) yes
C75 . C76 . H761 . 119.3(13) no
C71 . C76 . H761 . 120.2(13) no
P3 . C81 . C82 . 120.1(3) yes
P3 . C81 . C86 . 121.6(3) yes
C82 . C81 . C86 . 118.3(4) yes
C81 . C82 . C83 . 120.9(5) yes
C81 . C82 . H821 . 119.8(13) no
C83 . C82 . H821 . 119.3(13) no
C82 . C83 . C84 . 120.0(5) yes
C82 . C83 . H831 . 120.4(13) no
C84 . C83 . H831 . 119.6(13) no
C83 . C84 . C85 . 120.0(5) yes
C83 . C84 . H841 . 119.1(13) no
C85 . C84 . H841 . 121.0(13) no
C84 . C85 . C86 . 120.1(5) yes
C84 . C85 . H851 . 121.2(13) no
C86 . C85 . H851 . 118.7(13) no
C85 . C86 . C81 . 120.7(4) yes
C85 . C86 . H861 . 120.2(13) no
C81 . C86 . H861 . 119.1(13) no
P3 . C91 . C92 . 119.2(3) yes
P3 . C91 . C96 . 122.0(4) yes
C92 . C91 . C96 . 118.7(4) yes
C91 . C92 . C93 . 120.2(5) yes
C91 . C92 . H921 . 119.8(13) no
C93 . C92 . H921 . 120.0(13) no
C92 . C93 . C94 . 120.6(5) yes
C92 . C93 . H931 . 119.3(13) no
C94 . C93 . H931 . 120.0(13) no
C93 . C94 . C95 . 119.4(5) yes
C93 . C94 . H941 . 120.4(13) no
C95 . C94 . H941 . 120.2(13) no
C94 . C95 . C96 . 120.3(5) yes
C94 . C95 . H951 . 119.4(13) no
C96 . C95 . H951 . 120.3(13) no
C95 . C96 . C91 . 120.6(5) yes
C95 . C96 . H961 . 119.7(13) no
C91 . C96 . H961 . 119.7(13) no
P3 . C101 . C102 . 122.9(4) yes
P3 . C101 . C106 . 119.2(4) yes
C102 . C101 . C106 . 117.8(4) yes
C101 . C102 . C103 . 120.5(5) yes
C101 . C102 . H1021 . 120.2(13) no
C103 . C102 . H1021 . 119.3(13) no
C102 . C103 . C104 . 120.3(5) yes
C102 . C103 . H1031 . 120.0(13) no
C104 . C103 . H1031 . 119.7(13) no
C103 . C104 . C105 . 120.2(5) yes
C103 . C104 . H1041 . 120.1(13) no
C105 . C104 . H1041 . 119.7(13) no
C104 . C105 . C106 . 120.2(5) yes
C104 . C105 . H1051 . 120.4(13) no
C106 . C105 . H1051 . 119.3(13) no
C101 . C106 . C105 . 121.0(5) yes
C101 . C106 . H1061 . 119.2(13) no
C105 . C106 . H1061 . 119.7(13) no
P4 . C111 . C112 . 118.3(4) yes
P4 . C111 . C116 . 121.7(4) yes
C112 . C111 . C116 . 119.1(5) yes
C111 . C112 . C113 . 120.9(6) yes
C111 . C112 . H1121 . 118.8(13) no
C113 . C112 . H1121 . 120.3(13) no
C112 . C113 . C114 . 120.4(6) yes
C112 . C113 . H1131 . 119.6(14) no
C114 . C113 . H1131 . 120.0(13) no
C113 . C114 . C115 . 119.4(6) yes
C113 . C114 . H1141 . 120.7(13) no
C115 . C114 . H1141 . 119.9(14) no
C114 . C115 . C116 . 120.5(6) yes
C114 . C115 . H1151 . 119.8(13) no
C116 . C115 . H1151 . 119.7(14) no
C115 . C116 . C111 . 119.7(5) yes
C115 . C116 . H1161 . 120.1(13) no
C111 . C116 . H1161 . 120.2(13) no
P4 . C121 . C122 . 118.6(3) yes
P4 . C121 . C126 . 121.6(4) yes
C122 . C121 . C126 . 119.4(4) yes
C121 . C122 . C123 . 120.3(5) yes
C121 . C122 . H1221 . 119.5(13) no
C123 . C122 . H1221 . 120.2(13) no
C122 . C123 . C124 . 119.6(5) yes
C122 . C123 . H1231 . 120.6(13) no
C124 . C123 . H1231 . 119.7(13) no
C123 . C124 . C125 . 120.7(5) yes
C123 . C124 . H1241 . 119.4(13) no
C125 . C124 . H1241 . 119.9(13) no
C124 . C125 . C126 . 119.9(5) yes
C124 . C125 . H1251 . 120.8(13) no
C126 . C125 . H1251 . 119.3(13) no
C125 . C126 . C121 . 120.0(5) yes
C125 . C126 . H1261 . 119.6(13) no
C121 . C126 . H1261 . 120.4(13) no
P4 . C131 . C132 . 121.4(4) yes
P4 . C131 . C136 . 120.3(4) yes
C132 . C131 . C136 . 118.0(4) yes
C131 . C132 . C133 . 120.9(5) yes
C131 . C132 . H1321 . 119.3(13) no
C133 . C132 . H1321 . 119.7(13) no
C132 . C133 . C134 . 120.7(5) yes
C132 . C133 . H1331 . 120.4(13) no
C134 . C133 . H1331 . 118.9(13) no
C133 . C134 . C135 . 119.4(5) yes
C133 . C134 . H1341 . 119.3(13) no
C135 . C134 . H1341 . 121.3(13) no
C134 . C135 . C136 . 120.5(5) yes
C134 . C135 . H1351 . 119.9(13) no
C136 . C135 . H1351 . 119.6(13) no
C131 . C136 . C135 . 120.5(5) yes
C131 . C136 . H1361 . 119.8(13) no
C135 . C136 . H1361 . 119.7(13) 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
C6 . H62 . O14 2_665 143(2) 0.968 2.574 3.394(7) yes
C7 . H71 . O13 1_655 143(2) 0.960 2.477 3.296(7) yes
C16 . H161 . O4 2_665 167(2) 0.962 2.173 3.119(7) yes
C22 . H221 . C1 . 141.2(16) 0.913 2.588 3.349(7) yes
C34 . H341 . O18 2_676 177.4(9) 0.928 2.377 3.304(7) yes
C53 . H531 . O4 1_455 146.2(12) 0.939 2.535 3.356(7) yes
C134 . H1341 . O2 1_465 150.0(17) 0.935 2.477 3.320(7) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 06/09/13 at 16:16:44
#
#LIST     12                                                                    
BLOCK 
CONT SCALE 
CONT B    (    1 ,X'S,U'S)  UNTIL C    (  136 ) 
CONT H    (    1 ,U[ISO])  UNTIL H    (2) 
CONT H    (    51 ,X'S)  UNTIL H    ( 1361 ) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 06/09/13 at 16:16:45
#
#LIST     16                                                                    
U(IJ) 0.0, 0.02 = C(31) TO C(32) 
U(IJ) 0.0, 0.02 = C(32) TO C(33) 
U(IJ) 0.0, 0.02 = C(33) TO C(34) 
U(IJ) 0.0, 0.02 = C(34) TO C(35) 
U(IJ) 0.0, 0.02 = C(35) TO C(36) 
U(IJ) 0.0, 0.02 = C(36) TO C(31) 
REM 
REM NO H   NO #H U MULT DIST 
REM C-H 
REM >4           1.5    .96 DISORDER 
REM 1      1     1.2    .93 C C-H (ACETYLENE) 
REM 1      2     1.2    .93 C-C(H)-C 
REM 1      3     1.2    .98 (C)3-C-H 
REM 2      1     1.2    .93 C=C-H(2) 
REM 2      2     1.2    .97 (C)2-C-(H)2 
REM 3      1     1.5    .96 C-C-(H)3 
REM N-H 
REM >4           1.5    .89 DISORDER 
REM 1      1     1.2    .86 N-N/H 
REM 1      2     1.2    .86 (C)2-N-H 
REM 1      3     1.2    .89 (C)3-N-H 
REM 2      1     1.2    .86 C-N-(H)2 
REM 2      2     1.2    .89 (C)2-N-(H)2 
REM 3      1     1.2    .89 C-H-(H)3 
REM O-H 
REM 1      1     1.5    .82 O-H 
REM 
REM DIST      ESD = 0.02 
REM VIB       ESD = 0.002 
REM ANGLE     ESD = 2.0 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 5) TO H(51) 
CONT C ( 5) TO H(52) 
REST 0.051, 0.002 = H(51,U[ISO]) 
REST 0.051, 0.002 = H(52,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(51) TO C ( 5) TO N(1) 
CONT H(51) TO C ( 5) TO C(3) 
CONT H(52) TO C ( 5) TO N(1) 
CONT H(52) TO C ( 5) TO C(3) 
ANGLE 109.54, 2.0 = 
CONT H(51) TO C ( 5) TO H(52) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 6) TO H(61) 
CONT C ( 6) TO H(62) 
REST 0.053, 0.002 = H(61,U[ISO]) 
REST 0.053, 0.002 = H(62,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(61) TO C ( 6) TO C(4) 
CONT H(61) TO C ( 6) TO N(1) 
CONT H(62) TO C ( 6) TO C(4) 
CONT H(62) TO C ( 6) TO N(1) 
ANGLE 109.54, 2.0 = 
CONT H(61) TO C ( 6) TO H(62) 
REM            3 H ON SP 3 
DIST 0.96, 0.02 = 
CONT C ( 7) TO H(71) 
CONT C ( 7) TO H(72) 
CONT C ( 7) TO H(73) 
REST 0.066, 0.002 = H(71,U[ISO]) 
REST 0.066, 0.002 = H(72,U[ISO]) 
REST 0.066, 0.002 = H(73,U[ISO]) 
ANGLE 109.54, 2.0 = 
CONT N(1) TO C ( 7) TO H(71) 
CONT N(1) TO C ( 7) TO H(72) 
CONT N(1) TO C ( 7) TO H(73) 
ANGLE 0.0, 2.0 = MEAN H(71) TO C ( 7) TO H(72) 
CONT H(71) TO C ( 7) TO H(73) 
CONT H(72) TO C ( 7) TO H(73) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 15) TO H(151) 
CONT C ( 15) TO H(152) 
REST 0.054, 0.002 = H(151,U[ISO]) 
REST 0.054, 0.002 = H(152,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(151) TO C ( 15) TO C(13) 
CONT H(151) TO C ( 15) TO N(2) 
CONT H(152) TO C ( 15) TO C(13) 
CONT H(152) TO C ( 15) TO N(2) 
ANGLE 109.54, 2.0 = 
CONT H(151) TO C ( 15) TO H(152) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 16) TO H(161) 
CONT C ( 16) TO H(162) 
REST 0.047, 0.002 = H(161,U[ISO]) 
REST 0.047, 0.002 = H(162,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(161) TO C ( 16) TO C(14) 
CONT H(161) TO C ( 16) TO N(2) 
CONT H(162) TO C ( 16) TO C(14) 
CONT H(162) TO C ( 16) TO N(2) 
ANGLE 109.54, 2.0 = 
CONT H(161) TO C ( 16) TO H(162) 
REM            3 H ON SP 3 
DIST 0.96, 0.02 = 
CONT C ( 17) TO H(171) 
CONT C ( 17) TO H(172) 
CONT C ( 17) TO H(173) 
REST 0.082, 0.002 = H(171,U[ISO]) 
REST 0.082, 0.002 = H(172,U[ISO]) 
REST 0.082, 0.002 = H(173,U[ISO]) 
ANGLE 109.54, 2.0 = 
CONT N(2) TO C ( 17) TO H(171) 
CONT N(2) TO C ( 17) TO H(172) 
CONT N(2) TO C ( 17) TO H(173) 
ANGLE 0.0, 2.0 = MEAN H(171) TO C ( 17) TO H(172) 
CONT H(171) TO C ( 17) TO H(173) 
CONT H(172) TO C ( 17) TO H(173) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 22) TO H(221) 
REST 0.059, 0.002 = H(221,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(221) TO C ( 22) TO C(21) 
CONT H(221) TO C ( 22) TO C(23) 
PLANAR C ( 22) C(21) C(23) H(221) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 23) TO H(231) 
REST 0.072, 0.002 = H(231,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(231) TO C ( 23) TO C(22) 
CONT H(231) TO C ( 23) TO C(24) 
PLANAR C ( 23) C(22) C(24) H(231) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 24) TO H(241) 
REST 0.079, 0.002 = H(241,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(241) TO C ( 24) TO C(23) 
CONT H(241) TO C ( 24) TO C(25) 
PLANAR C ( 24) C(23) C(25) H(241) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 25) TO H(251) 
REST 0.072, 0.002 = H(251,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(251) TO C ( 25) TO C(24) 
CONT H(251) TO C ( 25) TO C(26) 
PLANAR C ( 25) C(24) C(26) H(251) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 26) TO H(261) 
REST 0.060, 0.002 = H(261,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(261) TO C ( 26) TO C(21) 
CONT H(261) TO C ( 26) TO C(25) 
PLANAR C ( 26) C(21) C(25) H(261) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 32) TO H(321) 
REST 0.097, 0.002 = H(321,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(321) TO C ( 32) TO C(31) 
CONT H(321) TO C ( 32) TO C(33) 
PLANAR C ( 32) C(31) C(33) H(321) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 33) TO H(331) 
REST 0.149, 0.002 = H(331,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(331) TO C ( 33) TO C(32) 
CONT H(331) TO C ( 33) TO C(34) 
PLANAR C ( 33) C(32) C(34) H(331) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 34) TO H(341) 
REST 0.167, 0.002 = H(341,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(341) TO C ( 34) TO C(33) 
CONT H(341) TO C ( 34) TO C(35) 
PLANAR C ( 34) C(33) C(35) H(341) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 35) TO H(351) 
REST 0.149, 0.002 = H(351,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(351) TO C ( 35) TO C(34) 
CONT H(351) TO C ( 35) TO C(36) 
PLANAR C ( 35) C(34) C(36) H(351) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 36) TO H(361) 
REST 0.092, 0.002 = H(361,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(361) TO C ( 36) TO C(35) 
CONT H(361) TO C ( 36) TO C(31) 
PLANAR C ( 36) C(35) C(31) H(361) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 42) TO H(421) 
REST 0.064, 0.002 = H(421,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(421) TO C ( 42) TO C(41) 
CONT H(421) TO C ( 42) TO C(43) 
PLANAR C ( 42) C(41) C(43) H(421) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 43) TO H(431) 
REST 0.073, 0.002 = H(431,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(431) TO C ( 43) TO C(42) 
CONT H(431) TO C ( 43) TO C(44) 
PLANAR C ( 43) C(42) C(44) H(431) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 44) TO H(441) 
REST 0.063, 0.002 = H(441,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(441) TO C ( 44) TO C(43) 
CONT H(441) TO C ( 44) TO C(45) 
PLANAR C ( 44) C(43) C(45) H(441) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 45) TO H(451) 
REST 0.058, 0.002 = H(451,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(451) TO C ( 45) TO C(44) 
CONT H(451) TO C ( 45) TO C(46) 
PLANAR C ( 45) C(44) C(46) H(451) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 46) TO H(461) 
REST 0.049, 0.002 = H(461,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(461) TO C ( 46) TO C(45) 
CONT H(461) TO C ( 46) TO C(41) 
PLANAR C ( 46) C(45) C(41) H(461) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 52) TO H(521) 
REST 0.058, 0.002 = H(521,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(521) TO C ( 52) TO C(51) 
CONT H(521) TO C ( 52) TO C(53) 
PLANAR C ( 52) C(51) C(53) H(521) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 53) TO H(531) 
REST 0.063, 0.002 = H(531,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(531) TO C ( 53) TO C(52) 
CONT H(531) TO C ( 53) TO C(54) 
PLANAR C ( 53) C(52) C(54) H(531) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 54) TO H(541) 
REST 0.066, 0.002 = H(541,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(541) TO C ( 54) TO C(53) 
CONT H(541) TO C ( 54) TO C(55) 
PLANAR C ( 54) C(53) C(55) H(541) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 55) TO H(551) 
REST 0.064, 0.002 = H(551,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(551) TO C ( 55) TO C(54) 
CONT H(551) TO C ( 55) TO C(56) 
PLANAR C ( 55) C(54) C(56) H(551) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 56) TO H(561) 
REST 0.052, 0.002 = H(561,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(561) TO C ( 56) TO C(51) 
CONT H(561) TO C ( 56) TO C(55) 
PLANAR C ( 56) C(51) C(55) H(561) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 62) TO H(621) 
REST 0.054, 0.002 = H(621,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(621) TO C ( 62) TO C(61) 
CONT H(621) TO C ( 62) TO C(63) 
PLANAR C ( 62) C(61) C(63) H(621) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 63) TO H(631) 
REST 0.063, 0.002 = H(631,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(631) TO C ( 63) TO C(62) 
CONT H(631) TO C ( 63) TO C(64) 
PLANAR C ( 63) C(62) C(64) H(631) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 64) TO H(641) 
REST 0.063, 0.002 = H(641,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(641) TO C ( 64) TO C(63) 
CONT H(641) TO C ( 64) TO C(65) 
PLANAR C ( 64) C(63) C(65) H(641) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 65) TO H(651) 
REST 0.065, 0.002 = H(651,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(651) TO C ( 65) TO C(64) 
CONT H(651) TO C ( 65) TO C(66) 
PLANAR C ( 65) C(64) C(66) H(651) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 66) TO H(661) 
REST 0.050, 0.002 = H(661,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(661) TO C ( 66) TO C(61) 
CONT H(661) TO C ( 66) TO C(65) 
PLANAR C ( 66) C(61) C(65) H(661) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 72) TO H(721) 
REST 0.056, 0.002 = H(721,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(721) TO C ( 72) TO C(71) 
CONT H(721) TO C ( 72) TO C(73) 
PLANAR C ( 72) C(71) C(73) H(721) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 73) TO H(731) 
REST 0.064, 0.002 = H(731,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(731) TO C ( 73) TO C(72) 
CONT H(731) TO C ( 73) TO C(74) 
PLANAR C ( 73) C(72) C(74) H(731) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 74) TO H(741) 
REST 0.064, 0.002 = H(741,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(741) TO C ( 74) TO C(73) 
CONT H(741) TO C ( 74) TO C(75) 
PLANAR C ( 74) C(73) C(75) H(741) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 75) TO H(751) 
REST 0.060, 0.002 = H(751,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(751) TO C ( 75) TO C(74) 
CONT H(751) TO C ( 75) TO C(76) 
PLANAR C ( 75) C(74) C(76) H(751) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 76) TO H(761) 
REST 0.047, 0.002 = H(761,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(761) TO C ( 76) TO C(71) 
CONT H(761) TO C ( 76) TO C(75) 
PLANAR C ( 76) C(71) C(75) H(761) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 82) TO H(821) 
REST 0.059, 0.002 = H(821,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(821) TO C ( 82) TO C(81) 
CONT H(821) TO C ( 82) TO C(83) 
PLANAR C ( 82) C(81) C(83) H(821) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 83) TO H(831) 
REST 0.070, 0.002 = H(831,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(831) TO C ( 83) TO C(82) 
CONT H(831) TO C ( 83) TO C(84) 
PLANAR C ( 83) C(82) C(84) H(831) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 84) TO H(841) 
REST 0.067, 0.002 = H(841,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(841) TO C ( 84) TO C(83) 
CONT H(841) TO C ( 84) TO C(85) 
PLANAR C ( 84) C(83) C(85) H(841) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 85) TO H(851) 
REST 0.068, 0.002 = H(851,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(851) TO C ( 85) TO C(84) 
CONT H(851) TO C ( 85) TO C(86) 
PLANAR C ( 85) C(84) C(86) H(851) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 86) TO H(861) 
REST 0.055, 0.002 = H(861,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(861) TO C ( 86) TO C(85) 
CONT H(861) TO C ( 86) TO C(81) 
PLANAR C ( 86) C(85) C(81) H(861) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 92) TO H(921) 
REST 0.058, 0.002 = H(921,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(921) TO C ( 92) TO C(91) 
CONT H(921) TO C ( 92) TO C(93) 
PLANAR C ( 92) C(91) C(93) H(921) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 93) TO H(931) 
REST 0.070, 0.002 = H(931,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(931) TO C ( 93) TO C(92) 
CONT H(931) TO C ( 93) TO C(94) 
PLANAR C ( 93) C(92) C(94) H(931) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 94) TO H(941) 
REST 0.074, 0.002 = H(941,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(941) TO C ( 94) TO C(93) 
CONT H(941) TO C ( 94) TO C(95) 
PLANAR C ( 94) C(93) C(95) H(941) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 95) TO H(951) 
REST 0.078, 0.002 = H(951,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(951) TO C ( 95) TO C(94) 
CONT H(951) TO C ( 95) TO C(96) 
PLANAR C ( 95) C(94) C(96) H(951) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 96) TO H(961) 
REST 0.068, 0.002 = H(961,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(961) TO C ( 96) TO C(91) 
CONT H(961) TO C ( 96) TO C(95) 
PLANAR C ( 96) C(91) C(95) H(961) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 102) TO H(1021) 
REST 0.069, 0.002 = H(1021,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1021) TO C ( 102) TO C(101) 
CONT H(1021) TO C ( 102) TO C(103) 
PLANAR C ( 102) C(101) C(103) H(1021) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 103) TO H(1031) 
REST 0.087, 0.002 = H(1031,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1031) TO C ( 103) TO C(102) 
CONT H(1031) TO C ( 103) TO C(104) 
PLANAR C ( 103) C(102) C(104) H(1031) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 104) TO H(1041) 
REST 0.080, 0.002 = H(1041,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1041) TO C ( 104) TO C(103) 
CONT H(1041) TO C ( 104) TO C(105) 
PLANAR C ( 104) C(103) C(105) H(1041) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 105) TO H(1051) 
REST 0.069, 0.002 = H(1051,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1051) TO C ( 105) TO C(104) 
CONT H(1051) TO C ( 105) TO C(106) 
PLANAR C ( 105) C(104) C(106) H(1051) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 106) TO H(1061) 
REST 0.060, 0.002 = H(1061,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1061) TO C ( 106) TO C(101) 
CONT H(1061) TO C ( 106) TO C(105) 
PLANAR C ( 106) C(101) C(105) H(1061) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 112) TO H(1121) 
REST 0.071, 0.002 = H(1121,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1121) TO C ( 112) TO C(111) 
CONT H(1121) TO C ( 112) TO C(113) 
PLANAR C ( 112) C(111) C(113) H(1121) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 113) TO H(1131) 
REST 0.094, 0.002 = H(1131,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1131) TO C ( 113) TO C(112) 
CONT H(1131) TO C ( 113) TO C(114) 
PLANAR C ( 113) C(112) C(114) H(1131) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 114) TO H(1141) 
REST 0.100, 0.002 = H(1141,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1141) TO C ( 114) TO C(113) 
CONT H(1141) TO C ( 114) TO C(115) 
PLANAR C ( 114) C(113) C(115) H(1141) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 115) TO H(1151) 
REST 0.086, 0.002 = H(1151,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1151) TO C ( 115) TO C(114) 
CONT H(1151) TO C ( 115) TO C(116) 
PLANAR C ( 115) C(114) C(116) H(1151) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 116) TO H(1161) 
REST 0.062, 0.002 = H(1161,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1161) TO C ( 116) TO C(111) 
CONT H(1161) TO C ( 116) TO C(115) 
PLANAR C ( 116) C(111) C(115) H(1161) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 122) TO H(1221) 
REST 0.057, 0.002 = H(1221,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1221) TO C ( 122) TO C(121) 
CONT H(1221) TO C ( 122) TO C(123) 
PLANAR C ( 122) C(121) C(123) H(1221) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 123) TO H(1231) 
REST 0.069, 0.002 = H(1231,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1231) TO C ( 123) TO C(122) 
CONT H(1231) TO C ( 123) TO C(124) 
PLANAR C ( 123) C(122) C(124) H(1231) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 124) TO H(1241) 
REST 0.071, 0.002 = H(1241,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1241) TO C ( 124) TO C(123) 
CONT H(1241) TO C ( 124) TO C(125) 
PLANAR C ( 124) C(123) C(125) H(1241) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 125) TO H(1251) 
REST 0.074, 0.002 = H(1251,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1251) TO C ( 125) TO C(124) 
CONT H(1251) TO C ( 125) TO C(126) 
PLANAR C ( 125) C(124) C(126) H(1251) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 126) TO H(1261) 
REST 0.059, 0.002 = H(1261,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1261) TO C ( 126) TO C(125) 
CONT H(1261) TO C ( 126) TO C(121) 
PLANAR C ( 126) C(125) C(121) H(1261) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 132) TO H(1321) 
REST 0.055, 0.002 = H(1321,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1321) TO C ( 132) TO C(131) 
CONT H(1321) TO C ( 132) TO C(133) 
PLANAR C ( 132) C(131) C(133) H(1321) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 133) TO H(1331) 
REST 0.063, 0.002 = H(1331,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1331) TO C ( 133) TO C(132) 
CONT H(1331) TO C ( 133) TO C(134) 
PLANAR C ( 133) C(132) C(134) H(1331) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 134) TO H(1341) 
REST 0.069, 0.002 = H(1341,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1341) TO C ( 134) TO C(133) 
CONT H(1341) TO C ( 134) TO C(135) 
PLANAR C ( 134) C(133) C(135) H(1341) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 135) TO H(1351) 
REST 0.068, 0.002 = H(1351,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1351) TO C ( 135) TO C(134) 
CONT H(1351) TO C ( 135) TO C(136) 
PLANAR C ( 135) C(134) C(136) H(1351) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 136) TO H(1361) 
REST 0.063, 0.002 = H(1361,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1361) TO C ( 136) TO C(135) 
CONT H(1361) TO C ( 136) TO C(131) 
PLANAR C ( 136) C(135) C(131) H(1361) 
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
-4 8 7 x .
3 1 12 x .
0 1 2 x .
-1 -1 2 x .
-6 1 11 x .
10 -3 5 x .
-3 -1 1 x .





_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/pentane'
_chemical_properties_physical    Air-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_jas155(JSW366)
_database_code_depnum_ccdc_archive 'CCDC 1037267'
_audit_update_record             
;
2014-12-03 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
_audit_creation_date             14-07-16
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'C:\Users\Jas\Desktop\jas155(JSW3 At 21: 8 on'
_chemical_name_systematic        ?
_chemical_melting_point          ?

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
# 

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   10.68840(10)
_cell_length_b                   10.90130(10)
_cell_length_c                   18.73100(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.4444(6)
_cell_angle_gamma                90
_cell_volume                     2181.80(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 c 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-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 0.0181 0.0091 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 0.0090 0.0039 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 0.0311 0.0180 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 0.0492 0.0322 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 0.2955 0.4335 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 0.0552 3.2960 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 0.3331 0.5567 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            2

# Given Formula = C47 H43 B1 N2 O5 P2 Ru1 S2 
# Dc =      1.45 Fooo =    980.00 Mu =     48.91 M =    953.83
# Found Formula = C47 H43 B1 N2 O5 P2 Ru1 S2 
# Dc =      1.45 FOOO =    980.00 Mu =     48.91 M =    953.83

_chemical_formula_sum            'C47 H43 B1 N2 O5 P2 Ru1 S2'
_chemical_formula_moiety         'C47 H43 B1 N2 O5 P2 Ru1 S2'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         953.83


_cell_measurement_reflns_used    23849
_cell_measurement_theta_min      4
_cell_measurement_theta_max      72
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.058
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_max          0.115

_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             980
_exptl_absorpt_coefficient_mu    4.891

# Sheldrick geometric approximatio 0.61 0.75 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.75
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            42228
_reflns_number_total             7220
_diffrn_reflns_av_R_equivalents  0.033
# Number of reflections without Friedels Law is 7220 
# Number of reflections with Friedels Law is 4316 
# Theoretical number of reflections is about 4315 


_diffrn_reflns_theta_min         4.055
_diffrn_reflns_theta_max         72.350
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        72.350
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              -23
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   1.78
_oxford_diffrn_Wilson_scale      0.05

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

_refine_diff_density_min         -0.74
_refine_diff_density_max         0.99


# 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>0.0\s(I)
_refine_ls_number_reflns         7192
_refine_ls_number_restraints     2
_refine_ls_number_parameters     542
_oxford_refine_ls_R_factor_ref   0.0262
_refine_ls_wR_factor_ref         0.0695
_refine_ls_goodness_of_fit_ref   0.9481
_refine_ls_shift/su_max          0.0019827
_refine_ls_shift/su_mean         0.0000234


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7192
_refine_ls_R_factor_all          0.0262
_refine_ls_wR_factor_all         0.0695

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7088
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_gt          0.0685

_refine_ls_abs_structure_Flack   -0.029(5)
_refine_ls_abs_structure_details 'Flack (1983), 2904 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    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.214E+04 0.351E+04 0.237E+04 0.109E+04 301. 
;

# 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
B1 B -0.1004(3) 0.8581(3) 0.40122(18) 0.0296 1.0000 Uani . . . . . .
N1 N -0.0468(2) 0.9562(2) 0.46359(13) 0.0317 1.0000 Uani . . . . . .
N2 N 0.4601(2) 0.4675(2) 0.21559(15) 0.0350 1.0000 Uani . . . . . .
O1 O -0.22065(18) 0.92087(18) 0.38229(13) 0.0360 1.0000 Uani . . . . . .
O2 O -0.1266(2) 0.74939(15) 0.44626(15) 0.0349 1.0000 Uani . . . . . .
O3 O -0.3106(2) 1.1061(2) 0.38675(18) 0.0599 1.0000 Uani . . . . . .
O4 O -0.1848(2) 0.7082(2) 0.55755(14) 0.0462 1.0000 Uani . . . . . .
O8 O 0.0696(2) 0.9394(3) 0.12503(17) 0.0616 1.0000 Uani . . . . . .
P1 P 0.03554(7) 0.59676(6) 0.18261(4) 0.0218 1.0000 Uani . . . . . .
P2 P 0.34153(7) 0.88752(5) 0.25919(4) 0.0223 1.0000 Uani . . . . . .
Ru1 Ru 0.18254(4) 0.748774(14) 0.21951(3) 0.0216 1.0000 Uani . . . . . .
S1 S 0.35079(7) 0.65913(5) 0.14952(4) 0.0274 1.0000 Uani . . . . . .
S2 S 0.27415(7) 0.57398(5) 0.28684(5) 0.0265 1.0000 Uani . . . . . .
C1 C 0.0640(2) 0.8048(2) 0.29600(15) 0.0257 1.0000 Uani . . . . . .
C2 C -0.0087(3) 0.8353(2) 0.34055(16) 0.0298 1.0000 Uani . . . . . .
C3 C -0.2243(3) 1.0373(3) 0.4005(2) 0.0395 1.0000 Uani . . . . . .
C4 C -0.1423(3) 0.7769(3) 0.51414(19) 0.0352 1.0000 Uani . . . . . .
C5 C -0.1042(3) 1.0737(3) 0.4401(2) 0.0393 1.0000 Uani . . . . . .
C6 C -0.1047(3) 0.9071(3) 0.52989(19) 0.0453 1.0000 Uani . . . . . .
C7 C 0.0921(3) 0.9619(3) 0.46966(18) 0.0399 1.0000 Uani . . . . . .
C8 C 0.1146(3) 0.8661(3) 0.15932(17) 0.0355 1.0000 Uani . . . . . .
C11 C 0.3738(2) 0.5552(2) 0.21713(17) 0.0283 1.0000 Uani . . . . . .
C12 C 0.5435(3) 0.4563(3) 0.1555(2) 0.0485 1.0000 Uani . . . . . .
C13 C 0.4741(3) 0.3800(3) 0.2738(2) 0.0461 1.0000 Uani . . . . . .
C21 C 0.1055(2) 0.4813(2) 0.12448(15) 0.0251 1.0000 Uani . . . . . .
C22 C 0.1515(3) 0.3725(3) 0.15359(17) 0.0323 1.0000 Uani . . . . . .
C23 C 0.2199(3) 0.2923(3) 0.1119(2) 0.0415 1.0000 Uani . . . . . .
C24 C 0.2413(3) 0.3194(3) 0.0418(2) 0.0456 1.0000 Uani . . . . . .
C25 C 0.1952(3) 0.4270(3) 0.01213(19) 0.0437 1.0000 Uani . . . . . .
C26 C 0.1289(3) 0.5084(3) 0.05339(16) 0.0340 1.0000 Uani . . . . . .
C31 C -0.1027(2) 0.6517(2) 0.13198(14) 0.0256 1.0000 Uani . . . . . .
C32 C -0.1594(3) 0.7607(2) 0.1539(2) 0.0285 1.0000 Uani . . . . . .
C33 C -0.2653(3) 0.8045(3) 0.11826(18) 0.0343 1.0000 Uani . . . . . .
C34 C -0.3169(3) 0.7425(3) 0.0608(2) 0.0360 1.0000 Uani . . . . . .
C35 C -0.2631(3) 0.6323(3) 0.03982(17) 0.0359 1.0000 Uani . . . . . .
C36 C -0.1564(2) 0.5873(2) 0.07484(15) 0.0295 1.0000 Uani . . . . . .
C41 C -0.0387(2) 0.5029(2) 0.25065(15) 0.0235 1.0000 Uani . . . . . .
C42 C -0.0235(2) 0.5277(2) 0.32301(15) 0.0253 1.0000 Uani . . . . . .
C43 C -0.0858(3) 0.4584(2) 0.37369(15) 0.0281 1.0000 Uani . . . . . .
C44 C -0.1624(2) 0.3629(3) 0.35199(16) 0.0311 1.0000 Uani . . . . . .
C45 C -0.1766(3) 0.3352(3) 0.28011(17) 0.0321 1.0000 Uani . . . . . .
C46 C -0.1165(2) 0.4049(2) 0.22983(16) 0.0288 1.0000 Uani . . . . . .
C51 C 0.2973(2) 1.0219(2) 0.31197(15) 0.0266 1.0000 Uani . . . . . .
C52 C 0.3741(3) 1.0691(2) 0.36696(16) 0.0314 1.0000 Uani . . . . . .
C53 C 0.3392(3) 1.1765(3) 0.40226(18) 0.0381 1.0000 Uani . . . . . .
C54 C 0.2306(4) 1.2385(2) 0.3822(2) 0.0400 1.0000 Uani . . . . . .
C55 C 0.1562(3) 1.1938(2) 0.32756(19) 0.0362 1.0000 Uani . . . . . .
C56 C 0.1876(3) 1.0850(2) 0.29247(17) 0.0296 1.0000 Uani . . . . . .
C61 C 0.4611(2) 0.8097(2) 0.31319(16) 0.0253 1.0000 Uani . . . . . .
C62 C 0.4348(3) 0.7777(3) 0.38356(17) 0.0308 1.0000 Uani . . . . . .
C63 C 0.5150(3) 0.6999(3) 0.42219(17) 0.0350 1.0000 Uani . . . . . .
C64 C 0.6190(3) 0.6517(3) 0.38980(19) 0.0386 1.0000 Uani . . . . . .
C65 C 0.6444(3) 0.6807(3) 0.32011(19) 0.0370 1.0000 Uani . . . . . .
C66 C 0.5663(3) 0.7600(2) 0.2816(2) 0.0305 1.0000 Uani . . . . . .
C71 C 0.4299(2) 0.9663(2) 0.18915(15) 0.0244 1.0000 Uani . . . . . .
C72 C 0.3947(3) 0.9590(2) 0.11726(16) 0.0292 1.0000 Uani . . . . . .
C73 C 0.4565(3) 1.0273(3) 0.06639(17) 0.0337 1.0000 Uani . . . . . .
C74 C 0.5550(3) 1.1018(2) 0.08610(18) 0.0351 1.0000 Uani . . . . . .
C75 C 0.5923(3) 1.1089(2) 0.15713(18) 0.0344 1.0000 Uani . . . . . .
C76 C 0.5310(3) 1.0426(2) 0.20904(16) 0.0298 1.0000 Uani . . . . . .
H51 H -0.0476 1.1149 0.4084 0.0469 1.0000 Uiso R . . . . .
H52 H -0.1182 1.1256 0.4806 0.0466 1.0000 Uiso R . . . . .
H61 H -0.1766 0.9559 0.5435 0.0558 1.0000 Uiso R . . . . .
H62 H -0.0463 0.9073 0.5697 0.0555 1.0000 Uiso R . . . . .
H71 H 0.1163 1.0243 0.5026 0.0591 1.0000 Uiso R . . . . .
H72 H 0.1266 0.9793 0.4226 0.0597 1.0000 Uiso R . . . . .
H73 H 0.1231 0.8846 0.4871 0.0592 1.0000 Uiso R . . . . .
H123 H 0.5599 0.3716 0.1452 0.0726 1.0000 Uiso R . . . . .
H122 H 0.5049 0.4942 0.1151 0.0724 1.0000 Uiso R . . . . .
H121 H 0.6211 0.4986 0.1659 0.0723 1.0000 Uiso R . . . . .
H131 H 0.5595 0.3808 0.2905 0.0694 1.0000 Uiso R . . . . .
H132 H 0.4553 0.2995 0.2583 0.0698 1.0000 Uiso R . . . . .
H133 H 0.4220 0.4012 0.3116 0.0689 1.0000 Uiso R . . . . .
H221 H 0.1347 0.3533 0.2015 0.0386 1.0000 Uiso R . . . . .
H231 H 0.2529 0.2218 0.1325 0.0496 1.0000 Uiso R . . . . .
H241 H 0.2859 0.2654 0.0144 0.0550 1.0000 Uiso R . . . . .
H251 H 0.2110 0.4461 -0.0349 0.0522 1.0000 Uiso R . . . . .
H261 H 0.0997 0.5806 0.0342 0.0407 1.0000 Uiso R . . . . .
H321 H -0.1225 0.8035 0.1928 0.0346 1.0000 Uiso R . . . . .
H331 H -0.3026 0.8739 0.1337 0.0411 1.0000 Uiso R . . . . .
H341 H -0.3868 0.7732 0.0360 0.0428 1.0000 Uiso R . . . . .
H351 H -0.3003 0.5873 0.0022 0.0426 1.0000 Uiso R . . . . .
H361 H -0.1222 0.5120 0.0597 0.0344 1.0000 Uiso R . . . . .
H421 H 0.0297 0.5909 0.3377 0.0292 1.0000 Uiso R . . . . .
H431 H -0.0743 0.4780 0.4224 0.0337 1.0000 Uiso R . . . . .
H441 H -0.2037 0.3185 0.3845 0.0371 1.0000 Uiso R . . . . .
H451 H -0.2267 0.2696 0.2654 0.0379 1.0000 Uiso R . . . . .
H461 H -0.1306 0.3869 0.1820 0.0340 1.0000 Uiso R . . . . .
H521 H 0.4485 1.0307 0.3792 0.0363 1.0000 Uiso R . . . . .
H531 H 0.3885 1.2081 0.4390 0.0457 1.0000 Uiso R . . . . .
H541 H 0.2060 1.3093 0.4050 0.0485 1.0000 Uiso R . . . . .
H551 H 0.0854 1.2357 0.3149 0.0429 1.0000 Uiso R . . . . .
H561 H 0.1343 1.0535 0.2564 0.0355 1.0000 Uiso R . . . . .
H621 H 0.3634 0.8064 0.4059 0.0370 1.0000 Uiso R . . . . .
H631 H 0.4961 0.6799 0.4693 0.0416 1.0000 Uiso R . . . . .
H641 H 0.6712 0.6004 0.4170 0.0466 1.0000 Uiso R . . . . .
H651 H 0.7126 0.6493 0.2995 0.0446 1.0000 Uiso R . . . . .
H661 H 0.5817 0.7804 0.2342 0.0368 1.0000 Uiso R . . . . .
H721 H 0.3305 0.9092 0.1036 0.0345 1.0000 Uiso R . . . . .
H731 H 0.4309 1.0220 0.0180 0.0409 1.0000 Uiso R . . . . .
H741 H 0.5971 1.1453 0.0519 0.0420 1.0000 Uiso R . . . . .
H751 H 0.6615 1.1597 0.1709 0.0414 1.0000 Uiso R . . . . .
H761 H 0.5559 1.0483 0.2567 0.0355 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          4.47(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
B1 . N1 . 1.674(4) yes
B1 . O1 . 1.491(4) yes
B1 . O2 . 1.486(4) yes
B1 . C2 . 1.539(4) yes
N1 . C5 . 1.482(4) yes
N1 . C6 . 1.500(4) yes
N1 . C7 . 1.488(4) yes
N2 . C11 . 1.329(3) yes
N2 . C12 . 1.458(4) yes
N2 . C13 . 1.453(4) yes
O1 . C3 . 1.315(4) yes
O2 . C4 . 1.321(4) yes
O3 . C3 . 1.212(4) yes
O4 . C4 . 1.203(4) yes
O8 . C8 . 1.126(4) yes
P1 . Ru1 . 2.3744(7) yes
P1 . C21 . 1.836(3) yes
P1 . C31 . 1.836(3) yes
P1 . C41 . 1.831(3) yes
P2 . Ru1 . 2.3799(7) yes
P2 . C51 . 1.836(3) yes
P2 . C61 . 1.820(3) yes
P2 . C71 . 1.848(3) yes
Ru1 . S1 . 2.4549(6) yes
Ru1 . S2 . 2.4734(7) yes
Ru1 . C1 . 2.030(3) yes
Ru1 . C8 . 1.842(3) yes
S1 . C11 . 1.713(3) yes
S2 . C11 . 1.718(3) yes
C1 . C2 . 1.202(4) yes
C3 . C5 . 1.520(5) yes
C4 . C6 . 1.502(4) yes
C5 . H51 . 0.969 no
C5 . H52 . 0.960 no
C6 . H61 . 0.974 no
C6 . H62 . 0.960 no
C7 . H71 . 0.950 no
C7 . H72 . 0.982 no
C7 . H73 . 0.959 no
C12 . H123 . 0.960 no
C12 . H122 . 0.948 no
C12 . H121 . 0.965 no
C13 . H131 . 0.957 no
C13 . H132 . 0.945 no
C13 . H133 . 0.942 no
C21 . C22 . 1.390(4) yes
C21 . C26 . 1.393(4) yes
C22 . C23 . 1.392(4) yes
C22 . H221 . 0.943 no
C23 . C24 . 1.371(5) yes
C23 . H231 . 0.925 no
C24 . C25 . 1.383(5) yes
C24 . H241 . 0.922 no
C25 . C26 . 1.384(4) yes
C25 . H251 . 0.926 no
C26 . H261 . 0.917 no
C31 . C32 . 1.400(4) yes
C31 . C36 . 1.392(4) yes
C32 . C33 . 1.384(5) yes
C32 . H321 . 0.944 no
C33 . C34 . 1.375(5) yes
C33 . H331 . 0.906 no
C34 . C35 . 1.393(4) yes
C34 . H341 . 0.932 no
C35 . C36 . 1.390(4) yes
C35 . H351 . 0.938 no
C36 . H361 . 0.946 no
C41 . C42 . 1.388(4) yes
C41 . C46 . 1.403(4) yes
C42 . C43 . 1.396(4) yes
C42 . H421 . 0.930 no
C43 . C44 . 1.379(4) yes
C43 . H431 . 0.942 no
C44 . C45 . 1.384(4) yes
C44 . H441 . 0.902 no
C45 . C46 . 1.381(4) yes
C45 . H451 . 0.931 no
C46 . H461 . 0.926 no
C51 . C52 . 1.398(4) yes
C51 . C56 . 1.400(4) yes
C52 . C53 . 1.399(4) yes
C52 . H521 . 0.923 no
C53 . C54 . 1.387(5) yes
C53 . H531 . 0.923 no
C54 . C55 . 1.370(6) yes
C54 . H541 . 0.922 no
C55 . C56 . 1.401(4) yes
C55 . H551 . 0.910 no
C56 . H561 . 0.938 no
C61 . C62 . 1.399(4) yes
C61 . C66 . 1.394(4) yes
C62 . C63 . 1.395(4) yes
C62 . H621 . 0.934 no
C63 . C64 . 1.384(4) yes
C63 . H631 . 0.936 no
C64 . C65 . 1.377(5) yes
C64 . H641 . 0.933 no
C65 . C66 . 1.391(5) yes
C65 . H651 . 0.902 no
C66 . H661 . 0.934 no
C71 . C72 . 1.391(4) yes
C71 . C76 . 1.406(4) yes
C72 . C73 . 1.389(4) yes
C72 . H721 . 0.906 no
C73 . C74 . 1.373(5) yes
C73 . H731 . 0.942 no
C74 . C75 . 1.382(5) yes
C74 . H741 . 0.923 no
C75 . C76 . 1.389(4) yes
C75 . H751 . 0.954 no
C76 . H761 . 0.926 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
N1 . B1 . O1 . 98.7(2) yes
N1 . B1 . O2 . 100.3(2) yes
O1 . B1 . O2 . 109.1(2) yes
N1 . B1 . C2 . 113.9(2) yes
O1 . B1 . C2 . 117.4(3) yes
O2 . B1 . C2 . 115.0(2) yes
B1 . N1 . C5 . 102.3(2) yes
B1 . N1 . C6 . 102.0(2) yes
C5 . N1 . C6 . 112.2(2) yes
B1 . N1 . C7 . 113.8(2) yes
C5 . N1 . C7 . 113.0(2) yes
C6 . N1 . C7 . 112.5(3) yes
C11 . N2 . C12 . 121.0(3) yes
C11 . N2 . C13 . 120.9(3) yes
C12 . N2 . C13 . 118.1(2) yes
B1 . O1 . C3 . 114.3(2) yes
B1 . O2 . C4 . 113.3(2) yes
Ru1 . P1 . C21 . 112.02(8) yes
Ru1 . P1 . C31 . 116.13(9) yes
C21 . P1 . C31 . 104.58(13) yes
Ru1 . P1 . C41 . 118.87(9) yes
C21 . P1 . C41 . 102.67(11) yes
C31 . P1 . C41 . 100.66(11) yes
Ru1 . P2 . C51 . 118.95(9) yes
Ru1 . P2 . C61 . 111.31(8) yes
C51 . P2 . C61 . 105.04(13) yes
Ru1 . P2 . C71 . 116.59(9) yes
C51 . P2 . C71 . 98.87(11) yes
C61 . P2 . C71 . 104.28(12) yes
P2 . Ru1 . P1 . 175.20(2) yes
P2 . Ru1 . S1 . 83.85(2) yes
P1 . Ru1 . S1 . 93.15(2) yes
P2 . Ru1 . S2 . 93.44(2) yes
P1 . Ru1 . S2 . 82.03(2) yes
S1 . Ru1 . S2 . 71.32(2) yes
P2 . Ru1 . C1 . 92.40(7) yes
P1 . Ru1 . C1 . 89.72(7) yes
S1 . Ru1 . C1 . 167.19(8) yes
S2 . Ru1 . C1 . 96.77(7) yes
P2 . Ru1 . C8 . 90.98(10) yes
P1 . Ru1 . C8 . 93.37(10) yes
S1 . Ru1 . C8 . 103.43(9) yes
S2 . Ru1 . C8 . 172.70(10) yes
C1 . Ru1 . C8 . 88.84(11) yes
Ru1 . S1 . C11 . 87.84(9) yes
Ru1 . S2 . C11 . 87.11(9) yes
Ru1 . C1 . C2 . 178.0(2) yes
B1 . C2 . C1 . 172.9(3) yes
O1 . C3 . O3 . 124.8(3) yes
O1 . C3 . C5 . 110.4(2) yes
O3 . C3 . C5 . 124.8(3) yes
O2 . C4 . O4 . 124.7(3) yes
O2 . C4 . C6 . 111.3(3) yes
O4 . C4 . C6 . 124.0(3) yes
C3 . C5 . N1 . 104.9(2) yes
C3 . C5 . H51 . 110.7 no
N1 . C5 . H51 . 108.8 no
C3 . C5 . H52 . 113.1 no
N1 . C5 . H52 . 110.3 no
H51 . C5 . H52 . 108.9 no
C4 . C6 . N1 . 106.8(3) yes
C4 . C6 . H61 . 111.0 no
N1 . C6 . H61 . 111.4 no
C4 . C6 . H62 . 108.7 no
N1 . C6 . H62 . 111.6 no
H61 . C6 . H62 . 107.3 no
N1 . C7 . H71 . 109.5 no
N1 . C7 . H72 . 109.6 no
H71 . C7 . H72 . 110.0 no
N1 . C7 . H73 . 109.0 no
H71 . C7 . H73 . 108.8 no
H72 . C7 . H73 . 109.9 no
O8 . C8 . Ru1 . 176.8(3) yes
S2 . C11 . S1 . 113.74(14) yes
S2 . C11 . N2 . 123.1(2) yes
S1 . C11 . N2 . 123.2(2) yes
N2 . C12 . H123 . 110.7 no
N2 . C12 . H122 . 108.6 no
H123 . C12 . H122 . 109.6 no
N2 . C12 . H121 . 110.1 no
H123 . C12 . H121 . 109.9 no
H122 . C12 . H121 . 107.9 no
N2 . C13 . H131 . 108.6 no
N2 . C13 . H132 . 111.3 no
H131 . C13 . H132 . 107.6 no
N2 . C13 . H133 . 110.7 no
H131 . C13 . H133 . 109.2 no
H132 . C13 . H133 . 109.4 no
P1 . C21 . C22 . 119.8(2) yes
P1 . C21 . C26 . 120.5(2) yes
C22 . C21 . C26 . 119.1(2) yes
C21 . C22 . C23 . 120.1(3) yes
C21 . C22 . H221 . 119.2 no
C23 . C22 . H221 . 120.7 no
C22 . C23 . C24 . 120.3(3) yes
C22 . C23 . H231 . 119.2 no
C24 . C23 . H231 . 120.5 no
C23 . C24 . C25 . 120.1(3) yes
C23 . C24 . H241 . 119.8 no
C25 . C24 . H241 . 120.1 no
C24 . C25 . C26 . 120.1(3) yes
C24 . C25 . H251 . 120.1 no
C26 . C25 . H251 . 119.8 no
C21 . C26 . C25 . 120.3(3) yes
C21 . C26 . H261 . 119.4 no
C25 . C26 . H261 . 120.3 no
P1 . C31 . C32 . 118.4(2) yes
P1 . C31 . C36 . 122.9(2) yes
C32 . C31 . C36 . 118.6(3) yes
C31 . C32 . C33 . 120.5(3) yes
C31 . C32 . H321 . 118.0 no
C33 . C32 . H321 . 121.5 no
C32 . C33 . C34 . 121.0(3) yes
C32 . C33 . H331 . 119.7 no
C34 . C33 . H331 . 119.3 no
C33 . C34 . C35 . 119.0(3) yes
C33 . C34 . H341 . 121.0 no
C35 . C34 . H341 . 120.0 no
C34 . C35 . C36 . 120.7(3) yes
C34 . C35 . H351 . 119.5 no
C36 . C35 . H351 . 119.8 no
C31 . C36 . C35 . 120.2(3) yes
C31 . C36 . H361 . 120.9 no
C35 . C36 . H361 . 118.9 no
P1 . C41 . C42 . 121.9(2) yes
P1 . C41 . C46 . 119.8(2) yes
C42 . C41 . C46 . 118.3(2) yes
C41 . C42 . C43 . 120.8(3) yes
C41 . C42 . H421 . 119.3 no
C43 . C42 . H421 . 119.9 no
C42 . C43 . C44 . 119.9(3) yes
C42 . C43 . H431 . 118.8 no
C44 . C43 . H431 . 121.3 no
C43 . C44 . C45 . 120.1(2) yes
C43 . C44 . H441 . 120.1 no
C45 . C44 . H441 . 119.8 no
C44 . C45 . C46 . 120.1(3) yes
C44 . C45 . H451 . 120.2 no
C46 . C45 . H451 . 119.7 no
C41 . C46 . C45 . 120.8(3) yes
C41 . C46 . H461 . 120.8 no
C45 . C46 . H461 . 118.4 no
P2 . C51 . C52 . 122.4(2) yes
P2 . C51 . C56 . 118.5(2) yes
C52 . C51 . C56 . 118.9(2) yes
C51 . C52 . C53 . 119.8(3) yes
C51 . C52 . H521 . 120.1 no
C53 . C52 . H521 . 120.0 no
C52 . C53 . C54 . 120.7(3) yes
C52 . C53 . H531 . 120.8 no
C54 . C53 . H531 . 118.5 no
C53 . C54 . C55 . 119.6(3) yes
C53 . C54 . H541 . 122.0 no
C55 . C54 . H541 . 118.4 no
C54 . C55 . C56 . 120.7(3) yes
C54 . C55 . H551 . 118.6 no
C56 . C55 . H551 . 120.7 no
C55 . C56 . C51 . 120.1(3) yes
C55 . C56 . H561 . 120.0 no
C51 . C56 . H561 . 119.8 no
P2 . C61 . C62 . 119.0(2) yes
P2 . C61 . C66 . 120.5(3) yes
C62 . C61 . C66 . 119.2(3) yes
C61 . C62 . C63 . 120.3(3) yes
C61 . C62 . H621 . 121.7 no
C63 . C62 . H621 . 118.0 no
C62 . C63 . C64 . 119.6(3) yes
C62 . C63 . H631 . 119.1 no
C64 . C63 . H631 . 121.3 no
C63 . C64 . C65 . 120.6(3) yes
C63 . C64 . H641 . 117.7 no
C65 . C64 . H641 . 121.8 no
C64 . C65 . C66 . 120.3(3) yes
C64 . C65 . H651 . 120.0 no
C66 . C65 . H651 . 119.7 no
C61 . C66 . C65 . 120.1(3) yes
C61 . C66 . H661 . 118.4 no
C65 . C66 . H661 . 121.6 no
P2 . C71 . C72 . 122.0(2) yes
P2 . C71 . C76 . 119.4(2) yes
C72 . C71 . C76 . 118.5(2) yes
C71 . C72 . C73 . 120.8(3) yes
C71 . C72 . H721 . 119.4 no
C73 . C72 . H721 . 119.8 no
C72 . C73 . C74 . 120.5(3) yes
C72 . C73 . H731 . 119.7 no
C74 . C73 . H731 . 119.8 no
C73 . C74 . C75 . 119.5(3) yes
C73 . C74 . H741 . 120.1 no
C75 . C74 . H741 . 120.4 no
C74 . C75 . C76 . 121.0(3) yes
C74 . C75 . H751 . 119.8 no
C76 . C75 . H751 . 119.2 no
C71 . C76 . C75 . 119.7(3) yes
C71 . C76 . H761 . 119.7 no
C75 . C76 . H761 . 120.6 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
C6 . H62 . O8 2_575 132.94(13) 0.960 2.309 3.046(4) yes
C7 . H71 . O8 2_575 132.94(10) 0.950 2.392 3.118(4) yes
C36 . H361 . O4 2_564 137.39(8) 0.946 2.491 3.251(4) yes
C42 . H421 . C1 . 134.00 0.930 2.489 3.206(4) yes
C44 . H441 . O3 1_545 135.70(10) 0.902 2.583 3.290(4) yes
C72 . H721 . C8 . 132.00 0.906 2.599 3.275(4) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 16/07/14 at 21:43:50
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
CONT ENANTIO 
RIDE C   (   5,X'S) H   (  51,X'S) H   (  52,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) H   (  62,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) H   (  72,X'S) H   (  73,X'S) 
RIDE C   (  12,X'S) H   ( 123,X'S) H   ( 122,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) H   ( 132,X'S) H   ( 133,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) 
RIDE C   (  74,X'S) H   ( 741,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 16/07/14 at 21:43:50
#
#LIST     16                                                                    
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
0 0 4 x .


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone'
####################################################################### 
# 
# 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_jas147
_database_code_depnum_ccdc_archive 'CCDC 1037268'
_audit_update_record             
;
2014-12-03 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
_audit_creation_date             14-06-15
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'THIS IS THE DEFAULT SETTING FOR THE TITLE, P'
_chemical_name_systematic        ?
_chemical_melting_point          ?

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
# 

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          SQUEEZE
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   11.89073(17)
_cell_length_b                   18.5016(3)
_cell_length_c                   23.4234(4)
_cell_angle_alpha                101.8728(15)
_cell_angle_beta                 91.4641(13)
_cell_angle_gamma                105.6931(14)
_cell_volume                     4836.81(14)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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 0.0181 0.0091 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 0.0090 0.0039 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'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 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 0.0492 0.0322 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 0.2955 0.4335 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 0.0552 3.2960 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 0.3331 0.5567 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            2

# Given Formula = C198 H192 B4 Cl4 N8 O20 P8 Ru4 S8 
# Dc =      2.81 Fooo =   2108.00 Mu =     98.96 M =   4097.40
# Found Formula = C99 H96 B2 Cl2 N4 O10 P4 Ru2 S4 
# Dc =      1.41 FOOO =   2108.00 Mu =     49.48 M =   2048.70

_chemical_formula_sum            'C99 H96 B2 Cl2 N4 O10 P4 Ru2 S4'
_chemical_formula_moiety         '2(C49 H47 B1 N2 O5 P2 Ru1 S2), C1 H2 Cl2'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         2048.70


_cell_measurement_reflns_used    0
_cell_measurement_theta_min      3
_cell_measurement_theta_max      72
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.045
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_max          0.189

_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2108
_exptl_absorpt_coefficient_mu    4.948

# Sheldrick geometric approximatio 0.50 0.80 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.80
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.167 0.594 0.483 7 0 ' '
2 0.500 0.500 0.000 147 38 ' '
3 0.433 0.792 0.921 9 0 ' '
4 0.567 0.208 0.079 9 0 ' '
5 0.833 0.406 0.517 7 0 ' '
_platon_squeeze_details          
;
;

# start Validation Reply Form
_vrf_PLAT027_I                   
;
PROBLEM: _diffrn_reflns_theta_full (too) Low ............      49.85 Degree
RESPONSE: Crystals of this compound were obtained as very small plates which 
were generally multiples.
Eventually a thin single crystal was found, but it diffracted only very weakly.
Data was collected to 2(Theta) = 144 degrees, but was only complete to 
2(Theta) = 100 degrees as there 
were no measurable intensities beyond that point, even with long 
exposure times. However, the identity of the compound is clearly 
established and there did not appear to be any refinement 
anomalies.
;
# end Validation Reply Form

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            28693
_reflns_number_total             18370
_diffrn_reflns_av_R_equivalents  0.028
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 18370 
# Theoretical number of reflections is about 38202 


_diffrn_reflns_theta_min         2.835
_diffrn_reflns_theta_max         72.247
_diffrn_measured_fraction_theta_max 0.962

_diffrn_reflns_theta_full        49.851
_diffrn_measured_fraction_theta_full 0.994


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -22
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              28

_oxford_diffrn_Wilson_B_factor   1.72
_oxford_diffrn_Wilson_scale      0.21

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

_refine_diff_density_min         -0.68
_refine_diff_density_max         1.88


# 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>-3.0\s(I)
_refine_ls_number_reflns         15813
_refine_ls_number_restraints     1
_refine_ls_number_parameters     1144
_oxford_refine_ls_R_factor_ref   0.0527
_refine_ls_wR_factor_ref         0.1110
_refine_ls_goodness_of_fit_ref   0.9173
_refine_ls_shift/su_max          0.0025415
_refine_ls_shift/su_mean         0.0000823


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        15813
_refine_ls_R_factor_all          0.0527
_refine_ls_wR_factor_all         0.1110

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                13765
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_gt          0.1029

# 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    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 968. 0.151E+04 934. 390. 100. 
;

# 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
B1 B 1.0180(5) 0.2404(3) 0.6720(2) 0.0378 1.0000 Uani . . . . . .
B2 B 0.6388(5) 0.8413(5) 0.5710(3) 0.0646 1.0000 Uani . . . . . .
Cl201 Cl 0.95319(19) -0.07562(11) 0.68217(7) 0.0790 1.0000 Uani . . . . . .
Cl202 Cl 1.05722(19) -0.07290(11) 0.57121(8) 0.0787 1.0000 Uani . . . . . .
N1 N 0.9443(4) 0.1520(2) 0.63610(16) 0.0467 1.0000 Uani . . . . . .
N2 N 0.6420(3) 0.0944(2) 0.91358(16) 0.0373 1.0000 Uani . . . . . .
N3 N 0.5563(3) 0.8132(2) 0.50754(16) 0.0412 1.0000 Uani . . . . . .
N4 N 0.1175(3) 0.51201(18) 0.65235(14) 0.0291 1.0000 Uani . . . . . .
O1 O 1.1351(4) 0.2447(3) 0.65218(18) 0.0749 1.0000 Uani . . . . . .
O2 O 0.9598(4) 0.28542(19) 0.64199(16) 0.0594 1.0000 Uani . . . . . .
O3 O 1.2431(8) 0.1688(6) 0.6130(4) 0.1273 1.0000 Uani . . . . . .
O4 O 0.8321(4) 0.2756(3) 0.5692(2) 0.0772 1.0000 Uani . . . . . .
O8 O 1.1500(2) 0.38615(15) 0.92802(13) 0.0363 1.0000 Uani . . . . . .
O11 O 0.7449(4) 0.8253(4) 0.5514(2) 0.0851 1.0000 Uani . . . . . .
O12 O 0.6596(5) 0.9263(3) 0.58306(17) 0.0792 1.0000 Uani . . . . . .
O13 O 0.8021(8) 0.7450(8) 0.4818(3) 0.1422 1.0000 Uani . . . . . .
O14 O 0.6512(7) 1.0193(3) 0.5342(3) 0.0930 1.0000 Uani . . . . . .
O18 O 0.5458(3) 0.80285(19) 0.81795(13) 0.0423 1.0000 Uani . . . . . .
P1 P 0.82800(7) 0.34448(4) 0.86798(3) 0.0183 1.0000 Uani . . . . . .
P2 P 1.04893(7) 0.16788(4) 0.87652(3) 0.0196 1.0000 Uani . . . . . .
P3 P 0.29996(7) 0.79093(4) 0.70395(3) 0.0204 1.0000 Uani . . . . . .
P4 P 0.52873(7) 0.61747(5) 0.70454(3) 0.0212 1.0000 Uani . . . . . .
S1 S 0.83966(7) 0.20870(4) 0.95228(3) 0.0235 1.0000 Uani . . . . . .
S2 S 0.75626(7) 0.15797(4) 0.83079(3) 0.0240 1.0000 Uani . . . . . .
S3 S 0.30315(7) 0.61010(4) 0.61968(3) 0.0230 1.0000 Uani . . . . . .
S4 S 0.24692(6) 0.62593(4) 0.73877(3) 0.0208 1.0000 Uani . . . . . .
Ru1 Ru 0.940048(19) 0.256961(12) 0.870908(10) 0.0177 1.0000 Uani . . . . . .
Ru2 Ru 0.418755(19) 0.706767(13) 0.704004(10) 0.0188 1.0000 Uani . . . . . .
C1 C 0.9906(3) 0.2623(2) 0.78875(16) 0.0270 1.0000 Uani . . . . . .
C2 C 1.0099(3) 0.2560(2) 0.73869(17) 0.0324 1.0000 Uani . . . . . .
C3 C 1.1495(8) 0.1778(5) 0.6272(4) 0.0812 1.0000 Uani . . . . . .
C4 C 0.8893(5) 0.2487(3) 0.5983(2) 0.0519 1.0000 Uani . . . . . .
C5 C 1.0496(10) 0.1182(5) 0.6314(4) 0.0848 1.0000 Uani . . . . . .
C6 C 0.9104(8) 0.1672(4) 0.5811(3) 0.0750 1.0000 Uani . . . . . .
C7 C 0.8565(9) 0.1084(4) 0.6660(3) 0.0931 1.0000 Uani . . . . . .
C8 C 1.0700(3) 0.33640(19) 0.90663(15) 0.0244 1.0000 Uani . . . . . .
C11 C 0.7336(3) 0.1461(2) 0.90045(16) 0.0262 1.0000 Uani . . . . . .
C12 C 0.5588(4) 0.0378(3) 0.8675(2) 0.0425 1.0000 Uani . . . . . .
C13 C 0.6197(4) 0.0912(3) 0.9738(2) 0.0473 1.0000 Uani . . . . . .
C14 C 0.4536(5) 0.0642(4) 0.8539(3) 0.0653 1.0000 Uani . . . . . .
C15 C 0.6691(5) 0.0339(3) 0.9932(2) 0.0553 1.0000 Uani . . . . . .
C21 C 0.7210(3) 0.33966(19) 0.92276(15) 0.0234 1.0000 Uani . . . . . .
C22 C 0.6036(3) 0.2992(2) 0.90668(16) 0.0305 1.0000 Uani . . . . . .
C23 C 0.5247(4) 0.2905(3) 0.9492(2) 0.0401 1.0000 Uani . . . . . .
C24 C 0.5619(4) 0.3218(3) 1.0075(2) 0.0422 1.0000 Uani . . . . . .
C25 C 0.6778(4) 0.3611(3) 1.02385(17) 0.0361 1.0000 Uani . . . . . .
C26 C 0.7579(3) 0.3693(2) 0.98146(16) 0.0288 1.0000 Uani . . . . . .
C31 C 0.9141(3) 0.44621(19) 0.88215(15) 0.0229 1.0000 Uani . . . . . .
C32 C 0.8857(3) 0.5050(2) 0.92118(16) 0.0285 1.0000 Uani . . . . . .
C33 C 0.9536(4) 0.5806(2) 0.92818(18) 0.0354 1.0000 Uani . . . . . .
C34 C 1.0495(4) 0.5983(2) 0.89560(18) 0.0349 1.0000 Uani . . . . . .
C35 C 1.0773(3) 0.5403(2) 0.85659(17) 0.0333 1.0000 Uani . . . . . .
C36 C 1.0106(3) 0.4643(2) 0.84979(16) 0.0270 1.0000 Uani . . . . . .
C41 C 0.7366(3) 0.33899(19) 0.80151(15) 0.0238 1.0000 Uani . . . . . .
C42 C 0.6674(3) 0.3893(2) 0.80429(16) 0.0278 1.0000 Uani . . . . . .
C43 C 0.5932(3) 0.3851(2) 0.75625(19) 0.0331 1.0000 Uani . . . . . .
C44 C 0.5897(4) 0.3317(3) 0.70479(19) 0.0397 1.0000 Uani . . . . . .
C45 C 0.6601(5) 0.2832(3) 0.70157(19) 0.0461 1.0000 Uani . . . . . .
C46 C 0.7332(4) 0.2860(2) 0.74960(17) 0.0328 1.0000 Uani . . . . . .
C51 C 1.1598(3) 0.1637(2) 0.82395(16) 0.0268 1.0000 Uani . . . . . .
C52 C 1.2462(3) 0.2315(2) 0.82492(18) 0.0324 1.0000 Uani . . . . . .
C53 C 1.3350(4) 0.2328(3) 0.7873(2) 0.0405 1.0000 Uani . . . . . .
C54 C 1.3365(4) 0.1670(3) 0.7483(2) 0.0474 1.0000 Uani . . . . . .
C55 C 1.2498(5) 0.0993(3) 0.7461(3) 0.0532 1.0000 Uani . . . . . .
C56 C 1.1622(4) 0.0974(2) 0.7842(2) 0.0399 1.0000 Uani . . . . . .
C61 C 0.9623(3) 0.06822(19) 0.87029(16) 0.0244 1.0000 Uani . . . . . .
C62 C 0.8936(3) 0.0281(2) 0.81854(16) 0.0280 1.0000 Uani . . . . . .
C63 C 0.8209(3) -0.0463(2) 0.81388(18) 0.0333 1.0000 Uani . . . . . .
C64 C 0.8165(4) -0.0809(2) 0.8612(2) 0.0362 1.0000 Uani . . . . . .
C65 C 0.8834(4) -0.0419(2) 0.91252(19) 0.0354 1.0000 Uani . . . . . .
C66 C 0.9563(3) 0.0325(2) 0.91768(16) 0.0289 1.0000 Uani . . . . . .
C71 C 1.1415(3) 0.18665(19) 0.94500(16) 0.0251 1.0000 Uani . . . . . .
C72 C 1.2278(3) 0.1485(2) 0.94768(18) 0.0320 1.0000 Uani . . . . . .
C73 C 1.2990(3) 0.1629(3) 0.9988(2) 0.0393 1.0000 Uani . . . . . .
C74 C 1.2854(4) 0.2146(3) 1.0483(2) 0.0413 1.0000 Uani . . . . . .
C75 C 1.2005(4) 0.2518(3) 1.04641(19) 0.0402 1.0000 Uani . . . . . .
C76 C 1.1282(3) 0.2377(2) 0.99527(17) 0.0316 1.0000 Uani . . . . . .
C101 C 0.5304(3) 0.7659(2) 0.65276(17) 0.0307 1.0000 Uani . . . . . .
C102 C 0.5836(4) 0.8009(3) 0.6195(2) 0.0469 1.0000 Uani . . . . . .
C103 C 0.7281(7) 0.7723(7) 0.5026(4) 0.0905 1.0000 Uani . . . . . .
C104 C 0.6355(6) 0.9520(4) 0.5367(3) 0.0707 1.0000 Uani . . . . . .
C105 C 0.6013(6) 0.7514(4) 0.4745(3) 0.0610 1.0000 Uani . . . . . .
C106 C 0.5876(5) 0.8846(3) 0.4845(2) 0.0510 1.0000 Uani . . . . . .
C107 C 0.4284(4) 0.7878(3) 0.5133(2) 0.0526 1.0000 Uani . . . . . .
C108 C 0.4986(3) 0.7676(2) 0.77372(16) 0.0267 1.0000 Uani . . . . . .
C111 C 0.2084(3) 0.57392(19) 0.66769(15) 0.0235 1.0000 Uani . . . . . .
C112 C 0.0932(4) 0.4676(3) 0.59105(18) 0.0400 1.0000 Uani . U . . . .
C113 C 0.0447(3) 0.4792(2) 0.69565(18) 0.0330 1.0000 Uani . . . . . .
C114 C 0.1552(8) 0.4129(5) 0.5761(3) 0.0830 1.0000 Uani . U . . . .
C115 C -0.0731(7) 0.4899(8) 0.6952(5) 0.1110 1.0000 Uani . . . . . .
C121 C 0.1638(3) 0.74814(18) 0.65634(15) 0.0234 1.0000 Uani . . . . . .
C122 C 0.1644(3) 0.7368(2) 0.59561(16) 0.0298 1.0000 Uani . . . . . .
C123 C 0.0618(4) 0.7005(2) 0.55940(17) 0.0385 1.0000 Uani . . . . . .
C124 C -0.0424(4) 0.6733(3) 0.5833(2) 0.0402 1.0000 Uani . . . . . .
C125 C -0.0438(3) 0.6815(2) 0.6430(2) 0.0375 1.0000 Uani . . . . . .
C126 C 0.0587(3) 0.7189(2) 0.67959(16) 0.0288 1.0000 Uani . . . . . .
C131 C 0.2452(3) 0.82571(19) 0.77473(15) 0.0245 1.0000 Uani . . . . . .
C132 C 0.2579(3) 0.7964(2) 0.82362(15) 0.0268 1.0000 Uani . . . . . .
C133 C 0.2087(4) 0.8202(2) 0.87498(16) 0.0340 1.0000 Uani . . . . . .
C134 C 0.1460(4) 0.8739(3) 0.87725(18) 0.0384 1.0000 Uani . . . . . .
C135 C 0.1336(4) 0.9041(2) 0.82898(19) 0.0373 1.0000 Uani . . . . . .
C136 C 0.1834(3) 0.8808(2) 0.77794(17) 0.0306 1.0000 Uani . . . . . .
C141 C 0.3693(3) 0.8830(2) 0.68436(16) 0.0290 1.0000 Uani . . . . . .
C142 C 0.3194(4) 0.9131(2) 0.6435(2) 0.0383 1.0000 Uani . . . . . .
C143 C 0.3788(5) 0.9837(3) 0.6316(2) 0.0482 1.0000 Uani . . . . . .
C144 C 0.4843(5) 1.0257(3) 0.6610(2) 0.0503 1.0000 Uani . . . . . .
C145 C 0.5340(5) 0.9972(3) 0.7020(2) 0.0538 1.0000 Uani . . . . . .
C146 C 0.4781(4) 0.9263(2) 0.7134(2) 0.0420 1.0000 Uani . . . . . .
C151 C 0.6705(3) 0.6536(2) 0.74784(15) 0.0265 1.0000 Uani . . . . . .
C152 C 0.7156(4) 0.6066(3) 0.77591(18) 0.0371 1.0000 Uani . . . . . .
C153 C 0.8283(4) 0.6334(3) 0.8038(2) 0.0458 1.0000 Uani . . . . . .
C154 C 0.8963(4) 0.7070(3) 0.80405(19) 0.0415 1.0000 Uani . . . . . .
C155 C 0.8528(3) 0.7542(3) 0.7762(2) 0.0394 1.0000 Uani . . . . . .
C156 C 0.7403(3) 0.7276(2) 0.74792(18) 0.0323 1.0000 Uani . . . . . .
C161 C 0.5764(3) 0.5689(2) 0.63663(16) 0.0285 1.0000 Uani . . . . . .
C162 C 0.5803(4) 0.5982(3) 0.58646(18) 0.0364 1.0000 Uani . . . . . .
C163 C 0.6254(4) 0.5639(3) 0.53679(19) 0.0474 1.0000 Uani . . . . . .
C164 C 0.6647(4) 0.5008(3) 0.5372(2) 0.0489 1.0000 Uani . . . . . .
C165 C 0.6626(5) 0.4719(3) 0.5874(2) 0.0496 1.0000 Uani . . . . . .
C166 C 0.6194(4) 0.5063(3) 0.63708(19) 0.0432 1.0000 Uani . . . . . .
C171 C 0.4481(3) 0.5386(2) 0.7361(2) 0.0332 1.0000 Uani . . . . . .
C172 C 0.3779(4) 0.4705(3) 0.7002(3) 0.0489 1.0000 Uani . . . . . .
C173 C 0.3027(4) 0.4154(3) 0.7256(5) 0.0806 1.0000 Uani . . . . . .
C174 C 0.2980(6) 0.4275(5) 0.7848(6) 0.0907 1.0000 Uani . . . . . .
C175 C 0.3666(7) 0.4935(5) 0.8201(4) 0.0785 1.0000 Uani . . . . . .
C176 C 0.4425(5) 0.5500(3) 0.7968(2) 0.0505 1.0000 Uani . . . . . .
C201 C 0.9859(5) -0.1306(3) 0.6177(3) 0.0531 1.0000 Uani . . . . . .
H51 H 1.0604 0.0984 0.6655 0.1018 1.0000 Uiso . . . . . .
H52 H 1.0369 0.0771 0.5964 0.1021 1.0000 Uiso . . . . . .
H61 H 0.9705 0.1667 0.5540 0.0899 1.0000 Uiso . . . . . .
H62 H 0.8382 0.1285 0.5634 0.0903 1.0000 Uiso . . . . . .
H71 H 0.8573 0.0554 0.6566 0.1389 1.0000 Uiso . . . . . .
H72 H 0.8714 0.1277 0.7076 0.1389 1.0000 Uiso . . . . . .
H73 H 0.7804 0.1113 0.6535 0.1391 1.0000 Uiso . . . . . .
H121 H 0.5322 -0.0095 0.8809 0.0510 1.0000 Uiso . . . . . .
H122 H 0.5988 0.0292 0.8321 0.0505 1.0000 Uiso . . . . . .
H131 H 0.6567 0.1426 0.9975 0.0571 1.0000 Uiso . . . . . .
H132 H 0.5357 0.0777 0.9766 0.0575 1.0000 Uiso . . . . . .
H141 H 0.4033 0.0262 0.8228 0.0980 1.0000 Uiso . . . . . .
H142 H 0.4111 0.0710 0.8878 0.0979 1.0000 Uiso . . . . . .
H143 H 0.4783 0.1121 0.8415 0.0981 1.0000 Uiso . . . . . .
H151 H 0.6576 0.0345 1.0340 0.0828 1.0000 Uiso . . . . . .
H152 H 0.7516 0.0458 0.9884 0.0828 1.0000 Uiso . . . . . .
H153 H 0.6312 -0.0164 0.9699 0.0827 1.0000 Uiso . . . . . .
H221 H 0.5778 0.2778 0.8674 0.0371 1.0000 Uiso . . . . . .
H231 H 0.4462 0.2639 0.9383 0.0481 1.0000 Uiso . . . . . .
H241 H 0.5091 0.3170 1.0360 0.0511 1.0000 Uiso . . . . . .
H251 H 0.7029 0.3823 1.0635 0.0427 1.0000 Uiso . . . . . .
H261 H 0.8371 0.3948 0.9926 0.0349 1.0000 Uiso . . . . . .
H321 H 0.8216 0.4932 0.9435 0.0341 1.0000 Uiso . . . . . .
H331 H 0.9347 0.6194 0.9550 0.0417 1.0000 Uiso . . . . . .
H341 H 1.0960 0.6490 0.9004 0.0421 1.0000 Uiso . . . . . .
H351 H 1.1410 0.5522 0.8342 0.0399 1.0000 Uiso . . . . . .
H361 H 1.0309 0.4261 0.8233 0.0323 1.0000 Uiso . . . . . .
H421 H 0.6710 0.4258 0.8384 0.0333 1.0000 Uiso . . . . . .
H431 H 0.5466 0.4186 0.7589 0.0400 1.0000 Uiso . . . . . .
H441 H 0.5384 0.3285 0.6725 0.0481 1.0000 Uiso . . . . . .
H451 H 0.6587 0.2478 0.6667 0.0550 1.0000 Uiso . . . . . .
H461 H 0.7803 0.2527 0.7470 0.0389 1.0000 Uiso . . . . . .
H521 H 1.2462 0.2766 0.8514 0.0392 1.0000 Uiso . . . . . .
H531 H 1.3933 0.2787 0.7891 0.0484 1.0000 Uiso . . . . . .
H541 H 1.3961 0.1676 0.7229 0.0567 1.0000 Uiso . . . . . .
H551 H 1.2497 0.0549 0.7191 0.0639 1.0000 Uiso . . . . . .
H561 H 1.1043 0.0515 0.7834 0.0479 1.0000 Uiso . . . . . .
H621 H 0.8973 0.0504 0.7863 0.0341 1.0000 Uiso . . . . . .
H631 H 0.7753 -0.0724 0.7792 0.0399 1.0000 Uiso . . . . . .
H641 H 0.7684 -0.1307 0.8581 0.0429 1.0000 Uiso . . . . . .
H651 H 0.8804 -0.0651 0.9445 0.0421 1.0000 Uiso . . . . . .
H661 H 1.0016 0.0584 0.9530 0.0350 1.0000 Uiso . . . . . .
H721 H 1.2372 0.1137 0.9147 0.0380 1.0000 Uiso . . . . . .
H731 H 1.3563 0.1373 0.9998 0.0469 1.0000 Uiso . . . . . .
H741 H 1.3334 0.2239 1.0827 0.0498 1.0000 Uiso . . . . . .
H751 H 1.1913 0.2867 1.0792 0.0480 1.0000 Uiso . . . . . .
H761 H 1.0703 0.2630 0.9949 0.0378 1.0000 Uiso . . . . . .
H1051 H 0.6017 0.7522 0.4330 0.0730 1.0000 Uiso . . . . . .
H1052 H 0.5558 0.7014 0.4789 0.0730 1.0000 Uiso . . . . . .
H1061 H 0.6452 0.8828 0.4563 0.0610 1.0000 Uiso . . . . . .
H1062 H 0.5174 0.8903 0.4655 0.0611 1.0000 Uiso . . . . . .
H1071 H 0.3870 0.7743 0.4753 0.0789 1.0000 Uiso . . . . . .
H1072 H 0.4070 0.8297 0.5377 0.0787 1.0000 Uiso . . . . . .
H1073 H 0.4119 0.7443 0.5314 0.0790 1.0000 Uiso . . . . . .
H1121 H 0.0095 0.4407 0.5842 0.0482 1.0000 Uiso . . . . . .
H1122 H 0.1158 0.5043 0.5667 0.0498 1.0000 Uiso . . . . . .
H1131 H 0.0854 0.5035 0.7343 0.0402 1.0000 Uiso . . . . . .
H1132 H 0.0369 0.4243 0.6879 0.0404 1.0000 Uiso . . . . . .
H1141 H 0.1214 0.3776 0.5398 0.1237 1.0000 Uiso . . . . . .
H1142 H 0.1523 0.3847 0.6065 0.1238 1.0000 Uiso . . . . . .
H1143 H 0.2355 0.4382 0.5721 0.1239 1.0000 Uiso . . . . . .
H1151 H -0.1117 0.4735 0.7277 0.1658 1.0000 Uiso . . . . . .
H1152 H -0.0671 0.5435 0.6982 0.1659 1.0000 Uiso . . . . . .
H1153 H -0.1181 0.4605 0.6593 0.1660 1.0000 Uiso . . . . . .
H1221 H 0.2337 0.7545 0.5791 0.0360 1.0000 Uiso . . . . . .
H1231 H 0.0632 0.6945 0.5188 0.0457 1.0000 Uiso . . . . . .
H1241 H -0.1122 0.6493 0.5591 0.0482 1.0000 Uiso . . . . . .
H1251 H -0.1143 0.6618 0.6590 0.0449 1.0000 Uiso . . . . . .
H1261 H 0.0571 0.7241 0.7199 0.0353 1.0000 Uiso . . . . . .
H1321 H 0.3000 0.7602 0.8225 0.0322 1.0000 Uiso . . . . . .
H1331 H 0.2176 0.7996 0.9075 0.0408 1.0000 Uiso . . . . . .
H1341 H 0.1107 0.8891 0.9110 0.0460 1.0000 Uiso . . . . . .
H1351 H 0.0918 0.9401 0.8308 0.0450 1.0000 Uiso . . . . . .
H1361 H 0.1765 0.9022 0.7457 0.0371 1.0000 Uiso . . . . . .
H1421 H 0.2458 0.8864 0.6239 0.0461 1.0000 Uiso . . . . . .
H1431 H 0.3460 1.0022 0.6031 0.0581 1.0000 Uiso . . . . . .
H1441 H 0.5215 1.0735 0.6533 0.0599 1.0000 Uiso . . . . . .
H1451 H 0.6063 1.0257 0.7223 0.0642 1.0000 Uiso . . . . . .
H1461 H 0.5131 0.9073 0.7406 0.0497 1.0000 Uiso . . . . . .
H1521 H 0.6702 0.5565 0.7757 0.0436 1.0000 Uiso . . . . . .
H1531 H 0.8581 0.6012 0.8218 0.0552 1.0000 Uiso . . . . . .
H1541 H 0.9715 0.7248 0.8232 0.0500 1.0000 Uiso . . . . . .
H1551 H 0.8984 0.8036 0.7766 0.0470 1.0000 Uiso . . . . . .
H1561 H 0.7108 0.7590 0.7289 0.0390 1.0000 Uiso . . . . . .
H1621 H 0.5536 0.6412 0.5860 0.0443 1.0000 Uiso . . . . . .
H1631 H 0.6282 0.5835 0.5032 0.0568 1.0000 Uiso . . . . . .
H1641 H 0.6938 0.4782 0.5039 0.0593 1.0000 Uiso . . . . . .
H1651 H 0.6901 0.4296 0.5880 0.0592 1.0000 Uiso . . . . . .
H1661 H 0.6197 0.4874 0.6708 0.0519 1.0000 Uiso . . . . . .
H1721 H 0.3809 0.4619 0.6599 0.0586 1.0000 Uiso . . . . . .
H1731 H 0.2554 0.3704 0.7015 0.0969 1.0000 Uiso . . . . . .
H1741 H 0.2476 0.3908 0.8012 0.1088 1.0000 Uiso . . . . . .
H1751 H 0.3625 0.5011 0.8607 0.0941 1.0000 Uiso . . . . . .
H1761 H 0.4881 0.5950 0.8217 0.0612 1.0000 Uiso . . . . . .
H2011 H 1.0372 -0.1595 0.6283 0.0636 1.0000 Uiso . . . . . .
H2012 H 0.9133 -0.1654 0.5982 0.0635 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.235(14)
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
B1 . N1 . 1.665(6) yes
B1 . O1 . 1.465(7) yes
B1 . O2 . 1.482(7) yes
B1 . C2 . 1.540(6) yes
B2 . N3 . 1.666(7) yes
B2 . O11 . 1.438(10) yes
B2 . O12 . 1.487(11) yes
B2 . C102 . 1.550(7) yes
Cl201 . C201 . 1.755(6) yes
Cl202 . C201 . 1.755(7) yes
N1 . C5 . 1.541(11) yes
N1 . C6 . 1.445(8) yes
N1 . C7 . 1.430(8) yes
N2 . C11 . 1.331(5) yes
N2 . C12 . 1.470(6) yes
N2 . C13 . 1.453(6) yes
N3 . C105 . 1.478(8) yes
N3 . C106 . 1.487(7) yes
N3 . C107 . 1.483(6) yes
N4 . C111 . 1.323(5) yes
N4 . C112 . 1.478(5) yes
N4 . C113 . 1.470(5) yes
O1 . C3 . 1.313(10) yes
O2 . C4 . 1.255(7) yes
O3 . C3 . 1.214(10) yes
O4 . C4 . 1.213(8) yes
O8 . C8 . 1.147(5) yes
O11 . C103 . 1.316(14) yes
O12 . C104 . 1.328(9) yes
O13 . C103 . 1.195(10) yes
O14 . C104 . 1.221(10) yes
O18 . C108 . 1.144(5) yes
P1 . Ru1 . 2.3685(7) yes
P1 . C21 . 1.828(3) yes
P1 . C31 . 1.840(3) yes
P1 . C41 . 1.845(3) yes
P2 . Ru1 . 2.3757(7) yes
P2 . C51 . 1.833(4) yes
P2 . C61 . 1.827(3) yes
P2 . C71 . 1.838(4) yes
P3 . Ru2 . 2.3687(8) yes
P3 . C121 . 1.828(3) yes
P3 . C131 . 1.852(3) yes
P3 . C141 . 1.837(4) yes
P4 . Ru2 . 2.3698(8) yes
P4 . C151 . 1.828(4) yes
P4 . C161 . 1.842(4) yes
P4 . C171 . 1.823(4) yes
S1 . Ru1 . 2.4688(8) yes
S1 . C11 . 1.720(4) yes
S2 . Ru1 . 2.4566(8) yes
S2 . C11 . 1.709(4) yes
S3 . Ru2 . 2.4631(8) yes
S3 . C111 . 1.717(3) yes
S4 . Ru2 . 2.4511(7) yes
S4 . C111 . 1.724(3) yes
Ru1 . C1 . 2.044(4) yes
Ru1 . C8 . 1.857(4) yes
Ru2 . C101 . 2.058(4) yes
Ru2 . C108 . 1.850(4) yes
C1 . C2 . 1.189(6) yes
C3 . C5 . 1.407(15) yes
C4 . C6 . 1.568(10) yes
C5 . H51 . 0.965 no
C5 . H52 . 0.973 no
C6 . H61 . 0.968 no
C6 . H62 . 0.973 no
C7 . H71 . 0.962 no
C7 . H72 . 0.960 no
C7 . H73 . 0.962 no
C12 . C14 . 1.510(9) yes
C12 . H121 . 0.966 no
C12 . H122 . 0.972 no
C13 . C15 . 1.481(9) yes
C13 . H131 . 0.974 no
C13 . H132 . 0.969 no
C14 . H141 . 0.960 no
C14 . H142 . 0.958 no
C14 . H143 . 0.960 no
C15 . H151 . 0.967 no
C15 . H152 . 0.961 no
C15 . H153 . 0.959 no
C21 . C22 . 1.394(5) yes
C21 . C26 . 1.383(5) yes
C22 . C23 . 1.390(6) yes
C22 . H221 . 0.931 no
C23 . C24 . 1.379(7) yes
C23 . H231 . 0.931 no
C24 . C25 . 1.374(7) yes
C24 . H241 . 0.929 no
C25 . C26 . 1.396(6) yes
C25 . H251 . 0.937 no
C26 . H261 . 0.934 no
C31 . C32 . 1.392(5) yes
C31 . C36 . 1.395(5) yes
C32 . C33 . 1.387(6) yes
C32 . H321 . 0.937 no
C33 . C34 . 1.392(7) yes
C33 . H331 . 0.932 no
C34 . C35 . 1.377(7) yes
C34 . H341 . 0.933 no
C35 . C36 . 1.389(5) yes
C35 . H351 . 0.935 no
C36 . H361 . 0.928 no
C41 . C42 . 1.394(5) yes
C41 . C46 . 1.388(5) yes
C42 . C43 . 1.388(5) yes
C42 . H421 . 0.925 no
C43 . C44 . 1.385(7) yes
C43 . H431 . 0.930 no
C44 . C45 . 1.376(7) yes
C44 . H441 . 0.942 no
C45 . C46 . 1.388(6) yes
C45 . H451 . 0.932 no
C46 . H461 . 0.932 no
C51 . C52 . 1.385(5) yes
C51 . C56 . 1.386(6) yes
C52 . C53 . 1.391(6) yes
C52 . H521 . 0.932 no
C53 . C54 . 1.368(8) yes
C53 . H531 . 0.933 no
C54 . C55 . 1.381(8) yes
C54 . H541 . 0.936 no
C55 . C56 . 1.387(6) yes
C55 . H551 . 0.927 no
C56 . H561 . 0.934 no
C61 . C62 . 1.393(5) yes
C61 . C66 . 1.398(5) yes
C62 . C63 . 1.393(6) yes
C62 . H621 . 0.930 no
C63 . C64 . 1.385(6) yes
C63 . H631 . 0.928 no
C64 . C65 . 1.373(7) yes
C64 . H641 . 0.931 no
C65 . C66 . 1.393(6) yes
C65 . H651 . 0.934 no
C66 . H661 . 0.938 no
C71 . C72 . 1.400(5) yes
C71 . C76 . 1.392(6) yes
C72 . C73 . 1.385(6) yes
C72 . H721 . 0.930 no
C73 . C74 . 1.385(8) yes
C73 . H731 . 0.932 no
C74 . C75 . 1.372(7) yes
C74 . H741 . 0.934 no
C75 . C76 . 1.393(6) yes
C75 . H751 . 0.926 no
C76 . H761 . 0.932 no
C101 . C102 . 1.199(6) yes
C103 . C105 . 1.544(12) yes
C104 . C106 . 1.526(9) yes
C105 . H1051 . 0.975 no
C105 . H1052 . 0.964 no
C106 . H1061 . 0.966 no
C106 . H1062 . 0.976 no
C107 . H1071 . 0.957 no
C107 . H1072 . 0.961 no
C107 . H1073 . 0.961 no
C112 . C114 . 1.399(11) yes
C112 . H1121 . 0.977 no
C112 . H1122 . 0.963 no
C113 . C115 . 1.467(8) yes
C113 . H1131 . 0.975 no
C113 . H1132 . 0.973 no
C114 . H1141 . 0.960 no
C114 . H1142 . 0.962 no
C114 . H1143 . 0.960 no
C115 . H1151 . 0.959 no
C115 . H1152 . 0.962 no
C115 . H1153 . 0.959 no
C121 . C122 . 1.395(5) yes
C121 . C126 . 1.394(5) yes
C122 . C123 . 1.389(6) yes
C122 . H1221 . 0.927 no
C123 . C124 . 1.384(7) yes
C123 . H1231 . 0.935 no
C124 . C125 . 1.375(7) yes
C124 . H1241 . 0.938 no
C125 . C126 . 1.395(6) yes
C125 . H1251 . 0.941 no
C126 . H1261 . 0.931 no
C131 . C132 . 1.386(5) yes
C131 . C136 . 1.400(5) yes
C132 . C133 . 1.394(5) yes
C132 . H1321 . 0.934 no
C133 . C134 . 1.388(7) yes
C133 . H1331 . 0.934 no
C134 . C135 . 1.381(7) yes
C134 . H1341 . 0.932 no
C135 . C136 . 1.389(6) yes
C135 . H1351 . 0.928 no
C136 . H1361 . 0.933 no
C141 . C142 . 1.394(6) yes
C141 . C146 . 1.395(6) yes
C142 . C143 . 1.395(6) yes
C142 . H1421 . 0.934 no
C143 . C144 . 1.365(9) yes
C143 . H1431 . 0.932 no
C144 . C145 . 1.379(9) yes
C144 . H1441 . 0.931 no
C145 . C146 . 1.383(7) yes
C145 . H1451 . 0.935 no
C146 . H1461 . 0.928 no
C151 . C152 . 1.396(6) yes
C151 . C156 . 1.396(6) yes
C152 . C153 . 1.389(6) yes
C152 . H1521 . 0.937 no
C153 . C154 . 1.381(8) yes
C153 . H1531 . 0.933 no
C154 . C155 . 1.384(7) yes
C154 . H1541 . 0.931 no
C155 . C156 . 1.391(6) yes
C155 . H1551 . 0.926 no
C156 . H1561 . 0.931 no
C161 . C162 . 1.389(6) yes
C161 . C166 . 1.389(6) yes
C162 . C163 . 1.399(6) yes
C162 . H1621 . 0.935 no
C163 . C164 . 1.370(8) yes
C163 . H1631 . 0.930 no
C164 . C165 . 1.389(9) yes
C164 . H1641 . 0.927 no
C165 . C166 . 1.386(7) yes
C165 . H1651 . 0.928 no
C166 . H1661 . 0.928 no
C171 . C172 . 1.396(7) yes
C171 . C176 . 1.398(7) yes
C172 . C173 . 1.405(9) yes
C172 . H1721 . 0.928 no
C173 . C174 . 1.365(16) yes
C173 . H1731 . 0.930 no
C174 . C175 . 1.360(16) yes
C174 . H1741 . 0.931 no
C175 . C176 . 1.399(9) yes
C175 . H1751 . 0.936 no
C176 . H1761 . 0.931 no
C201 . H2011 . 0.972 no
C201 . H2012 . 0.962 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . B1 . O1 . 100.6(4) yes
N1 . B1 . O2 . 99.2(4) yes
O1 . B1 . O2 . 110.6(4) yes
N1 . B1 . C2 . 114.6(3) yes
O1 . B1 . C2 . 116.3(4) yes
O2 . B1 . C2 . 113.6(4) yes
N3 . B2 . O11 . 99.8(5) yes
N3 . B2 . O12 . 101.6(5) yes
O11 . B2 . O12 . 107.4(5) yes
N3 . B2 . C102 . 114.0(4) yes
O11 . B2 . C102 . 115.8(6) yes
O12 . B2 . C102 . 116.1(6) yes
B1 . N1 . C5 . 96.8(5) yes
B1 . N1 . C6 . 100.6(4) yes
C5 . N1 . C6 . 111.6(5) yes
B1 . N1 . C7 . 117.1(4) yes
C5 . N1 . C7 . 109.5(6) yes
C6 . N1 . C7 . 118.9(6) yes
C11 . N2 . C12 . 121.2(3) yes
C11 . N2 . C13 . 121.7(3) yes
C12 . N2 . C13 . 117.1(3) yes
B2 . N3 . C105 . 103.1(5) yes
B2 . N3 . C106 . 101.7(4) yes
C105 . N3 . C106 . 113.4(4) yes
B2 . N3 . C107 . 114.2(4) yes
C105 . N3 . C107 . 113.0(4) yes
C106 . N3 . C107 . 110.8(4) yes
C111 . N4 . C112 . 120.7(3) yes
C111 . N4 . C113 . 122.2(3) yes
C112 . N4 . C113 . 116.8(3) yes
B1 . O1 . C3 . 114.2(6) yes
B1 . O2 . C4 . 116.8(4) yes
B2 . O11 . C103 . 113.5(5) yes
B2 . O12 . C104 . 113.7(5) yes
Ru1 . P1 . C21 . 111.69(10) yes
Ru1 . P1 . C31 . 114.69(11) yes
C21 . P1 . C31 . 105.27(16) yes
Ru1 . P1 . C41 . 121.63(12) yes
C21 . P1 . C41 . 101.71(15) yes
C31 . P1 . C41 . 99.82(15) yes
Ru1 . P2 . C51 . 116.00(11) yes
Ru1 . P2 . C61 . 115.70(11) yes
C51 . P2 . C61 . 105.52(16) yes
Ru1 . P2 . C71 . 115.94(12) yes
C51 . P2 . C71 . 99.53(16) yes
C61 . P2 . C71 . 101.97(16) yes
Ru2 . P3 . C121 . 113.86(11) yes
Ru2 . P3 . C131 . 116.68(12) yes
C121 . P3 . C131 . 101.83(15) yes
Ru2 . P3 . C141 . 116.22(12) yes
C121 . P3 . C141 . 106.05(16) yes
C131 . P3 . C141 . 100.30(16) yes
Ru2 . P4 . C151 . 116.58(12) yes
Ru2 . P4 . C161 . 121.67(12) yes
C151 . P4 . C161 . 98.40(15) yes
Ru2 . P4 . C171 . 110.11(11) yes
C151 . P4 . C171 . 104.02(18) yes
C161 . P4 . C171 . 103.93(19) yes
Ru1 . S1 . C11 . 87.33(12) yes
Ru1 . S2 . C11 . 87.97(12) yes
Ru2 . S3 . C111 . 88.05(12) yes
Ru2 . S4 . C111 . 88.30(11) yes
S1 . Ru1 . S2 . 71.17(3) yes
S1 . Ru1 . P2 . 84.44(3) yes
S2 . Ru1 . P2 . 94.90(3) yes
S1 . Ru1 . P1 . 93.63(3) yes
S2 . Ru1 . P1 . 84.48(3) yes
P2 . Ru1 . P1 . 178.06(3) yes
S1 . Ru1 . C1 . 161.16(10) yes
S2 . Ru1 . C1 . 91.47(10) yes
P2 . Ru1 . C1 . 89.99(10) yes
P1 . Ru1 . C1 . 91.86(10) yes
S1 . Ru1 . C8 . 105.00(11) yes
S2 . Ru1 . C8 . 174.16(10) yes
P2 . Ru1 . C8 . 89.04(10) yes
P1 . Ru1 . C8 . 91.44(10) yes
C1 . Ru1 . C8 . 92.85(14) yes
S3 . Ru2 . S4 . 71.18(3) yes
S3 . Ru2 . P4 . 84.59(3) yes
S4 . Ru2 . P4 . 93.17(3) yes
S3 . Ru2 . P3 . 93.78(3) yes
S4 . Ru2 . P3 . 83.93(3) yes
P4 . Ru2 . P3 . 177.01(3) yes
S3 . Ru2 . C101 . 93.77(11) yes
S4 . Ru2 . C101 . 163.11(11) yes
P4 . Ru2 . C101 . 92.97(11) yes
P3 . Ru2 . C101 . 89.64(11) yes
S3 . Ru2 . C108 . 171.16(11) yes
S4 . Ru2 . C108 . 101.55(11) yes
P4 . Ru2 . C108 . 90.93(11) yes
P3 . Ru2 . C108 . 90.35(11) yes
C101 . Ru2 . C108 . 94.07(15) yes
Ru1 . C1 . C2 . 171.3(3) yes
B1 . C2 . C1 . 172.3(4) yes
O1 . C3 . O3 . 123.7(10) yes
O1 . C3 . C5 . 110.0(6) yes
O3 . C3 . C5 . 124.9(8) yes
O2 . C4 . O4 . 126.0(6) yes
O2 . C4 . C6 . 106.4(5) yes
O4 . C4 . C6 . 126.4(6) yes
N1 . C5 . C3 . 107.5(6) yes
N1 . C5 . H51 . 110.3 no
C3 . C5 . H51 . 110.0 no
N1 . C5 . H52 . 110.0 no
C3 . C5 . H52 . 109.4 no
H51 . C5 . H52 . 109.6 no
C4 . C6 . N1 . 104.3(4) yes
C4 . C6 . H61 . 111.4 no
N1 . C6 . H61 . 111.9 no
C4 . C6 . H62 . 110.6 no
N1 . C6 . H62 . 109.3 no
H61 . C6 . H62 . 109.1 no
N1 . C7 . H71 . 109.1 no
N1 . C7 . H72 . 110.5 no
H71 . C7 . H72 . 109.1 no
N1 . C7 . H73 . 109.8 no
H71 . C7 . H73 . 108.8 no
H72 . C7 . H73 . 109.4 no
O8 . C8 . Ru1 . 178.8(3) yes
S1 . C11 . S2 . 113.4(2) yes
S1 . C11 . N2 . 123.1(3) yes
S2 . C11 . N2 . 123.4(3) yes
N2 . C12 . C14 . 112.4(4) yes
N2 . C12 . H121 . 107.9 no
C14 . C12 . H121 . 108.7 no
N2 . C12 . H122 . 108.8 no
C14 . C12 . H122 . 108.8 no
H121 . C12 . H122 . 110.2 no
N2 . C13 . C15 . 111.1(4) yes
N2 . C13 . H131 . 106.5 no
C15 . C13 . H131 . 110.5 no
N2 . C13 . H132 . 108.5 no
C15 . C13 . H132 . 110.0 no
H131 . C13 . H132 . 110.2 no
C12 . C14 . H141 . 109.2 no
C12 . C14 . H142 . 110.2 no
H141 . C14 . H142 . 109.3 no
C12 . C14 . H143 . 110.1 no
H141 . C14 . H143 . 108.9 no
H142 . C14 . H143 . 109.2 no
C13 . C15 . H151 . 110.3 no
C13 . C15 . H152 . 109.8 no
H151 . C15 . H152 . 109.0 no
C13 . C15 . H153 . 109.5 no
H151 . C15 . H153 . 109.4 no
H152 . C15 . H153 . 108.7 no
P1 . C21 . C22 . 120.5(3) yes
P1 . C21 . C26 . 120.1(3) yes
C22 . C21 . C26 . 119.1(3) yes
C21 . C22 . C23 . 120.1(4) yes
C21 . C22 . H221 . 120.2 no
C23 . C22 . H221 . 119.7 no
C22 . C23 . C24 . 120.3(4) yes
C22 . C23 . H231 . 119.9 no
C24 . C23 . H231 . 119.8 no
C23 . C24 . C25 . 120.0(4) yes
C23 . C24 . H241 . 120.5 no
C25 . C24 . H241 . 119.5 no
C24 . C25 . C26 . 120.1(4) yes
C24 . C25 . H251 . 119.9 no
C26 . C25 . H251 . 120.0 no
C25 . C26 . C21 . 120.4(3) yes
C25 . C26 . H261 . 120.2 no
C21 . C26 . H261 . 119.5 no
P1 . C31 . C32 . 123.8(3) yes
P1 . C31 . C36 . 116.8(3) yes
C32 . C31 . C36 . 119.3(3) yes
C31 . C32 . C33 . 120.2(4) yes
C31 . C32 . H321 . 119.8 no
C33 . C32 . H321 . 119.9 no
C32 . C33 . C34 . 120.2(4) yes
C32 . C33 . H331 . 119.5 no
C34 . C33 . H331 . 120.3 no
C33 . C34 . C35 . 119.7(3) yes
C33 . C34 . H341 . 120.6 no
C35 . C34 . H341 . 119.7 no
C34 . C35 . C36 . 120.5(4) yes
C34 . C35 . H351 . 119.8 no
C36 . C35 . H351 . 119.7 no
C31 . C36 . C35 . 120.0(3) yes
C31 . C36 . H361 . 120.8 no
C35 . C36 . H361 . 119.2 no
P1 . C41 . C42 . 118.3(3) yes
P1 . C41 . C46 . 122.4(3) yes
C42 . C41 . C46 . 119.3(3) yes
C41 . C42 . C43 . 120.5(4) yes
C41 . C42 . H421 . 119.7 no
C43 . C42 . H421 . 119.8 no
C42 . C43 . C44 . 119.8(4) yes
C42 . C43 . H431 . 119.6 no
C44 . C43 . H431 . 120.6 no
C43 . C44 . C45 . 119.8(4) yes
C43 . C44 . H441 . 119.6 no
C45 . C44 . H441 . 120.6 no
C44 . C45 . C46 . 120.9(4) yes
C44 . C45 . H451 . 119.7 no
C46 . C45 . H451 . 119.4 no
C41 . C46 . C45 . 119.7(4) yes
C41 . C46 . H461 . 120.1 no
C45 . C46 . H461 . 120.2 no
P2 . C51 . C52 . 117.0(3) yes
P2 . C51 . C56 . 124.1(3) yes
C52 . C51 . C56 . 118.9(3) yes
C51 . C52 . C53 . 120.5(4) yes
C51 . C52 . H521 . 120.2 no
C53 . C52 . H521 . 119.2 no
C52 . C53 . C54 . 120.1(4) yes
C52 . C53 . H531 . 119.4 no
C54 . C53 . H531 . 120.5 no
C53 . C54 . C55 . 120.1(4) yes
C53 . C54 . H541 . 120.3 no
C55 . C54 . H541 . 119.6 no
C54 . C55 . C56 . 120.1(4) yes
C54 . C55 . H551 . 120.3 no
C56 . C55 . H551 . 119.6 no
C55 . C56 . C51 . 120.3(4) yes
C55 . C56 . H561 . 120.4 no
C51 . C56 . H561 . 119.3 no
P2 . C61 . C62 . 119.6(3) yes
P2 . C61 . C66 . 121.7(3) yes
C62 . C61 . C66 . 118.5(3) yes
C61 . C62 . C63 . 120.8(3) yes
C61 . C62 . H621 . 120.0 no
C63 . C62 . H621 . 119.2 no
C62 . C63 . C64 . 119.8(4) yes
C62 . C63 . H631 . 120.0 no
C64 . C63 . H631 . 120.1 no
C63 . C64 . C65 . 119.9(3) yes
C63 . C64 . H641 . 120.0 no
C65 . C64 . H641 . 120.0 no
C64 . C65 . C66 . 120.7(4) yes
C64 . C65 . H651 . 120.0 no
C66 . C65 . H651 . 119.3 no
C61 . C66 . C65 . 120.1(3) yes
C61 . C66 . H661 . 120.1 no
C65 . C66 . H661 . 119.8 no
P2 . C71 . C72 . 119.9(3) yes
P2 . C71 . C76 . 121.9(3) yes
C72 . C71 . C76 . 118.2(3) yes
C71 . C72 . C73 . 120.4(4) yes
C71 . C72 . H721 . 119.3 no
C73 . C72 . H721 . 120.3 no
C72 . C73 . C74 . 120.7(4) yes
C72 . C73 . H731 . 119.3 no
C74 . C73 . H731 . 120.0 no
C73 . C74 . C75 . 119.5(4) yes
C73 . C74 . H741 . 120.3 no
C75 . C74 . H741 . 120.1 no
C74 . C75 . C76 . 120.3(4) yes
C74 . C75 . H751 . 120.0 no
C76 . C75 . H751 . 119.6 no
C75 . C76 . C71 . 120.9(4) yes
C75 . C76 . H761 . 119.2 no
C71 . C76 . H761 . 119.9 no
Ru2 . C101 . C102 . 172.2(4) yes
B2 . C102 . C101 . 172.9(5) yes
O11 . C103 . O13 . 124.4(10) yes
O11 . C103 . C105 . 111.4(6) yes
O13 . C103 . C105 . 124.2(11) yes
O12 . C104 . O14 . 126.4(6) yes
O12 . C104 . C106 . 109.9(6) yes
O14 . C104 . C106 . 123.6(6) yes
C103 . C105 . N3 . 102.7(6) yes
C103 . C105 . H1051 . 110.2 no
N3 . C105 . H1051 . 111.3 no
C103 . C105 . H1052 . 111.7 no
N3 . C105 . H1052 . 111.5 no
H1051 . C105 . H1052 . 109.4 no
C104 . C106 . N3 . 107.3(4) yes
C104 . C106 . H1061 . 110.6 no
N3 . C106 . H1061 . 111.2 no
C104 . C106 . H1062 . 109.6 no
N3 . C106 . H1062 . 109.3 no
H1061 . C106 . H1062 . 108.8 no
N3 . C107 . H1071 . 109.3 no
N3 . C107 . H1072 . 108.0 no
H1071 . C107 . H1072 . 110.2 no
N3 . C107 . H1073 . 108.8 no
H1071 . C107 . H1073 . 110.7 no
H1072 . C107 . H1073 . 109.8 no
O18 . C108 . Ru2 . 177.2(3) yes
S4 . C111 . S3 . 112.42(19) yes
S4 . C111 . N4 . 123.5(3) yes
S3 . C111 . N4 . 124.0(3) yes
N4 . C112 . C114 . 114.9(5) yes
N4 . C112 . H1121 . 108.4 no
C114 . C112 . H1121 . 108.0 no
N4 . C112 . H1122 . 106.5 no
C114 . C112 . H1122 . 107.6 no
H1121 . C112 . H1122 . 111.5 no
N4 . C113 . C115 . 114.5(4) yes
N4 . C113 . H1131 . 107.8 no
C115 . C113 . H1131 . 108.7 no
N4 . C113 . H1132 . 108.2 no
C115 . C113 . H1132 . 108.5 no
H1131 . C113 . H1132 . 109.0 no
C112 . C114 . H1141 . 110.5 no
C112 . C114 . H1142 . 109.3 no
H1141 . C114 . H1142 . 109.1 no
C112 . C114 . H1143 . 109.9 no
H1141 . C114 . H1143 . 109.0 no
H1142 . C114 . H1143 . 109.0 no
C113 . C115 . H1151 . 109.9 no
C113 . C115 . H1152 . 109.4 no
H1151 . C115 . H1152 . 109.4 no
C113 . C115 . H1153 . 109.7 no
H1151 . C115 . H1153 . 109.5 no
H1152 . C115 . H1153 . 109.0 no
P3 . C121 . C122 . 121.0(3) yes
P3 . C121 . C126 . 120.5(3) yes
C122 . C121 . C126 . 118.2(3) yes
C121 . C122 . C123 . 120.9(4) yes
C121 . C122 . H1221 . 119.8 no
C123 . C122 . H1221 . 119.3 no
C122 . C123 . C124 . 120.1(4) yes
C122 . C123 . H1231 . 119.9 no
C124 . C123 . H1231 . 120.0 no
C123 . C124 . C125 . 119.8(4) yes
C123 . C124 . H1241 . 120.5 no
C125 . C124 . H1241 . 119.7 no
C124 . C125 . C126 . 120.3(4) yes
C124 . C125 . H1251 . 119.6 no
C126 . C125 . H1251 . 120.1 no
C125 . C126 . C121 . 120.6(3) yes
C125 . C126 . H1261 . 119.9 no
C121 . C126 . H1261 . 119.5 no
P3 . C131 . C132 . 122.4(3) yes
P3 . C131 . C136 . 118.6(3) yes
C132 . C131 . C136 . 118.9(3) yes
C131 . C132 . C133 . 120.8(3) yes
C131 . C132 . H1321 . 120.1 no
C133 . C132 . H1321 . 119.2 no
C132 . C133 . C134 . 119.7(4) yes
C132 . C133 . H1331 . 119.7 no
C134 . C133 . H1331 . 120.6 no
C133 . C134 . C135 . 120.1(4) yes
C133 . C134 . H1341 . 120.4 no
C135 . C134 . H1341 . 119.5 no
C134 . C135 . C136 . 120.2(4) yes
C134 . C135 . H1351 . 119.6 no
C136 . C135 . H1351 . 120.2 no
C131 . C136 . C135 . 120.3(4) yes
C131 . C136 . H1361 . 119.7 no
C135 . C136 . H1361 . 120.0 no
P3 . C141 . C142 . 124.4(3) yes
P3 . C141 . C146 . 117.5(3) yes
C142 . C141 . C146 . 118.1(4) yes
C141 . C142 . C143 . 120.3(4) yes
C141 . C142 . H1421 . 120.6 no
C143 . C142 . H1421 . 119.1 no
C142 . C143 . C144 . 120.8(4) yes
C142 . C143 . H1431 . 119.5 no
C144 . C143 . H1431 . 119.7 no
C143 . C144 . C145 . 119.5(4) yes
C143 . C144 . H1441 . 119.6 no
C145 . C144 . H1441 . 120.9 no
C144 . C145 . C146 . 120.6(5) yes
C144 . C145 . H1451 . 120.0 no
C146 . C145 . H1451 . 119.4 no
C141 . C146 . C145 . 120.7(4) yes
C141 . C146 . H1461 . 119.5 no
C145 . C146 . H1461 . 119.8 no
P4 . C151 . C152 . 121.7(3) yes
P4 . C151 . C156 . 119.0(3) yes
C152 . C151 . C156 . 119.1(3) yes
C151 . C152 . C153 . 120.3(4) yes
C151 . C152 . H1521 . 120.0 no
C153 . C152 . H1521 . 119.7 no
C152 . C153 . C154 . 120.2(4) yes
C152 . C153 . H1531 . 119.5 no
C154 . C153 . H1531 . 120.2 no
C153 . C154 . C155 . 120.1(4) yes
C153 . C154 . H1541 . 119.8 no
C155 . C154 . H1541 . 120.1 no
C154 . C155 . C156 . 120.1(4) yes
C154 . C155 . H1551 . 120.0 no
C156 . C155 . H1551 . 119.9 no
C151 . C156 . C155 . 120.2(4) yes
C151 . C156 . H1561 . 119.3 no
C155 . C156 . H1561 . 120.4 no
P4 . C161 . C162 . 120.9(3) yes
P4 . C161 . C166 . 119.5(3) yes
C162 . C161 . C166 . 119.3(4) yes
C161 . C162 . C163 . 120.0(4) yes
C161 . C162 . H1621 . 120.1 no
C163 . C162 . H1621 . 119.9 no
C162 . C163 . C164 . 120.3(4) yes
C162 . C163 . H1631 . 120.1 no
C164 . C163 . H1631 . 119.7 no
C163 . C164 . C165 . 120.1(4) yes
C163 . C164 . H1641 . 119.6 no
C165 . C164 . H1641 . 120.3 no
C164 . C165 . C166 . 119.9(5) yes
C164 . C165 . H1651 . 120.3 no
C166 . C165 . H1651 . 119.8 no
C161 . C166 . C165 . 120.4(4) yes
C161 . C166 . H1661 . 119.9 no
C165 . C166 . H1661 . 119.7 no
P4 . C171 . C172 . 120.6(4) yes
P4 . C171 . C176 . 119.8(4) yes
C172 . C171 . C176 . 119.0(4) yes
C171 . C172 . C173 . 119.6(7) yes
C171 . C172 . H1721 . 120.1 no
C173 . C172 . H1721 . 120.4 no
C172 . C173 . C174 . 120.7(7) yes
C172 . C173 . H1731 . 119.3 no
C174 . C173 . H1731 . 120.0 no
C173 . C174 . C175 . 120.1(5) yes
C173 . C174 . H1741 . 120.2 no
C175 . C174 . H1741 . 119.7 no
C174 . C175 . C176 . 121.1(7) yes
C174 . C175 . H1751 . 119.3 no
C176 . C175 . H1751 . 119.6 no
C175 . C176 . C171 . 119.5(7) yes
C175 . C176 . H1761 . 119.7 no
C171 . C176 . H1761 . 120.8 no
Cl202 . C201 . Cl201 . 112.1(3) yes
Cl202 . C201 . H2011 . 108.5 no
Cl201 . C201 . H2011 . 108.4 no
Cl202 . C201 . H2012 . 110.2 no
Cl201 . C201 . H2012 . 107.8 no
H2011 . C201 . H2012 . 109.9 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
C6 . H62 . O14 1_545 169.8(4) 0.973 2.533 3.496(7) yes
C32 . H321 . C26 . 124.00 0.937 2.560 3.179(7) yes
C105 . H1051 . O3 2_766 126.2(5) 0.975 2.449 3.126(7) yes
C106 . H1061 . O3 2_766 159.2(4) 0.966 2.338 3.260(7) yes
C113 . H1132 . O2 1_455 158.7(3) 0.973 2.477 3.403(7) yes
C123 . H1231 . O4 2_666 150.4(3) 0.935 2.518 3.363(7) yes
C162 . H1621 . C101 . 143.00 0.935 2.593 3.384(7) yes
C173 . H1731 . O1 1_455 170.9(5) 0.930 2.408 3.329(7) yes
C201 . H2012 . O11 1_545 145.1(3) 0.962 2.205 3.045(7) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 15/06/14 at 16:48:51
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 15/06/14 at 16:48:51
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM U(IJ) 0.0, 0.01 = C(112) TO C(114) 
REM U(IJ) 0.0, 0.02 = C(113) TO C(115) 
REM 
VIBR 0.0, 0.01 = C(112) TO C(114) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/hexane'
####################################################################### 
# 
# 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_CS006b
_database_code_depnum_ccdc_archive 'CCDC 1037270'
_audit_update_record             
;
2014-12-03 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
_audit_creation_date             13-09-05
_audit_creation_method           CRYSTALS_ver_14.23

_oxford_structure_analysis_title 'Compound X At 13:26 on 24/ 8'
_chemical_name_systematic        ?
_chemical_melting_point          ?

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
# 

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   13.1367(8)
_cell_length_b                   14.1164(8)
_cell_length_c                   16.2360(7)
_cell_angle_alpha                86.068(3)
_cell_angle_beta                 73.777(3)
_cell_angle_gamma                87.542(3)
_cell_volume                     2883.3(3)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 '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'


_cell_formula_units_Z            2

# Given Formula = C60 H58 B1 Cl3 F6 N1 O4 P4 Ru1 
# Dc =      1.51 Fooo =   1372.00 Mu =      5.90 M =   1313.25
# Found Formula = C60 H58 B1 Cl3 F6 N1 O4 P5 Ru1 
# Dc =      1.55 FOOO =   1372.00 Mu =      6.18 M =   1344.22

_chemical_formula_sum            'C60 H58 B1 Cl3 F6 N1 O4 P5 Ru1'
_chemical_formula_moiety         'C59 H56 B1 Cl1 N1 O4 P4 Ru1, F6 P1, C1 H2 Cl2'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         1344.22


_cell_measurement_reflns_used    50223
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      25
_cell_measurement_temperature    200

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.170

_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1372
_exptl_absorpt_coefficient_mu    0.618

# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -10 -9 0.069
-3 1 -1 0.053
7 -2 3 0.025
-7 -4 3 0.035
1 -7 7 0.018
0 7 -7 0.025
0 1 2 0.067


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

# 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       ω

# 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    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      200
_diffrn_reflns_number            41835
_reflns_number_total             10207
_diffrn_reflns_av_R_equivalents  0.106
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 10207 
# Theoretical number of reflections is about 20450 


_diffrn_reflns_theta_min         2.618
_diffrn_reflns_theta_max         25.059
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        25.059
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -14
_reflns_limit_h_max              15
_reflns_limit_k_min              -16
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_oxford_diffrn_Wilson_B_factor   2.77
_oxford_diffrn_Wilson_scale      47.18

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

_refine_diff_density_min         -1.31
_refine_diff_density_max         1.08


# 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         10204
_refine_ls_number_restraints     0
_refine_ls_number_parameters     730
_oxford_refine_ls_R_factor_ref   0.1049
_refine_ls_wR_factor_ref         0.1483
_refine_ls_goodness_of_fit_ref   0.9672
_refine_ls_shift/su_max          0.0003754
_refine_ls_shift/su_mean         0.0000159


# The values computed from all data 
_oxford_reflns_number_all        10204
_refine_ls_R_factor_all          0.1049
_refine_ls_wR_factor_all         0.1483

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6573
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_gt          0.1239

# 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) + ( 0.06P)² + 8.74P] 
 ,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
B1 B 0.7502(6) 0.9196(5) 0.1194(4) 0.0460 1.0000 Uani . . . . . .
Cl1 Cl 0.89068(11) 0.54607(10) 0.37538(8) 0.0369 1.0000 Uani . . . . . .
Cl11 Cl 1.2860(2) 0.26100(19) 0.23415(19) 0.1024 1.0000 Uani . . . . . .
Cl12 Cl 1.38706(19) 0.11360(17) 0.31555(14) 0.0849 1.0000 Uani . . . . . .
F1 F 1.4049(4) 0.6539(4) 0.0467(3) 0.0979 1.0000 Uani . . . . . .
F2 F 1.2815(4) 0.6848(4) -0.0169(3) 0.1073 1.0000 Uani . . . . . .
F3 F 1.3191(4) 0.7949(3) 0.0602(3) 0.0968 1.0000 Uani . . . . . .
F4 F 1.3618(4) 0.8169(4) -0.0835(3) 0.0964 1.0000 Uani . . . . . .
F5 F 1.4495(4) 0.6767(4) -0.0946(3) 0.1033 1.0000 Uani . . . . . .
F6 F 1.4905(4) 0.7862(4) -0.0179(3) 0.0962 1.0000 Uani . . . . . .
N1 N 0.7553(4) 0.9345(3) 0.0158(3) 0.0425 1.0000 Uani . . . . . .
O1 O 0.8304(4) 0.9820(3) 0.1276(3) 0.0611 1.0000 Uani . . . . . .
O2 O 0.6424(4) 0.9558(4) 0.1586(3) 0.0643 1.0000 Uani . . . . . .
O3 O 0.9418(4) 1.0924(3) 0.0506(4) 0.0726 1.0000 Uani . . . . . .
O4 O 0.4881(4) 0.9885(3) 0.1292(3) 0.0625 1.0000 Uani . . . . . .
P1 P 0.88226(12) 0.58197(10) 0.16291(9) 0.0338 1.0000 Uani . . . . . .
P2 P 1.01198(12) 0.72570(10) 0.23080(9) 0.0334 1.0000 Uani . . . . . .
P3 P 0.78819(12) 0.76287(11) 0.41722(9) 0.0345 1.0000 Uani . . . . . .
P4 P 0.65934(12) 0.61094(10) 0.35897(9) 0.0338 1.0000 Uani . . . . . .
P5 P 1.38607(17) 0.73626(16) -0.01677(14) 0.0703 1.0000 Uani . . . . . .
Ru1 Ru 0.83308(4) 0.67556(3) 0.28735(3) 0.0312 1.0000 Uani . . . . . .
C1 C 0.7934(4) 0.7634(4) 0.2120(3) 0.0348 1.0000 Uani . . . . . .
C2 C 0.7660(5) 0.8117(4) 0.1494(4) 0.0445 1.0000 Uani . . . . . .
C3 C 0.8732(6) 1.0374(5) 0.0574(5) 0.0536 1.0000 Uani . . . . . .
C4 C 0.5806(6) 0.9688(5) 0.1057(4) 0.0514 1.0000 Uani . . . . . .
C5 C 0.8221(5) 1.0204(5) -0.0130(4) 0.0531 1.0000 Uani . . . . . .
C6 C 0.6434(5) 0.9532(5) 0.0163(4) 0.0564 1.0000 Uani . . . . . .
C7 C 0.8052(7) 0.8547(5) -0.0394(4) 0.0697 1.0000 Uani . . . . . .
C11 C 1.0139(5) 0.6198(4) 0.0955(4) 0.0423 1.0000 Uani . . . . . .
C12 C 1.0415(5) 0.7179(4) 0.1142(3) 0.0391 1.0000 Uani . . . . . .
C13 C 0.6720(5) 0.7061(4) 0.4963(3) 0.0404 1.0000 Uani . . . . . .
C14 C 0.6524(5) 0.6073(4) 0.4740(3) 0.0399 1.0000 Uani . . . . . .
C21 C 0.7959(5) 0.5916(4) 0.0915(3) 0.0343 1.0000 Uani . . . . . .
C22 C 0.8335(5) 0.5937(5) 0.0035(4) 0.0495 1.0000 Uani . . . . . .
C23 C 0.7628(6) 0.5940(5) -0.0470(4) 0.0577 1.0000 Uani . . . . . .
C24 C 0.6575(6) 0.5915(5) -0.0109(4) 0.0589 1.0000 Uani . . . . . .
C25 C 0.6194(6) 0.5894(7) 0.0760(5) 0.0826 1.0000 Uani . . . . . .
C26 C 0.6892(6) 0.5906(7) 0.1256(4) 0.0731 1.0000 Uani . . . . . .
C31 C 0.9014(5) 0.4537(4) 0.1730(3) 0.0384 1.0000 Uani . . . . . .
C32 C 0.8442(5) 0.3907(4) 0.1429(4) 0.0477 1.0000 Uani . . . . . .
C33 C 0.8659(6) 0.2936(5) 0.1456(4) 0.0593 1.0000 Uani . . . . . .
C34 C 0.9457(6) 0.2585(5) 0.1801(4) 0.0617 1.0000 Uani . . . . . .
C35 C 1.0033(6) 0.3190(5) 0.2116(4) 0.0540 1.0000 Uani . . . . . .
C36 C 0.9816(5) 0.4155(5) 0.2090(4) 0.0454 1.0000 Uani . . . . . .
C41 C 1.0471(5) 0.8462(4) 0.2441(3) 0.0394 1.0000 Uani . . . . . .
C42 C 1.1496(5) 0.8676(5) 0.2429(4) 0.0477 1.0000 Uani . . . . . .
C43 C 1.1749(6) 0.9576(5) 0.2569(5) 0.0627 1.0000 Uani . . . . . .
C44 C 1.0968(7) 1.0276(5) 0.2717(5) 0.0659 1.0000 Uani . . . . . .
C45 C 0.9959(6) 1.0092(5) 0.2697(4) 0.0572 1.0000 Uani . . . . . .
C46 C 0.9712(5) 0.9195(4) 0.2556(4) 0.0466 1.0000 Uani . . . . . .
C51 C 1.1139(4) 0.6510(4) 0.2624(3) 0.0346 1.0000 Uani . . . . . .
C52 C 1.1981(5) 0.6080(4) 0.2027(4) 0.0413 1.0000 Uani . . . . . .
C53 C 1.2689(5) 0.5467(5) 0.2308(4) 0.0501 1.0000 Uani . . . . . .
C54 C 1.2574(5) 0.5285(5) 0.3169(4) 0.0492 1.0000 Uani . . . . . .
C55 C 1.1766(5) 0.5721(4) 0.3767(4) 0.0463 1.0000 Uani . . . . . .
C56 C 1.1063(5) 0.6339(4) 0.3498(4) 0.0403 1.0000 Uani . . . . . .
C61 C 0.7369(5) 0.8858(4) 0.4175(4) 0.0406 1.0000 Uani . . . . . .
C62 C 0.7372(6) 0.9441(4) 0.4827(4) 0.0552 1.0000 Uani . . . . . .
C63 C 0.6843(6) 1.0318(5) 0.4883(5) 0.0669 1.0000 Uani . . . . . .
C64 C 0.6320(7) 1.0611(5) 0.4284(5) 0.0722 1.0000 Uani . . . . . .
C65 C 0.6328(7) 1.0050(6) 0.3628(5) 0.0741 1.0000 Uani . . . . . .
C66 C 0.6857(6) 0.9184(5) 0.3577(4) 0.0621 1.0000 Uani . . . . . .
C71 C 0.8876(5) 0.7634(4) 0.4767(3) 0.0375 1.0000 Uani . . . . . .
C72 C 0.9602(5) 0.8359(5) 0.4633(4) 0.0453 1.0000 Uani . . . . . .
C73 C 1.0373(5) 0.8315(5) 0.5061(4) 0.0569 1.0000 Uani . . . . . .
C74 C 1.0436(6) 0.7560(6) 0.5627(4) 0.0612 1.0000 Uani . . . . . .
C75 C 0.9756(6) 0.6827(5) 0.5749(4) 0.0561 1.0000 Uani . . . . . .
C76 C 0.8972(5) 0.6864(4) 0.5332(4) 0.0461 1.0000 Uani . . . . . .
C81 C 0.5364(4) 0.6774(4) 0.3573(4) 0.0386 1.0000 Uani . . . . . .
C82 C 0.5291(6) 0.7380(7) 0.2911(5) 0.0912 1.0000 Uani . . . . . .
C83 C 0.4332(6) 0.7854(7) 0.2910(6) 0.1002 1.0000 Uani . . . . . .
C84 C 0.3471(5) 0.7742(5) 0.3577(5) 0.0567 1.0000 Uani . . . . . .
C85 C 0.3522(5) 0.7153(5) 0.4249(4) 0.0594 1.0000 Uani . . . . . .
C86 C 0.4470(5) 0.6663(5) 0.4256(4) 0.0532 1.0000 Uani . . . . . .
C91 C 0.6290(4) 0.4899(4) 0.3417(3) 0.0354 1.0000 Uani . . . . . .
C92 C 0.6906(5) 0.4131(4) 0.3580(4) 0.0463 1.0000 Uani . . . . . .
C93 C 0.6721(5) 0.3212(5) 0.3418(4) 0.0529 1.0000 Uani . . . . . .
C94 C 0.5891(5) 0.3055(5) 0.3081(4) 0.0535 1.0000 Uani . . . . . .
C95 C 0.5263(5) 0.3800(5) 0.2920(4) 0.0553 1.0000 Uani . . . . . .
C96 C 0.5449(5) 0.4709(5) 0.3091(4) 0.0464 1.0000 Uani . . . . . .
C101 C 1.3802(6) 0.1745(5) 0.2216(4) 0.0621 1.0000 Uani . . . . . .
H21 H 0.7495 0.7713 0.1133 0.0531 1.0000 Uiso R . . . . .
H51 H 0.7772 1.0755 -0.0210 0.0644 1.0000 Uiso R . . . . .
H52 H 0.8753 1.0099 -0.0666 0.0639 1.0000 Uiso R . . . . .
H61 H 0.6379 1.0087 -0.0213 0.0682 1.0000 Uiso R . . . . .
H62 H 0.6169 0.8976 -0.0015 0.0680 1.0000 Uiso R . . . . .
H71 H 0.8094 0.8724 -0.0989 0.1045 1.0000 Uiso R . . . . .
H72 H 0.8751 0.8406 -0.0337 0.1050 1.0000 Uiso R . . . . .
H73 H 0.7618 0.7997 -0.0210 0.1049 1.0000 Uiso R . . . . .
H111 H 1.0657 0.5743 0.1065 0.0509 1.0000 Uiso R . . . . .
H112 H 1.0163 0.6195 0.0361 0.0506 1.0000 Uiso R . . . . .
H121 H 1.1155 0.7302 0.0868 0.0469 1.0000 Uiso R . . . . .
H122 H 0.9983 0.7643 0.0923 0.0469 1.0000 Uiso R . . . . .
H131 H 0.6824 0.7028 0.5531 0.0487 1.0000 Uiso R . . . . .
H132 H 0.6106 0.7450 0.4962 0.0493 1.0000 Uiso R . . . . .
H141 H 0.7059 0.5639 0.4847 0.0476 1.0000 Uiso R . . . . .
H142 H 0.5842 0.5866 0.5084 0.0475 1.0000 Uiso R . . . . .
H221 H 0.9055 0.5946 -0.0220 0.0588 1.0000 Uiso R . . . . .
H231 H 0.7892 0.5962 -0.1066 0.0689 1.0000 Uiso R . . . . .
H241 H 0.6113 0.5915 -0.0448 0.0709 1.0000 Uiso R . . . . .
H251 H 0.5472 0.5877 0.1019 0.0990 1.0000 Uiso R . . . . .
H261 H 0.6627 0.5906 0.1843 0.0881 1.0000 Uiso R . . . . .
H321 H 0.7905 0.4147 0.1199 0.0571 1.0000 Uiso R . . . . .
H331 H 0.8264 0.2530 0.1246 0.0709 1.0000 Uiso R . . . . .
H341 H 0.9603 0.1934 0.1822 0.0737 1.0000 Uiso R . . . . .
H351 H 1.0560 0.2944 0.2356 0.0648 1.0000 Uiso R . . . . .
H361 H 1.0194 0.4553 0.2320 0.0550 1.0000 Uiso R . . . . .
H421 H 1.2025 0.8200 0.2326 0.0571 1.0000 Uiso R . . . . .
H431 H 1.2435 0.9708 0.2557 0.0748 1.0000 Uiso R . . . . .
H441 H 1.1122 1.0874 0.2838 0.0790 1.0000 Uiso R . . . . .
H451 H 0.9445 1.0572 0.2776 0.0688 1.0000 Uiso R . . . . .
H461 H 0.9028 0.9069 0.2543 0.0556 1.0000 Uiso R . . . . .
H521 H 1.2077 0.6206 0.1440 0.0498 1.0000 Uiso R . . . . .
H531 H 1.3245 0.5185 0.1903 0.0600 1.0000 Uiso R . . . . .
H541 H 1.3046 0.4861 0.3350 0.0588 1.0000 Uiso R . . . . .
H551 H 1.1702 0.5599 0.4353 0.0559 1.0000 Uiso R . . . . .
H561 H 1.0536 0.6643 0.3905 0.0478 1.0000 Uiso R . . . . .
H621 H 0.7726 0.9248 0.5226 0.0661 1.0000 Uiso R . . . . .
H631 H 0.6863 1.0705 0.5322 0.0802 1.0000 Uiso R . . . . .
H641 H 0.5970 1.1193 0.4316 0.0868 1.0000 Uiso R . . . . .
H651 H 0.5977 1.0249 0.3218 0.0892 1.0000 Uiso R . . . . .
H661 H 0.6875 0.8812 0.3125 0.0750 1.0000 Uiso R . . . . .
H721 H 0.9558 0.8887 0.4264 0.0536 1.0000 Uiso R . . . . .
H731 H 1.0846 0.8807 0.4974 0.0679 1.0000 Uiso R . . . . .
H741 H 1.0939 0.7557 0.5925 0.0733 1.0000 Uiso R . . . . .
H751 H 0.9814 0.6309 0.6112 0.0670 1.0000 Uiso R . . . . .
H761 H 0.8500 0.6369 0.5426 0.0549 1.0000 Uiso R . . . . .
H821 H 0.5887 0.7488 0.2447 0.1091 1.0000 Uiso R . . . . .
H831 H 0.4302 0.8248 0.2441 0.1202 1.0000 Uiso R . . . . .
H841 H 0.2843 0.8075 0.3586 0.0682 1.0000 Uiso R . . . . .
H851 H 0.2927 0.7073 0.4711 0.0711 1.0000 Uiso R . . . . .
H861 H 0.4493 0.6256 0.4722 0.0643 1.0000 Uiso R . . . . .
H921 H 0.7455 0.4223 0.3803 0.0559 1.0000 Uiso R . . . . .
H931 H 0.7148 0.2705 0.3520 0.0629 1.0000 Uiso R . . . . .
H941 H 0.5765 0.2441 0.2964 0.0638 1.0000 Uiso R . . . . .
H951 H 0.4699 0.3693 0.2692 0.0662 1.0000 Uiso R . . . . .
H961 H 0.4999 0.5201 0.2986 0.0559 1.0000 Uiso R . . . . .
H1011 H 1.4473 0.2030 0.1958 0.0746 1.0000 Uiso R . . . . .
H1012 H 1.3673 0.1300 0.1840 0.0748 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.15881(8)
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
B1 . N1 . 1.663(8) yes
B1 . O1 . 1.442(9) yes
B1 . O2 . 1.467(8) yes
B1 . C2 . 1.589(9) yes
Cl1 . Ru1 . 2.4664(13) yes
Cl11 . C101 . 1.681(8) yes
Cl12 . C101 . 1.722(6) yes
F1 . P5 . 1.559(5) yes
F2 . P5 . 1.582(6) yes
F3 . P5 . 1.576(5) yes
F4 . P5 . 1.601(5) yes
F5 . P5 . 1.580(5) yes
F6 . P5 . 1.564(5) yes
N1 . C5 . 1.498(8) yes
N1 . C6 . 1.481(8) yes
N1 . C7 . 1.500(8) yes
O1 . C3 . 1.336(8) yes
O2 . C4 . 1.335(7) yes
O3 . C3 . 1.191(8) yes
O4 . C4 . 1.195(8) yes
P1 . Ru1 . 2.4101(15) yes
P1 . C11 . 1.848(6) yes
P1 . C21 . 1.830(5) yes
P1 . C31 . 1.819(6) yes
P2 . Ru1 . 2.3906(16) yes
P2 . C12 . 1.833(5) yes
P2 . C41 . 1.823(6) yes
P2 . C51 . 1.832(5) yes
P3 . Ru1 . 2.4315(15) yes
P3 . C13 . 1.868(6) yes
P3 . C61 . 1.834(6) yes
P3 . C71 . 1.828(6) yes
P4 . Ru1 . 2.4380(16) yes
P4 . C14 . 1.841(5) yes
P4 . C81 . 1.838(6) yes
P4 . C91 . 1.828(6) yes
Ru1 . C1 . 1.844(5) yes
C1 . C2 . 1.310(7) yes
C2 . H21 . 0.919 no
C3 . C5 . 1.515(9) yes
C4 . C6 . 1.482(9) yes
C5 . H51 . 0.979 no
C5 . H52 . 0.967 no
C6 . H61 . 0.973 no
C6 . H62 . 0.966 no
C7 . H71 . 0.967 no
C7 . H72 . 0.960 no
C7 . H73 . 0.963 no
C11 . C12 . 1.519(8) yes
C11 . H111 . 0.960 no
C11 . H112 . 0.956 no
C12 . H121 . 0.968 no
C12 . H122 . 0.962 no
C13 . C14 . 1.515(8) yes
C13 . H131 . 0.966 no
C13 . H132 . 0.956 no
C14 . H141 . 0.958 no
C14 . H142 . 0.960 no
C21 . C22 . 1.374(8) yes
C21 . C26 . 1.356(9) yes
C22 . C23 . 1.399(9) yes
C22 . H221 . 0.922 no
C23 . C24 . 1.344(9) yes
C23 . H231 . 0.931 no
C24 . C25 . 1.358(10) yes
C24 . H241 . 0.927 no
C25 . C26 . 1.380(9) yes
C25 . H251 . 0.925 no
C26 . H261 . 0.918 no
C31 . C32 . 1.385(8) yes
C31 . C36 . 1.413(8) yes
C32 . C33 . 1.387(9) yes
C32 . H321 . 0.928 no
C33 . C34 . 1.380(10) yes
C33 . H331 . 0.931 no
C34 . C35 . 1.376(10) yes
C34 . H341 . 0.931 no
C35 . C36 . 1.381(8) yes
C35 . H351 . 0.929 no
C36 . H361 . 0.926 no
C41 . C42 . 1.388(8) yes
C41 . C46 . 1.390(8) yes
C42 . C43 . 1.377(9) yes
C42 . H421 . 0.934 no
C43 . C44 . 1.376(10) yes
C43 . H431 . 0.923 no
C44 . C45 . 1.372(10) yes
C44 . H441 . 0.923 no
C45 . C46 . 1.370(9) yes
C45 . H451 . 0.925 no
C46 . H461 . 0.929 no
C51 . C52 . 1.399(8) yes
C51 . C56 . 1.399(8) yes
C52 . C53 . 1.392(8) yes
C52 . H521 . 0.931 no
C53 . C54 . 1.371(9) yes
C53 . H531 . 0.931 no
C54 . C55 . 1.378(9) yes
C54 . H541 . 0.935 no
C55 . C56 . 1.382(8) yes
C55 . H551 . 0.935 no
C56 . H561 . 0.927 no
C61 . C62 . 1.385(8) yes
C61 . C66 . 1.372(8) yes
C62 . C63 . 1.389(9) yes
C62 . H621 . 0.919 no
C63 . C64 . 1.372(10) yes
C63 . H631 . 0.935 no
C64 . C65 . 1.368(11) yes
C64 . H641 . 0.922 no
C65 . C66 . 1.377(9) yes
C65 . H651 . 0.931 no
C66 . H661 . 0.925 no
C71 . C72 . 1.393(8) yes
C71 . C76 . 1.399(8) yes
C72 . C73 . 1.376(8) yes
C72 . H721 . 0.934 no
C73 . C74 . 1.373(10) yes
C73 . H731 . 0.929 no
C74 . C75 . 1.364(10) yes
C74 . H741 . 0.921 no
C75 . C76 . 1.379(9) yes
C75 . H751 . 0.922 no
C76 . H761 . 0.929 no
C81 . C82 . 1.350(9) yes
C81 . C86 . 1.379(8) yes
C82 . C83 . 1.401(10) yes
C82 . H821 . 0.932 no
C83 . C84 . 1.335(10) yes
C83 . H831 . 0.921 no
C84 . C85 . 1.341(9) yes
C84 . H841 . 0.929 no
C85 . C86 . 1.400(8) yes
C85 . H851 . 0.924 no
C86 . H861 . 0.925 no
C91 . C92 . 1.381(8) yes
C91 . C96 . 1.394(8) yes
C92 . C93 . 1.386(9) yes
C92 . H921 . 0.910 no
C93 . C94 . 1.381(9) yes
C93 . H931 . 0.925 no
C94 . C95 . 1.366(9) yes
C94 . H941 . 0.931 no
C95 . C96 . 1.377(9) yes
C95 . H951 . 0.937 no
C96 . H961 . 0.930 no
C101 . H1011 . 0.957 no
C101 . H1012 . 0.956 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
N1 . B1 . O1 . 103.2(5) yes
N1 . B1 . O2 . 100.4(5) yes
O1 . B1 . O2 . 112.5(6) yes
N1 . B1 . C2 . 113.0(5) yes
O1 . B1 . C2 . 114.6(5) yes
O2 . B1 . C2 . 112.0(6) yes
B1 . N1 . C5 . 102.6(5) yes
B1 . N1 . C6 . 103.9(5) yes
C5 . N1 . C6 . 112.6(5) yes
B1 . N1 . C7 . 116.5(5) yes
C5 . N1 . C7 . 108.8(5) yes
C6 . N1 . C7 . 112.1(5) yes
B1 . O1 . C3 . 114.9(5) yes
B1 . O2 . C4 . 115.4(5) yes
Ru1 . P1 . C11 . 108.23(19) yes
Ru1 . P1 . C21 . 117.18(19) yes
C11 . P1 . C21 . 105.5(3) yes
Ru1 . P1 . C31 . 121.37(18) yes
C11 . P1 . C31 . 101.9(3) yes
C21 . P1 . C31 . 100.7(3) yes
Ru1 . P2 . C12 . 105.14(19) yes
Ru1 . P2 . C41 . 120.3(2) yes
C12 . P2 . C41 . 104.5(3) yes
Ru1 . P2 . C51 . 116.41(19) yes
C12 . P2 . C51 . 105.2(3) yes
C41 . P2 . C51 . 103.8(3) yes
Ru1 . P3 . C13 . 108.50(19) yes
Ru1 . P3 . C61 . 121.35(19) yes
C13 . P3 . C61 . 99.0(3) yes
Ru1 . P3 . C71 . 117.25(18) yes
C13 . P3 . C71 . 103.6(3) yes
C61 . P3 . C71 . 104.4(3) yes
Ru1 . P4 . C14 . 104.1(2) yes
Ru1 . P4 . C81 . 121.5(2) yes
C14 . P4 . C81 . 101.5(3) yes
Ru1 . P4 . C91 . 120.40(19) yes
C14 . P4 . C91 . 104.0(3) yes
C81 . P4 . C91 . 102.6(3) yes
F4 . P5 . F2 . 89.4(3) yes
F4 . P5 . F5 . 89.5(3) yes
F2 . P5 . F5 . 89.1(3) yes
F4 . P5 . F3 . 89.9(3) yes
F2 . P5 . F3 . 89.0(3) yes
F5 . P5 . F3 . 178.0(3) yes
F4 . P5 . F6 . 90.6(3) yes
F2 . P5 . F6 . 179.1(3) yes
F5 . P5 . F6 . 90.0(3) yes
F3 . P5 . F6 . 91.9(3) yes
F4 . P5 . F1 . 176.6(3) yes
F2 . P5 . F1 . 87.3(3) yes
F5 . P5 . F1 . 89.4(3) yes
F3 . P5 . F1 . 91.1(3) yes
F6 . P5 . F1 . 92.7(3) yes
Cl1 . Ru1 . P4 . 81.87(5) yes
Cl1 . Ru1 . P3 . 85.53(5) yes
P4 . Ru1 . P3 . 80.23(5) yes
Cl1 . Ru1 . P1 . 91.18(5) yes
P4 . Ru1 . P1 . 99.76(5) yes
P3 . Ru1 . P1 . 176.69(5) yes
Cl1 . Ru1 . P2 . 90.59(5) yes
P4 . Ru1 . P2 . 172.30(5) yes
P3 . Ru1 . P2 . 97.74(5) yes
P1 . Ru1 . P2 . 81.84(5) yes
Cl1 . Ru1 . C1 . 173.74(16) yes
P4 . Ru1 . C1 . 98.68(18) yes
P3 . Ru1 . C1 . 100.71(16) yes
P1 . Ru1 . C1 . 82.58(16) yes
P2 . Ru1 . C1 . 88.99(18) yes
Ru1 . C1 . C2 . 168.9(5) yes
B1 . C2 . C1 . 138.5(6) yes
B1 . C2 . H21 . 111.1 no
C1 . C2 . H21 . 110.4 no
O1 . C3 . O3 . 125.3(6) yes
O1 . C3 . C5 . 110.2(6) yes
O3 . C3 . C5 . 124.5(7) yes
O2 . C4 . O4 . 123.7(6) yes
O2 . C4 . C6 . 110.0(6) yes
O4 . C4 . C6 . 126.3(6) yes
C3 . C5 . N1 . 107.1(5) yes
C3 . C5 . H51 . 109.5 no
N1 . C5 . H51 . 109.7 no
C3 . C5 . H52 . 111.0 no
N1 . C5 . H52 . 110.1 no
H51 . C5 . H52 . 109.4 no
C4 . C6 . N1 . 108.2(5) yes
C4 . C6 . H61 . 110.4 no
N1 . C6 . H61 . 110.2 no
C4 . C6 . H62 . 107.9 no
N1 . C6 . H62 . 108.8 no
H61 . C6 . H62 . 111.2 no
N1 . C7 . H71 . 109.9 no
N1 . C7 . H72 . 109.6 no
H71 . C7 . H72 . 109.6 no
N1 . C7 . H73 . 108.6 no
H71 . C7 . H73 . 109.2 no
H72 . C7 . H73 . 109.8 no
P1 . C11 . C12 . 112.8(4) yes
P1 . C11 . H111 . 107.7 no
C12 . C11 . H111 . 109.1 no
P1 . C11 . H112 . 109.8 no
C12 . C11 . H112 . 109.0 no
H111 . C11 . H112 . 108.3 no
C11 . C12 . P2 . 109.0(4) yes
C11 . C12 . H121 . 110.6 no
P2 . C12 . H121 . 110.4 no
C11 . C12 . H122 . 108.6 no
P2 . C12 . H122 . 109.0 no
H121 . C12 . H122 . 109.2 no
P3 . C13 . C14 . 113.0(4) yes
P3 . C13 . H131 . 109.8 no
C14 . C13 . H131 . 109.1 no
P3 . C13 . H132 . 107.6 no
C14 . C13 . H132 . 107.9 no
H131 . C13 . H132 . 109.3 no
C13 . C14 . P4 . 108.4(4) yes
C13 . C14 . H141 . 109.8 no
P4 . C14 . H141 . 109.0 no
C13 . C14 . H142 . 109.9 no
P4 . C14 . H142 . 110.7 no
H141 . C14 . H142 . 109.0 no
P1 . C21 . C22 . 123.3(5) yes
P1 . C21 . C26 . 119.6(4) yes
C22 . C21 . C26 . 117.0(6) yes
C21 . C22 . C23 . 120.2(6) yes
C21 . C22 . H221 . 119.5 no
C23 . C22 . H221 . 120.3 no
C22 . C23 . C24 . 121.1(6) yes
C22 . C23 . H231 . 119.4 no
C24 . C23 . H231 . 119.5 no
C23 . C24 . C25 . 119.2(6) yes
C23 . C24 . H241 . 120.5 no
C25 . C24 . H241 . 120.2 no
C24 . C25 . C26 . 119.5(7) yes
C24 . C25 . H251 . 120.3 no
C26 . C25 . H251 . 120.1 no
C25 . C26 . C21 . 122.9(6) yes
C25 . C26 . H261 . 119.0 no
C21 . C26 . H261 . 118.2 no
P1 . C31 . C32 . 123.0(4) yes
P1 . C31 . C36 . 119.4(5) yes
C32 . C31 . C36 . 117.5(5) yes
C31 . C32 . C33 . 121.8(6) yes
C31 . C32 . H321 . 118.5 no
C33 . C32 . H321 . 119.7 no
C32 . C33 . C34 . 119.3(7) yes
C32 . C33 . H331 . 119.9 no
C34 . C33 . H331 . 120.8 no
C33 . C34 . C35 . 120.4(6) yes
C33 . C34 . H341 . 119.6 no
C35 . C34 . H341 . 120.0 no
C34 . C35 . C36 . 120.2(6) yes
C34 . C35 . H351 . 119.7 no
C36 . C35 . H351 . 120.1 no
C31 . C36 . C35 . 120.6(6) yes
C31 . C36 . H361 . 119.9 no
C35 . C36 . H361 . 119.4 no
P2 . C41 . C42 . 121.3(5) yes
P2 . C41 . C46 . 120.6(5) yes
C42 . C41 . C46 . 118.1(6) yes
C41 . C42 . C43 . 121.2(6) yes
C41 . C42 . H421 . 119.4 no
C43 . C42 . H421 . 119.4 no
C42 . C43 . C44 . 119.1(7) yes
C42 . C43 . H431 . 120.2 no
C44 . C43 . H431 . 120.7 no
C43 . C44 . C45 . 120.7(7) yes
C43 . C44 . H441 . 119.8 no
C45 . C44 . H441 . 119.5 no
C44 . C45 . C46 . 119.9(7) yes
C44 . C45 . H451 . 120.2 no
C46 . C45 . H451 . 119.9 no
C41 . C46 . C45 . 120.8(6) yes
C41 . C46 . H461 . 119.2 no
C45 . C46 . H461 . 120.0 no
P2 . C51 . C52 . 122.7(4) yes
P2 . C51 . C56 . 119.1(4) yes
C52 . C51 . C56 . 118.2(5) yes
C51 . C52 . C53 . 120.0(5) yes
C51 . C52 . H521 . 120.5 no
C53 . C52 . H521 . 119.5 no
C52 . C53 . C54 . 120.5(6) yes
C52 . C53 . H531 . 119.1 no
C54 . C53 . H531 . 120.4 no
C53 . C54 . C55 . 120.3(6) yes
C53 . C54 . H541 . 119.7 no
C55 . C54 . H541 . 120.0 no
C54 . C55 . C56 . 119.8(6) yes
C54 . C55 . H551 . 119.6 no
C56 . C55 . H551 . 120.6 no
C51 . C56 . C55 . 121.0(6) yes
C51 . C56 . H561 . 119.9 no
C55 . C56 . H561 . 119.1 no
P3 . C61 . C62 . 121.7(4) yes
P3 . C61 . C66 . 119.8(5) yes
C62 . C61 . C66 . 118.1(6) yes
C61 . C62 . C63 . 120.6(6) yes
C61 . C62 . H621 . 119.9 no
C63 . C62 . H621 . 119.5 no
C62 . C63 . C64 . 119.7(7) yes
C62 . C63 . H631 . 119.2 no
C64 . C63 . H631 . 121.0 no
C63 . C64 . C65 . 120.4(6) yes
C63 . C64 . H641 . 120.1 no
C65 . C64 . H641 . 119.5 no
C64 . C65 . C66 . 119.4(7) yes
C64 . C65 . H651 . 120.6 no
C66 . C65 . H651 . 120.0 no
C65 . C66 . C61 . 121.8(7) yes
C65 . C66 . H661 . 119.3 no
C61 . C66 . H661 . 118.9 no
P3 . C71 . C72 . 122.0(4) yes
P3 . C71 . C76 . 120.0(5) yes
C72 . C71 . C76 . 117.9(5) yes
C71 . C72 . C73 . 120.3(6) yes
C71 . C72 . H721 . 120.3 no
C73 . C72 . H721 . 119.4 no
C72 . C73 . C74 . 120.6(7) yes
C72 . C73 . H731 . 119.6 no
C74 . C73 . H731 . 119.8 no
C73 . C74 . C75 . 120.2(6) yes
C73 . C74 . H741 . 119.3 no
C75 . C74 . H741 . 120.5 no
C74 . C75 . C76 . 119.9(7) yes
C74 . C75 . H751 . 120.4 no
C76 . C75 . H751 . 119.8 no
C71 . C76 . C75 . 121.0(6) yes
C71 . C76 . H761 . 119.3 no
C75 . C76 . H761 . 119.7 no
P4 . C81 . C82 . 122.7(5) yes
P4 . C81 . C86 . 119.9(4) yes
C82 . C81 . C86 . 117.4(6) yes
C81 . C82 . C83 . 121.1(7) yes
C81 . C82 . H821 . 119.6 no
C83 . C82 . H821 . 119.4 no
C82 . C83 . C84 . 121.0(7) yes
C82 . C83 . H831 . 118.9 no
C84 . C83 . H831 . 120.1 no
C83 . C84 . C85 . 119.4(6) yes
C83 . C84 . H841 . 120.9 no
C85 . C84 . H841 . 119.7 no
C84 . C85 . C86 . 120.5(6) yes
C84 . C85 . H851 . 119.5 no
C86 . C85 . H851 . 120.0 no
C85 . C86 . C81 . 120.7(6) yes
C85 . C86 . H861 . 119.6 no
C81 . C86 . H861 . 119.7 no
P4 . C91 . C92 . 121.3(4) yes
P4 . C91 . C96 . 121.9(4) yes
C92 . C91 . C96 . 116.8(6) yes
C91 . C92 . C93 . 122.3(6) yes
C91 . C92 . H921 . 119.7 no
C93 . C92 . H921 . 118.0 no
C92 . C93 . C94 . 119.1(6) yes
C92 . C93 . H931 . 121.5 no
C94 . C93 . H931 . 119.4 no
C93 . C94 . C95 . 119.8(6) yes
C93 . C94 . H941 . 119.7 no
C95 . C94 . H941 . 120.5 no
C94 . C95 . C96 . 120.6(6) yes
C94 . C95 . H951 . 119.8 no
C96 . C95 . H951 . 119.6 no
C91 . C96 . C95 . 121.3(6) yes
C91 . C96 . H961 . 120.0 no
C95 . C96 . H961 . 118.7 no
Cl12 . C101 . Cl11 . 114.6(4) yes
Cl12 . C101 . H1011 . 107.8 no
Cl11 . C101 . H1011 . 107.9 no
Cl12 . C101 . H1012 . 108.4 no
Cl11 . C101 . H1012 . 108.7 no
H1011 . C101 . H1012 . 109.3 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
C7 . H72 . O3 2_775 145.10(19) 0.960 2.559 3.391(10) yes
C66 . H661 . C1 . 146.00 0.925 2.505 3.311(10) yes
C82 . H821 . C2 . 162.00 0.932 2.566 3.466(10) yes
C101 . H1012 . O4 1_645 124.93(19) 0.956 2.546 3.191(10) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 05/09/13 at 10:44:35
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) H   (  52,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) H   (  62,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) H   (  72,X'S) H   (  73,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) H   ( 122,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) H   ( 132,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) 
RIDE C   (  74,X'S) H   ( 741,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) 
RIDE C   (  83,X'S) H   ( 831,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) 
RIDE C   (  86,X'S) H   ( 861,X'S) 
RIDE C   (  92,X'S) H   ( 921,X'S) 
RIDE C   (  93,X'S) H   ( 931,X'S) 
RIDE C   (  94,X'S) H   ( 941,X'S) 
RIDE C   (  95,X'S) H   ( 951,X'S) 
RIDE C   (  96,X'S) H   ( 961,X'S) 
RIDE C   ( 101,X'S) H   (1011,X'S) H   (1012,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) H   ( 112,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 05/09/13 at 10:44:35
#
#LIST     16                                                                    
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 -5 9 x .
5 -8 2 x .
0 2 0 x .


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/pentane'
####################################################################### 
# 
# 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_jas158(JSW383)
_database_code_depnum_ccdc_archive 'CCDC 1037271'
_audit_update_record             
;
2014-12-03 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
_audit_creation_date             2014-08-02
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title 'C:\Users\Hill Group\Desktop\Jas At 13:39 on '
_chemical_name_systematic        ?
_chemical_melting_point          ?

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
# 

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   12.8444(4)
_cell_length_b                   25.1664(7)
_cell_length_c                   47.1159(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.700(3)
_cell_angle_gamma                90
_cell_volume                     15223.4(8)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_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 0.0181 0.0091 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 0.0090 0.0039 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 0.0311 0.0180 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 0.0492 0.0322 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 0.2955 0.4335 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 0.0552 3.2960 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 0.3331 0.5567 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            12

# Given Formula = C50 H51 B1 N2 O6 P2 Ru1 S2 
# Dc =      1.33 Fooo =   6480.00 Mu =     42.52 M =   3041.78
# Found Formula = C52 H55 B1 N2 O6 P2 Ru1 S2 
# Dc =      1.36 FOOO =   6480.00 Mu =     42.66 M =   3125.95

_chemical_formula_sum            'C52 H55 B1 N2 O6 P2 Ru1 S2'
_chemical_formula_moiety         'C49 H49 B1 N2 O5 P2 Ru1 S2, C3 H6 O1'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         1041.98


_cell_measurement_reflns_used    3398
_cell_measurement_theta_min      3
_cell_measurement_theta_max      72
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.024
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_max          0.085

_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             6480
_exptl_absorpt_coefficient_mu    4.266

# Sheldrick geometric approximatio 0.81 0.90 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.90
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# start Validation Reply Form
_vrf_PLAT027_I                   
;
PROBLEM: _diffrn_reflns_theta_full (too) Low ............      25.30 Degree
RESPONSE: The crystals supplied were generally very small and very long exposure 
times were used for data collection as the diffraction pattern was very weak. 
The identity of the compound is clearly established and there do not appear 
to be any refinement anomalies.
;
# end Validation Reply Form

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Agilent Technologies, 2013)'
_computing_cell_refinement       'CrysAlis PRO, (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlis PRO, (Agilent Technologies, 2013)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            43623
_reflns_number_total             27038
_diffrn_reflns_av_R_equivalents  0.086
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 27038 
# Theoretical number of reflections is about 60152 


_diffrn_reflns_theta_min         3.541
_diffrn_reflns_theta_max         72.281
_diffrn_measured_fraction_theta_max 0.899

_diffrn_reflns_theta_full        25.298
_diffrn_measured_fraction_theta_full 0.965


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       57
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              30
_reflns_limit_l_min              0
_reflns_limit_l_max              57

_oxford_diffrn_Wilson_B_factor   1.79
_oxford_diffrn_Wilson_scale      1.84

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

_refine_diff_density_min         -1.52
_refine_diff_density_max         1.82


# 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>-3.0\s(I)
_refine_ls_number_reflns         26923
_refine_ls_number_restraints     0
_refine_ls_number_parameters     1797
_oxford_refine_ls_R_factor_ref   0.1437
_refine_ls_wR_factor_ref         0.1680
_refine_ls_goodness_of_fit_ref   0.9723
_refine_ls_shift/su_max          0.0027757
_refine_ls_shift/su_mean         0.0000551


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        26926
_refine_ls_R_factor_all          0.1438
_refine_ls_wR_factor_all         0.1682

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                16072
_refine_ls_R_factor_gt           0.0844
_refine_ls_wR_factor_gt          0.1377

# 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    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.126E+04 0.144E+04 869. 327. 49.9 
;

# 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
B1 B 0.3124(9) 0.6834(5) 0.5839(3) 0.0400 1.0000 Uani . . . . . .
B101 B 0.7583(9) 0.5643(5) 0.6595(2) 0.0361 1.0000 Uani . . . . . .
B201 B 0.0700(8) 0.3632(5) 0.5032(2) 0.0312 1.0000 Uani . . . . . .
N1 N 0.2112(6) 0.6416(3) 0.58047(14) 0.0326 1.0000 Uani . . . . . .
N2 N 0.1564(6) 0.9494(3) 0.53211(16) 0.0386 1.0000 Uani . . . . . .
N101 N 0.6584(6) 0.5602(3) 0.63665(16) 0.0368 1.0000 Uani . . . . . .
N102 N 0.6218(11) 0.8027(4) 0.7421(2) 0.0782 1.0000 Uani . . . . . .
N201 N 0.1629(6) 0.4035(3) 0.49219(14) 0.0282 1.0000 Uani . . . . . .
N202 N 0.1622(9) 0.2945(4) 0.65787(16) 0.0604 1.0000 Uani . . . . . .
O1 O 0.3557(5) 0.6625(3) 0.61160(15) 0.0419 1.0000 Uani . . . . . .
O2 O 0.3749(6) 0.6645(3) 0.56024(17) 0.0569 1.0000 Uani . . . . . .
O3 O 0.3100(9) 0.6137(4) 0.64879(15) 0.0842 1.0000 Uani . . . . . .
O4 O 0.3989(8) 0.5906(3) 0.5341(2) 0.0931 1.0000 Uani . . . . . .
O8 O 0.2938(5) 0.8646(3) 0.66874(11) 0.0358 1.0000 Uani . . . . . .
O101 O 0.7687(5) 0.5082(3) 0.66754(13) 0.0363 1.0000 Uani . . . . . .
O102 O 0.8421(6) 0.5799(3) 0.64031(13) 0.0502 1.0000 Uani . . . . . .
O103 O 0.6758(6) 0.4328(3) 0.66714(17) 0.0585 1.0000 Uani . . . . . .
O104 O 0.8803(8) 0.5753(3) 0.59443(15) 0.0689 1.0000 Uani . . . . . .
O108 O 0.7294(6) 0.5435(3) 0.78580(15) 0.0478 1.0000 Uani . . . . . .
O201 O -0.0225(5) 0.3974(3) 0.50142(13) 0.0345 1.0000 Uani . . . . . .
O202 O 0.0670(5) 0.3262(2) 0.47840(12) 0.0336 1.0000 Uani . . . . . .
O203 O -0.0791(5) 0.4690(3) 0.47696(13) 0.0425 1.0000 Uani . . . . . .
O204 O 0.1606(6) 0.3027(3) 0.44087(14) 0.0532 1.0000 Uani . . . . . .
O208 O 0.1313(5) 0.1426(3) 0.53413(13) 0.0367 1.0000 Uani . . . . . .
O301 O 0.6904(10) 0.4988(5) 0.5480(3) 0.1247 1.0000 Uani . . . . . .
O401 O 1.1802(15) 0.4874(6) 0.6004(5) 0.1940 1.0000 Uani . . . . . .
O501 O 0.3546(13) 0.8975(7) 0.7634(3) 0.1754 1.0000 Uani . . . . . .
P1 P 0.07327(17) 0.84469(9) 0.61330(4) 0.0240 1.0000 Uani . . . . . .
P2 P 0.43120(17) 0.87526(9) 0.59915(4) 0.0231 1.0000 Uani . . . . . .
P101 P 0.51167(18) 0.61554(10) 0.74369(4) 0.0274 1.0000 Uani . . . . . .
P102 P 0.86797(18) 0.65809(9) 0.75651(4) 0.0276 1.0000 Uani . . . . . .
P201 P -0.04057(17) 0.22301(9) 0.57957(4) 0.0235 1.0000 Uani . . . . . .
P202 P 0.31959(17) 0.24507(9) 0.56642(4) 0.0242 1.0000 Uani . . . . . .
Ru1 Ru 0.25242(5) 0.85834(3) 0.605570(12) 0.0223 1.0000 Uani . . . . . .
Ru101 Ru 0.69057(5) 0.63652(3) 0.746847(13) 0.0257 1.0000 Uani . . . . . .
Ru201 Ru 0.13864(5) 0.23806(3) 0.572086(13) 0.0224 1.0000 Uani . . . . . .
S1 S 0.21467(17) 0.85581(10) 0.55453(4) 0.0289 1.0000 Uani . . . . . .
S2 S 0.21234(18) 0.95072(9) 0.58793(4) 0.0308 1.0000 Uani . . . . . .
S101 S 0.66877(19) 0.71306(9) 0.71498(4) 0.0321 1.0000 Uani . . . . . .
S102 S 0.6389(2) 0.71663(10) 0.77477(4) 0.0367 1.0000 Uani . . . . . .
S201 S 0.13434(18) 0.31717(9) 0.60277(4) 0.0300 1.0000 Uani . . . . . .
S202 S 0.17284(19) 0.21090(10) 0.62261(4) 0.0332 1.0000 Uani . . . . . .
C1 C 0.2818(7) 0.7753(3) 0.60511(16) 0.0236 1.0000 Uani . . . . . .
C2 C 0.2845(7) 0.7431(4) 0.58318(18) 0.0322 1.0000 Uani . . . . . .
C3 C 0.2920(10) 0.6342(4) 0.6258(2) 0.0536 1.0000 Uani . . . . . .
C4 C 0.3510(9) 0.6159(4) 0.5514(2) 0.0504 1.0000 Uani . . . . . .
C5 C 0.1876(8) 0.6301(4) 0.61009(19) 0.0365 1.0000 Uani . . . . . .
C6 C 0.2570(7) 0.5952(4) 0.5658(2) 0.0336 1.0000 Uani . . . . . .
C7 C 0.1186(10) 0.6628(5) 0.5648(3) 0.0600 1.0000 Uani . . . . . .
C8 C 0.2767(6) 0.8631(4) 0.64451(18) 0.0284 1.0000 Uani . . . . . .
C11 C 0.1907(7) 0.9217(4) 0.55516(18) 0.0335 1.0000 Uani . . . . . .
C12 C 0.1539(9) 1.0069(4) 0.5323(2) 0.0456 1.0000 Uani . . . . . .
C13 C 0.1261(9) 0.9204(5) 0.5055(2) 0.0504 1.0000 Uani . . . . . .
C14 C 0.2571(10) 1.0326(5) 0.5251(2) 0.0586 1.0000 Uani . . . . . .
C15 C 0.2135(11) 0.9149(6) 0.4857(2) 0.0676 1.0000 Uani . . . . . .
C21 C 0.0408(7) 0.7795(4) 0.62738(17) 0.0264 1.0000 Uani . . . . . .
C22 C 0.0967(7) 0.7628(4) 0.65200(18) 0.0321 1.0000 Uani . . . . . .
C23 C 0.0741(8) 0.7150(4) 0.66486(19) 0.0390 1.0000 Uani . . . . . .
C24 C -0.0040(8) 0.6823(4) 0.6543(2) 0.0386 1.0000 Uani . . . . . .
C25 C -0.0588(7) 0.6980(4) 0.6301(2) 0.0374 1.0000 Uani . . . . . .
C26 C -0.0372(7) 0.7459(4) 0.61701(19) 0.0345 1.0000 Uani . . . . . .
C31 C -0.0185(7) 0.8556(4) 0.58329(16) 0.0272 1.0000 Uani . . . . . .
C32 C -0.0716(9) 0.9024(4) 0.5809(2) 0.0440 1.0000 Uani . . . . . .
C33 C -0.1403(9) 0.9126(5) 0.5574(2) 0.0590 1.0000 Uani . . . . . .
C34 C -0.1524(9) 0.8737(5) 0.53627(19) 0.0581 1.0000 Uani . . . . . .
C35 C -0.0974(8) 0.8271(4) 0.53834(19) 0.0383 1.0000 Uani . . . . . .
C36 C -0.0282(7) 0.8181(4) 0.56123(19) 0.0339 1.0000 Uani . . . . . .
C41 C 0.0137(7) 0.8861(4) 0.64075(18) 0.0285 1.0000 Uani . . . . . .
C42 C 0.0654(8) 0.9302(4) 0.6521(2) 0.0363 1.0000 Uani . . . . . .
C43 C 0.0173(9) 0.9612(4) 0.6721(2) 0.0448 1.0000 Uani . . . . . .
C44 C -0.0823(10) 0.9492(5) 0.6806(2) 0.0547 1.0000 Uani . . . . . .
C45 C -0.1334(9) 0.9061(5) 0.6691(2) 0.0518 1.0000 Uani . . . . . .
C46 C -0.0869(8) 0.8751(4) 0.6490(2) 0.0401 1.0000 Uani . . . . . .
C51 C 0.5237(7) 0.8226(4) 0.60874(17) 0.0279 1.0000 Uani . . . . . .
C52 C 0.5117(7) 0.7954(4) 0.63376(19) 0.0325 1.0000 Uani . . . . . .
C53 C 0.5853(8) 0.7587(4) 0.6432(2) 0.0390 1.0000 Uani . . . . . .
C54 C 0.6725(8) 0.7490(4) 0.6279(2) 0.0464 1.0000 Uani . . . . . .
C55 C 0.6851(8) 0.7757(5) 0.6020(2) 0.0465 1.0000 Uani . . . . . .
C56 C 0.6114(8) 0.8123(4) 0.59308(19) 0.0405 1.0000 Uani . . . . . .
C61 C 0.4693(7) 0.8921(4) 0.56290(17) 0.0284 1.0000 Uani . . . . . .
C62 C 0.5024(9) 0.9418(4) 0.5557(2) 0.0430 1.0000 Uani . . . . . .
C63 C 0.5281(10) 0.9519(5) 0.5280(2) 0.0590 1.0000 Uani . . . . . .
C64 C 0.5189(9) 0.9134(5) 0.5077(2) 0.0507 1.0000 Uani . . . . . .
C65 C 0.4856(8) 0.8651(4) 0.51457(18) 0.0382 1.0000 Uani . . . . . .
C66 C 0.4576(7) 0.8538(4) 0.54193(18) 0.0342 1.0000 Uani . . . . . .
C71 C 0.4863(7) 0.9299(4) 0.62111(18) 0.0283 1.0000 Uani . . . . . .
C72 C 0.5943(8) 0.9368(4) 0.6241(2) 0.0361 1.0000 Uani . . . . . .
C73 C 0.6342(7) 0.9764(4) 0.6413(2) 0.0380 1.0000 Uani . . . . . .
C74 C 0.5716(9) 1.0089(4) 0.6559(2) 0.0448 1.0000 Uani . . . . . .
C75 C 0.4660(8) 1.0033(4) 0.6534(2) 0.0395 1.0000 Uani . . . . . .
C76 C 0.4239(8) 0.9640(4) 0.63602(19) 0.0348 1.0000 Uani . . . . . .
C101 C 0.7195(7) 0.5892(4) 0.71139(17) 0.0290 1.0000 Uani . . . . . .
C102 C 0.7420(8) 0.6031(4) 0.68515(18) 0.0339 1.0000 Uani . . . . . .
C103 C 0.6860(8) 0.4789(4) 0.6616(2) 0.0367 1.0000 Uani . . . . . .
C104 C 0.8199(11) 0.5700(5) 0.6127(2) 0.0564 1.0000 Uani . . . . . .
C105 C 0.6025(9) 0.5131(5) 0.6477(3) 0.0594 1.0000 Uani . . . . . .
C106 C 0.7101(11) 0.5489(6) 0.6096(2) 0.0653 1.0000 Uani . . . . . .
C107 C 0.5890(12) 0.6062(6) 0.6347(3) 0.0772 1.0000 Uani . . . . . .
C108 C 0.7126(7) 0.5804(4) 0.7712(2) 0.0344 1.0000 Uani . . . . . .
C111 C 0.6412(8) 0.7518(4) 0.7434(2) 0.0400 1.0000 Uani . . . . . .
C112 C 0.5937(15) 0.8352(6) 0.7670(3) 0.0922 1.0000 Uani . . . . . .
C113 C 0.6393(13) 0.8350(6) 0.7134(3) 0.0782 1.0000 Uani . . . . . .
C114 C 0.670(2) 0.8780(8) 0.7743(4) 0.1532 1.0000 Uani . . . . . .
C115 C 0.5416(15) 0.8527(9) 0.7036(3) 0.1230 1.0000 Uani . . . . . .
C121 C 0.4761(7) 0.5552(4) 0.72434(18) 0.0331 1.0000 Uani . . . . . .
C122 C 0.5301(8) 0.5089(4) 0.7315(2) 0.0373 1.0000 Uani . . . . . .
C123 C 0.5104(10) 0.4602(4) 0.7184(2) 0.0519 1.0000 Uani . . . . . .
C124 C 0.4309(10) 0.4575(5) 0.6971(3) 0.0560 1.0000 Uani . . . . . .
C125 C 0.3765(8) 0.5026(5) 0.6901(2) 0.0479 1.0000 Uani . . . . . .
C126 C 0.3978(7) 0.5516(4) 0.70302(19) 0.0362 1.0000 Uani . . . . . .
C131 C 0.4259(7) 0.6680(4) 0.72963(18) 0.0319 1.0000 Uani . . . . . .
C132 C 0.3734(8) 0.7002(4) 0.74730(18) 0.0406 1.0000 Uani . . . . . .
C133 C 0.3142(9) 0.7424(4) 0.7372(2) 0.0478 1.0000 Uani . . . . . .
C134 C 0.3067(8) 0.7519(4) 0.7078(2) 0.0427 1.0000 Uani . . . . . .
C135 C 0.3617(8) 0.7199(4) 0.68982(18) 0.0385 1.0000 Uani . . . . . .
C136 C 0.4210(7) 0.6787(4) 0.70039(18) 0.0351 1.0000 Uani . . . . . .
C141 C 0.4513(7) 0.6022(4) 0.77824(19) 0.0327 1.0000 Uani . . . . . .
C142 C 0.5011(8) 0.6151(4) 0.80391(19) 0.0386 1.0000 Uani . . . . . .
C143 C 0.4486(9) 0.6089(4) 0.82871(19) 0.0429 1.0000 Uani . . . . . .
C144 C 0.3484(10) 0.5921(5) 0.8289(2) 0.0502 1.0000 Uani . . . . . .
C145 C 0.2973(8) 0.5799(5) 0.8032(2) 0.0483 1.0000 Uani . . . . . .
C146 C 0.3485(8) 0.5840(4) 0.7783(2) 0.0412 1.0000 Uani . . . . . .
C151 C 0.9671(7) 0.6199(4) 0.73872(17) 0.0331 1.0000 Uani . . . . . .
C152 C 0.9488(8) 0.5668(5) 0.7337(2) 0.0466 1.0000 Uani . . . . . .
C153 C 1.0229(9) 0.5356(5) 0.7205(3) 0.0560 1.0000 Uani . . . . . .
C154 C 1.1154(9) 0.5584(6) 0.7127(3) 0.0595 1.0000 Uani . . . . . .
C155 C 1.1346(9) 0.6104(5) 0.7178(2) 0.0499 1.0000 Uani . . . . . .
C156 C 1.0610(8) 0.6406(4) 0.73040(19) 0.0416 1.0000 Uani . . . . . .
C161 C 0.9049(8) 0.7270(4) 0.74983(19) 0.0377 1.0000 Uani . . . . . .
C162 C 0.9183(12) 0.7633(5) 0.7719(2) 0.0693 1.0000 Uani . . . . . .
C163 C 0.9406(16) 0.8144(6) 0.7665(3) 0.1003 1.0000 Uani . . . . . .
C164 C 0.9497(14) 0.8322(5) 0.7382(3) 0.0869 1.0000 Uani . . . . . .
C165 C 0.9371(9) 0.7967(5) 0.7168(2) 0.0521 1.0000 Uani . . . . . .
C166 C 0.9132(8) 0.7445(4) 0.72248(19) 0.0392 1.0000 Uani . . . . . .
C171 C 0.9100(7) 0.6506(4) 0.79448(16) 0.0277 1.0000 Uani . . . . . .
C172 C 1.0128(7) 0.6432(4) 0.80212(18) 0.0343 1.0000 Uani . . . . . .
C173 C 1.0442(8) 0.6429(5) 0.8309(2) 0.0445 1.0000 Uani . . . . . .
C174 C 0.9715(9) 0.6491(4) 0.85100(19) 0.0463 1.0000 Uani . . . . . .
C175 C 0.8684(8) 0.6569(4) 0.84406(19) 0.0404 1.0000 Uani . . . . . .
C176 C 0.8383(8) 0.6564(4) 0.81526(19) 0.0384 1.0000 Uani . . . . . .
C201 C 0.1130(7) 0.2855(4) 0.53584(16) 0.0262 1.0000 Uani . . . . . .
C202 C 0.0904(7) 0.3347(3) 0.53267(17) 0.0293 1.0000 Uani . . . . . .
C203 C -0.0092(8) 0.4385(4) 0.48461(17) 0.0303 1.0000 Uani . . . . . .
C204 C 0.1481(8) 0.3286(4) 0.46188(18) 0.0352 1.0000 Uani . . . . . .
C205 C 0.1021(8) 0.4448(4) 0.47573(17) 0.0328 1.0000 Uani . . . . . .
C206 C 0.2249(7) 0.3693(4) 0.47364(18) 0.0338 1.0000 Uani . . . . . .
C207 C 0.2281(7) 0.4292(4) 0.5158(2) 0.0374 1.0000 Uani . . . . . .
C208 C 0.1363(6) 0.1787(4) 0.54982(19) 0.0286 1.0000 Uani . . . . . .
C211 C 0.1555(8) 0.2759(4) 0.63127(19) 0.0391 1.0000 Uani . . . . . .
C212 C 0.1796(12) 0.2570(5) 0.6818(2) 0.0718 1.0000 Uani . . . . . .
C213 C 0.2965(14) 0.2536(7) 0.6898(3) 0.1030 1.0000 Uani . . . . . .
C214 C 0.1259(19) 0.3456(10) 0.6650(4) 0.0558 0.6500 Uani . . . . . .
C215 C 0.2205(19) 0.3800(10) 0.6663(5) 0.0794 0.6500 Uani . . . . . .
C216 C 0.178(4) 0.3543 0.6632(6) 0.0344 0.3500 Uani . . . . . .
C217 C 0.068(3) 0.3735(11) 0.6718(7) 0.0452 0.3500 Uani . . . . . .
C221 C -0.1315(7) 0.2338(4) 0.54884(17) 0.0272 1.0000 Uani . . . . . .
C222 C -0.0965(7) 0.2257(4) 0.52209(18) 0.0308 1.0000 Uani . . . . . .
C223 C -0.1622(8) 0.2354(4) 0.49830(18) 0.0363 1.0000 Uani . . . . . .
C224 C -0.2641(7) 0.2522(4) 0.5023(2) 0.0406 1.0000 Uani . . . . . .
C225 C -0.2993(7) 0.2586(5) 0.5290(2) 0.0433 1.0000 Uani . . . . . .
C226 C -0.2338(7) 0.2492(4) 0.55275(18) 0.0354 1.0000 Uani . . . . . .
C231 C -0.1004(7) 0.2640(4) 0.60689(18) 0.0312 1.0000 Uani . . . . . .
C232 C -0.1159(8) 0.2444(4) 0.63448(18) 0.0382 1.0000 Uani . . . . . .
C233 C -0.1630(9) 0.2780(5) 0.6538(2) 0.0475 1.0000 Uani . . . . . .
C234 C -0.1895(9) 0.3289(5) 0.6470(2) 0.0497 1.0000 Uani . . . . . .
C235 C -0.1702(8) 0.3480(4) 0.6206(2) 0.0433 1.0000 Uani . . . . . .
C236 C -0.1254(8) 0.3152(4) 0.60051(19) 0.0362 1.0000 Uani . . . . . .
C241 C -0.0727(7) 0.1549(3) 0.59039(16) 0.0251 1.0000 Uani . . . . . .
C242 C 0.0010(7) 0.1154(4) 0.59279(18) 0.0321 1.0000 Uani . . . . . .
C243 C -0.0237(8) 0.0630(4) 0.6000(2) 0.0367 1.0000 Uani . . . . . .
C244 C -0.1275(8) 0.0504(4) 0.6049(2) 0.0427 1.0000 Uani . . . . . .
C245 C -0.2014(8) 0.0886(4) 0.6027(2) 0.0401 1.0000 Uani . . . . . .
C246 C -0.1746(7) 0.1408(4) 0.59527(18) 0.0322 1.0000 Uani . . . . . .
C251 C 0.3620(7) 0.2631(4) 0.53062(18) 0.0279 1.0000 Uani . . . . . .
C252 C 0.3231(7) 0.2323(4) 0.50802(18) 0.0298 1.0000 Uani . . . . . .
C253 C 0.3545(7) 0.2412(4) 0.48072(18) 0.0347 1.0000 Uani . . . . . .
C254 C 0.4258(8) 0.2793(4) 0.47527(19) 0.0375 1.0000 Uani . . . . . .
C255 C 0.4640(7) 0.3114(4) 0.4972(2) 0.0390 1.0000 Uani . . . . . .
C256 C 0.4317(7) 0.3024(4) 0.52497(19) 0.0353 1.0000 Uani . . . . . .
C261 C 0.3910(7) 0.2914(4) 0.58951(19) 0.0338 1.0000 Uani . . . . . .
C262 C 0.4620(9) 0.2734(5) 0.6109(2) 0.0547 1.0000 Uani . . . . . .
C263 C 0.5114(11) 0.3101(6) 0.6280(3) 0.0714 1.0000 Uani . . . . . .
C264 C 0.4951(11) 0.3622(6) 0.6255(3) 0.0714 1.0000 Uani . . . . . .
C265 C 0.4218(11) 0.3816(5) 0.6055(3) 0.0615 1.0000 Uani . . . . . .
C266 C 0.3712(8) 0.3449(4) 0.5881(2) 0.0402 1.0000 Uani . . . . . .
C271 C 0.3906(7) 0.1827(4) 0.57132(17) 0.0286 1.0000 Uani . . . . . .
C272 C 0.4941(7) 0.1788(4) 0.56306(19) 0.0346 1.0000 Uani . . . . . .
C273 C 0.5495(7) 0.1330(4) 0.5659(2) 0.0408 1.0000 Uani . . . . . .
C274 C 0.5045(8) 0.0880(4) 0.5771(2) 0.0384 1.0000 Uani . . . . . .
C275 C 0.4015(8) 0.0900(4) 0.5849(2) 0.0375 1.0000 Uani . . . . . .
C276 C 0.3460(7) 0.1372(4) 0.58217(17) 0.0299 1.0000 Uani . . . . . .
C301 C 0.6538(15) 0.4577(8) 0.5419(3) 0.0928 1.0000 Uani . . . . . .
C302 C 0.5380(16) 0.4566(7) 0.5351(4) 0.1109 1.0000 Uani . . . . . .
C303 C 0.711(2) 0.4074(7) 0.5387(5) 0.1475 1.0000 Uani . . . . . .
C401 C 1.0921(19) 0.4787(8) 0.6065(7) 0.1281 1.0000 Uani . . . . . .
C402 C 1.055(2) 0.4920(10) 0.6356(4) 0.1477 1.0000 Uani . . . . . .
C403 C 1.0140(19) 0.4566(7) 0.5864(4) 0.1123 1.0000 Uani . . . . . .
C501 C 0.3000(18) 0.9148(9) 0.7439(4) 0.1182 1.0000 Uani . . . . . .
C502 C 0.344(2) 0.9558(8) 0.7245(4) 0.1605 1.0000 Uani . . . . . .
C503 C 0.1951(18) 0.8966(13) 0.7378(4) 0.1848 1.0000 Uani . . . . . .
H11 H 0.2946 0.7600 0.6227 0.0279 1.0000 Uiso . . . . . .
H21 H 0.2674 0.7577 0.5655 0.0391 1.0000 Uiso . . . . . .
H51 H 0.1399 0.6560 0.6174 0.0449 1.0000 Uiso . . . . . .
H52 H 0.1585 0.5944 0.6119 0.0449 1.0000 Uiso . . . . . .
H61 H 0.2772 0.5680 0.5794 0.0411 1.0000 Uiso . . . . . .
H62 H 0.2074 0.5803 0.5523 0.0409 1.0000 Uiso . . . . . .
H71 H 0.0633 0.6366 0.5652 0.0880 1.0000 Uiso . . . . . .
H72 H 0.0959 0.6947 0.5736 0.0880 1.0000 Uiso . . . . . .
H73 H 0.1365 0.6695 0.5456 0.0881 1.0000 Uiso . . . . . .
H121 H 0.1355 1.0191 0.5512 0.0540 1.0000 Uiso . . . . . .
H122 H 0.1017 1.0185 0.5186 0.0540 1.0000 Uiso . . . . . .
H131 H 0.1016 0.8855 0.5105 0.0621 1.0000 Uiso . . . . . .
H132 H 0.0707 0.9399 0.4960 0.0621 1.0000 Uiso . . . . . .
H141 H 0.2523 1.0704 0.5268 0.0890 1.0000 Uiso . . . . . .
H142 H 0.3112 1.0191 0.5378 0.0890 1.0000 Uiso . . . . . .
H143 H 0.2735 1.0231 0.5060 0.0891 1.0000 Uiso . . . . . .
H151 H 0.1912 0.8932 0.4698 0.1001 1.0000 Uiso . . . . . .
H152 H 0.2720 0.8984 0.4952 0.1000 1.0000 Uiso . . . . . .
H153 H 0.2337 0.9493 0.4790 0.1000 1.0000 Uiso . . . . . .
H221 H 0.1490 0.7844 0.6597 0.0379 1.0000 Uiso . . . . . .
H231 H 0.1130 0.7043 0.6810 0.0461 1.0000 Uiso . . . . . .
H241 H -0.0189 0.6504 0.6634 0.0448 1.0000 Uiso . . . . . .
H251 H -0.1109 0.6758 0.6225 0.0449 1.0000 Uiso . . . . . .
H261 H -0.0756 0.7556 0.6007 0.0411 1.0000 Uiso . . . . . .
H321 H -0.0636 0.9284 0.5949 0.0521 1.0000 Uiso . . . . . .
H331 H -0.1772 0.9442 0.5560 0.0679 1.0000 Uiso . . . . . .
H341 H -0.1975 0.8795 0.5207 0.0689 1.0000 Uiso . . . . . .
H351 H -0.1057 0.8010 0.5246 0.0471 1.0000 Uiso . . . . . .
H361 H 0.0107 0.7871 0.5619 0.0401 1.0000 Uiso . . . . . .
H421 H 0.1320 0.9390 0.6462 0.0429 1.0000 Uiso . . . . . .
H431 H 0.0527 0.9903 0.6801 0.0540 1.0000 Uiso . . . . . .
H441 H -0.1140 0.9705 0.6941 0.0661 1.0000 Uiso . . . . . .
H451 H -0.2000 0.8980 0.6750 0.0619 1.0000 Uiso . . . . . .
H461 H -0.1231 0.8466 0.6408 0.0488 1.0000 Uiso . . . . . .
H521 H 0.4538 0.8016 0.6445 0.0387 1.0000 Uiso . . . . . .
H531 H 0.5754 0.7406 0.6602 0.0472 1.0000 Uiso . . . . . .
H541 H 0.7227 0.7247 0.6344 0.0550 1.0000 Uiso . . . . . .
H551 H 0.7424 0.7692 0.5910 0.0571 1.0000 Uiso . . . . . .
H561 H 0.6208 0.8307 0.5761 0.0491 1.0000 Uiso . . . . . .
H621 H 0.5072 0.9688 0.5692 0.0518 1.0000 Uiso . . . . . .
H631 H 0.5523 0.9856 0.5233 0.0708 1.0000 Uiso . . . . . .
H641 H 0.5360 0.9210 0.4890 0.0600 1.0000 Uiso . . . . . .
H651 H 0.4818 0.8385 0.5008 0.0463 1.0000 Uiso . . . . . .
H661 H 0.4314 0.8202 0.5465 0.0419 1.0000 Uiso . . . . . .
H721 H 0.6391 0.9142 0.6147 0.0437 1.0000 Uiso . . . . . .
H731 H 0.7058 0.9811 0.6426 0.0449 1.0000 Uiso . . . . . .
H741 H 0.6003 1.0347 0.6678 0.0541 1.0000 Uiso . . . . . .
H751 H 0.4226 1.0263 0.6632 0.0470 1.0000 Uiso . . . . . .
H761 H 0.3517 0.9607 0.6344 0.0430 1.0000 Uiso . . . . . .
H1011 H 0.7158 0.5527 0.7148 0.0339 1.0000 Uiso . . . . . .
H1021 H 0.7495 0.6391 0.6814 0.0390 1.0000 Uiso . . . . . .
H1051 H 0.5511 0.5237 0.6612 0.0689 1.0000 Uiso . . . . . .
H1052 H 0.5684 0.4938 0.6321 0.0690 1.0000 Uiso . . . . . .
H1061 H 0.7098 0.5106 0.6062 0.0778 1.0000 Uiso . . . . . .
H1062 H 0.6733 0.5665 0.5940 0.0779 1.0000 Uiso . . . . . .
H1071 H 0.5372 0.6004 0.6201 0.1139 1.0000 Uiso . . . . . .
H1072 H 0.5564 0.6118 0.6524 0.1139 1.0000 Uiso . . . . . .
H1073 H 0.6287 0.6376 0.6300 0.1140 1.0000 Uiso . . . . . .
H1121 H 0.5895 0.8116 0.7832 0.1089 1.0000 Uiso . . . . . .
H1122 H 0.5258 0.8508 0.7633 0.1090 1.0000 Uiso . . . . . .
H1131 H 0.6850 0.8656 0.7170 0.0900 1.0000 Uiso . . . . . .
H1132 H 0.6707 0.8123 0.6995 0.0900 1.0000 Uiso . . . . . .
H1141 H 0.6466 0.8977 0.7905 0.1825 1.0000 Uiso . . . . . .
H1142 H 0.7371 0.8634 0.7784 0.1825 1.0000 Uiso . . . . . .
H1143 H 0.6742 0.9024 0.7584 0.1825 1.0000 Uiso . . . . . .
H1151 H 0.5485 0.8704 0.6859 0.1800 1.0000 Uiso . . . . . .
H1152 H 0.5130 0.8765 0.7174 0.1799 1.0000 Uiso . . . . . .
H1153 H 0.4963 0.8223 0.7013 0.1800 1.0000 Uiso . . . . . .
H1221 H 0.5820 0.5102 0.7456 0.0440 1.0000 Uiso . . . . . .
H1231 H 0.5477 0.4298 0.7234 0.0619 1.0000 Uiso . . . . . .
H1241 H 0.4154 0.4255 0.6880 0.0680 1.0000 Uiso . . . . . .
H1251 H 0.3229 0.5006 0.6763 0.0580 1.0000 Uiso . . . . . .
H1261 H 0.3604 0.5819 0.6976 0.0439 1.0000 Uiso . . . . . .
H1321 H 0.3770 0.6937 0.7670 0.0480 1.0000 Uiso . . . . . .
H1331 H 0.2787 0.7642 0.7497 0.0580 1.0000 Uiso . . . . . .
H1341 H 0.2652 0.7799 0.7006 0.0508 1.0000 Uiso . . . . . .
H1351 H 0.3583 0.7260 0.6704 0.0459 1.0000 Uiso . . . . . .
H1361 H 0.4589 0.6576 0.6881 0.0418 1.0000 Uiso . . . . . .
H1421 H 0.5692 0.6272 0.8040 0.0469 1.0000 Uiso . . . . . .
H1431 H 0.4833 0.6161 0.8458 0.0510 1.0000 Uiso . . . . . .
H1441 H 0.3136 0.5892 0.8459 0.0610 1.0000 Uiso . . . . . .
H1451 H 0.2286 0.5686 0.8030 0.0580 1.0000 Uiso . . . . . .
H1461 H 0.3146 0.5746 0.7612 0.0480 1.0000 Uiso . . . . . .
H1521 H 0.8866 0.5516 0.7391 0.0559 1.0000 Uiso . . . . . .
H1531 H 1.0107 0.4994 0.7173 0.0679 1.0000 Uiso . . . . . .
H1541 H 1.1646 0.5380 0.7036 0.0711 1.0000 Uiso . . . . . .
H1551 H 1.1985 0.6253 0.7128 0.0590 1.0000 Uiso . . . . . .
H1561 H 1.0741 0.6765 0.7335 0.0509 1.0000 Uiso . . . . . .
H1621 H 0.9122 0.7517 0.7906 0.0821 1.0000 Uiso . . . . . .
H1631 H 0.9507 0.8383 0.7813 0.1210 1.0000 Uiso . . . . . .
H1641 H 0.9639 0.8676 0.7345 0.1020 1.0000 Uiso . . . . . .
H1651 H 0.9444 0.8076 0.6981 0.0613 1.0000 Uiso . . . . . .
H1661 H 0.9026 0.7204 0.7076 0.0470 1.0000 Uiso . . . . . .
H1721 H 1.0618 0.6383 0.7883 0.0410 1.0000 Uiso . . . . . .
H1731 H 1.1143 0.6385 0.8360 0.0530 1.0000 Uiso . . . . . .
H1741 H 0.9921 0.6481 0.8701 0.0551 1.0000 Uiso . . . . . .
H1751 H 0.8194 0.6627 0.8580 0.0490 1.0000 Uiso . . . . . .
H1761 H 0.7674 0.6601 0.8103 0.0461 1.0000 Uiso . . . . . .
H2011 H 0.1188 0.2666 0.5187 0.0309 1.0000 Uiso . . . . . .
H2021 H 0.0855 0.3553 0.5488 0.0352 1.0000 Uiso . . . . . .
H2051 H 0.1279 0.4804 0.4799 0.0400 1.0000 Uiso . . . . . .
H2052 H 0.1071 0.4381 0.4556 0.0401 1.0000 Uiso . . . . . .
H2061 H 0.2810 0.3517 0.4842 0.0400 1.0000 Uiso . . . . . .
H2062 H 0.2537 0.3903 0.4585 0.0400 1.0000 Uiso . . . . . .
H2071 H 0.2774 0.4533 0.5078 0.0548 1.0000 Uiso . . . . . .
H2072 H 0.2653 0.4019 0.5262 0.0550 1.0000 Uiso . . . . . .
H2073 H 0.1837 0.4479 0.5283 0.0550 1.0000 Uiso . . . . . .
H2121 H 0.1417 0.2697 0.6980 0.0871 1.0000 Uiso . . . . . .
H2122 H 0.1537 0.2221 0.6764 0.0870 1.0000 Uiso . . . . . .
H2131 H 0.3063 0.2266 0.7043 0.1530 1.0000 Uiso . . . . . .
H2132 H 0.3199 0.2869 0.6968 0.1529 1.0000 Uiso . . . . . .
H2133 H 0.3343 0.2436 0.6735 0.1529 1.0000 Uiso . . . . . .
H2141 H 0.0923 0.3449 0.6833 0.0679 0.6500 Uiso . . . . . .
H2142 H 0.0757 0.3586 0.6508 0.0681 0.6500 Uiso . . . . . .
H2151 H 0.2028 0.4146 0.6713 0.1099 0.6500 Uiso . . . . . .
H2152 H 0.2699 0.3647 0.6796 0.1100 0.6500 Uiso . . . . . .
H2153 H 0.2512 0.3794 0.6477 0.1100 0.6500 Uiso . . . . . .
H2161 H 0.2261 0.3605 0.6785 0.0410 0.3500 Uiso . . . . . .
H2162 H 0.1973 0.3722 0.6463 0.0410 0.3500 Uiso . . . . . .
H2171 H 0.0723 0.4100 0.6777 0.0710 0.3500 Uiso . . . . . .
H2172 H 0.0432 0.3521 0.6869 0.0710 0.3500 Uiso . . . . . .
H2173 H 0.0200 0.3710 0.6557 0.0710 0.3500 Uiso . . . . . .
H2221 H -0.0285 0.2140 0.5195 0.0368 1.0000 Uiso . . . . . .
H2231 H -0.1378 0.2308 0.4800 0.0439 1.0000 Uiso . . . . . .
H2241 H -0.3083 0.2590 0.4865 0.0490 1.0000 Uiso . . . . . .
H2251 H -0.3680 0.2692 0.5316 0.0509 1.0000 Uiso . . . . . .
H2261 H -0.2587 0.2535 0.5710 0.0411 1.0000 Uiso . . . . . .
H2321 H -0.0957 0.2100 0.6397 0.0459 1.0000 Uiso . . . . . .
H2331 H -0.1776 0.2654 0.6719 0.0561 1.0000 Uiso . . . . . .
H2341 H -0.2212 0.3505 0.6603 0.0589 1.0000 Uiso . . . . . .
H2351 H -0.1867 0.3832 0.6161 0.0520 1.0000 Uiso . . . . . .
H2361 H -0.1120 0.3289 0.5826 0.0438 1.0000 Uiso . . . . . .
H2421 H 0.0702 0.1240 0.5895 0.0389 1.0000 Uiso . . . . . .
H2431 H 0.0277 0.0369 0.6013 0.0448 1.0000 Uiso . . . . . .
H2441 H -0.1456 0.0158 0.6096 0.0519 1.0000 Uiso . . . . . .
H2451 H -0.2707 0.0800 0.6061 0.0479 1.0000 Uiso . . . . . .
H2461 H -0.2259 0.1666 0.5936 0.0388 1.0000 Uiso . . . . . .
H2521 H 0.2750 0.2057 0.5113 0.0360 1.0000 Uiso . . . . . .
H2531 H 0.3273 0.2206 0.4659 0.0419 1.0000 Uiso . . . . . .
H2541 H 0.4491 0.2843 0.4568 0.0440 1.0000 Uiso . . . . . .
H2551 H 0.5114 0.3383 0.4934 0.0459 1.0000 Uiso . . . . . .
H2561 H 0.4587 0.3234 0.5397 0.0421 1.0000 Uiso . . . . . .
H2621 H 0.4736 0.2371 0.6133 0.0658 1.0000 Uiso . . . . . .
H2631 H 0.5595 0.2977 0.6418 0.0850 1.0000 Uiso . . . . . .
H2641 H 0.5323 0.3859 0.6373 0.0859 1.0000 Uiso . . . . . .
H2651 H 0.4074 0.4175 0.6041 0.0740 1.0000 Uiso . . . . . .
H2661 H 0.3219 0.3574 0.5745 0.0469 1.0000 Uiso . . . . . .
H2721 H 0.5261 0.2085 0.5554 0.0410 1.0000 Uiso . . . . . .
H2731 H 0.6190 0.1317 0.5603 0.0488 1.0000 Uiso . . . . . .
H2741 H 0.5427 0.0569 0.5792 0.0462 1.0000 Uiso . . . . . .
H2751 H 0.3689 0.0600 0.5922 0.0451 1.0000 Uiso . . . . . .
H2761 H 0.2768 0.1384 0.5879 0.0350 1.0000 Uiso . . . . . .
H3021 H 0.5072 0.4277 0.5454 0.1600 1.0000 Uiso . . . . . .
H3022 H 0.5064 0.4897 0.5405 0.1599 1.0000 Uiso . . . . . .
H3023 H 0.5265 0.4509 0.5150 0.1600 1.0000 Uiso . . . . . .
H3031 H 0.6789 0.3808 0.5503 0.2250 1.0000 Uiso . . . . . .
H3032 H 0.7818 0.4126 0.5454 0.2249 1.0000 Uiso . . . . . .
H3033 H 0.7092 0.3969 0.5195 0.2250 1.0000 Uiso . . . . . .
H4021 H 1.0100 0.4646 0.6420 0.2170 1.0000 Uiso . . . . . .
H4022 H 1.1148 0.4946 0.6487 0.2170 1.0000 Uiso . . . . . .
H4023 H 1.0192 0.5254 0.6353 0.2170 1.0000 Uiso . . . . . .
H4031 H 0.9459 0.4682 0.5918 0.1720 1.0000 Uiso . . . . . .
H4032 H 1.0176 0.4184 0.5871 0.1720 1.0000 Uiso . . . . . .
H4033 H 1.0276 0.4687 0.5677 0.1720 1.0000 Uiso . . . . . .
H5021 H 0.2892 0.9787 0.7176 0.2440 1.0000 Uiso . . . . . .
H5022 H 0.3950 0.9774 0.7349 0.2440 1.0000 Uiso . . . . . .
H5023 H 0.3769 0.9391 0.7090 0.2440 1.0000 Uiso . . . . . .
H5031 H 0.1500 0.9269 0.7369 0.2620 1.0000 Uiso . . . . . .
H5032 H 0.1748 0.8736 0.7528 0.2620 1.0000 Uiso . . . . . .
H5033 H 0.1930 0.8782 0.7202 0.2620 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.8183(13)
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
B1 . N1 . 1.675(14) yes
B1 . O1 . 1.498(13) yes
B1 . O2 . 1.473(13) yes
B1 . C2 . 1.546(15) yes
B101 . N101 . 1.653(13) yes
B101 . O101 . 1.466(13) yes
B101 . O102 . 1.479(12) yes
B101 . C102 . 1.575(14) yes
B201 . N201 . 1.661(13) yes
B201 . O201 . 1.468(12) yes
B201 . O202 . 1.494(11) yes
B201 . C202 . 1.578(13) yes
N1 . C5 . 1.466(11) yes
N1 . C6 . 1.486(11) yes
N1 . C7 . 1.480(12) yes
N2 . C11 . 1.352(11) yes
N2 . C12 . 1.448(13) yes
N2 . C13 . 1.492(13) yes
N101 . C105 . 1.487(15) yes
N101 . C106 . 1.481(13) yes
N101 . C107 . 1.461(14) yes
N102 . C111 . 1.307(13) yes
N102 . C112 . 1.483(15) yes
N102 . C113 . 1.600(17) yes
N201 . C205 . 1.501(11) yes
N201 . C206 . 1.478(11) yes
N201 . C207 . 1.515(11) yes
N202 . C211 . 1.339(12) yes
N202 . C212 . 1.481(13) yes
N202 . C214 . 1.41(2) yes
N202 . C216 . 1.539(13) yes
O1 . C3 . 1.288(13) yes
O2 . C4 . 1.326(12) yes
O3 . C3 . 1.217(12) yes
O4 . C4 . 1.215(13) yes
O8 . C8 . 1.157(9) yes
O101 . C103 . 1.316(11) yes
O102 . C104 . 1.347(12) yes
O103 . C103 . 1.199(11) yes
O104 . C104 . 1.183(13) yes
O108 . C108 . 1.174(11) yes
O201 . C203 . 1.317(10) yes
O202 . C204 . 1.321(11) yes
O203 . C203 . 1.226(10) yes
O204 . C204 . 1.200(11) yes
O208 . C208 . 1.171(11) yes
O301 . C301 . 1.169(17) yes
O401 . C401 . 1.19(2) yes
O501 . C501 . 1.219(19) yes
P1 . Ru1 . 2.365(2) yes
P1 . C21 . 1.822(9) yes
P1 . C31 . 1.834(8) yes
P1 . C41 . 1.846(9) yes
P2 . Ru1 . 2.364(2) yes
P2 . C51 . 1.828(9) yes
P2 . C61 . 1.840(8) yes
P2 . C71 . 1.850(9) yes
P101 . Ru101 . 2.358(2) yes
P101 . C121 . 1.822(10) yes
P101 . C131 . 1.832(9) yes
P101 . C141 . 1.854(9) yes
P102 . Ru101 . 2.373(2) yes
P102 . C151 . 1.820(10) yes
P102 . C161 . 1.828(10) yes
P102 . C171 . 1.863(8) yes
P201 . Ru201 . 2.370(2) yes
P201 . C221 . 1.853(8) yes
P201 . C231 . 1.836(10) yes
P201 . C241 . 1.839(9) yes
P202 . Ru201 . 2.354(2) yes
P202 . C251 . 1.845(9) yes
P202 . C261 . 1.823(9) yes
P202 . C271 . 1.826(10) yes
Ru1 . S1 . 2.440(2) yes
Ru1 . S2 . 2.517(2) yes
Ru1 . C1 . 2.123(8) yes
Ru1 . C8 . 1.856(8) yes
Ru101 . S101 . 2.453(2) yes
Ru101 . S102 . 2.508(2) yes
Ru101 . C101 . 2.094(9) yes
Ru101 . C108 . 1.835(11) yes
Ru201 . S201 . 2.462(2) yes
Ru201 . S202 . 2.503(2) yes
Ru201 . C201 . 2.101(8) yes
Ru201 . C208 . 1.825(10) yes
S1 . C11 . 1.688(10) yes
S2 . C11 . 1.723(9) yes
S101 . C111 . 1.703(10) yes
S102 . C111 . 1.723(10) yes
S201 . C211 . 1.713(10) yes
S202 . C211 . 1.701(10) yes
C1 . C2 . 1.315(12) yes
C1 . H11 . 0.923 no
C2 . H21 . 0.930 no
C3 . C5 . 1.515(15) yes
C4 . C6 . 1.497(14) yes
C5 . H51 . 0.966 no
C5 . H52 . 0.978 no
C6 . H61 . 0.969 no
C6 . H62 . 0.965 no
C7 . H71 . 0.969 no
C7 . H72 . 0.954 no
C7 . H73 . 0.957 no
C12 . C14 . 1.521(17) yes
C12 . H121 . 0.977 no
C12 . H122 . 0.961 no
C13 . C15 . 1.487(16) yes
C13 . H131 . 0.964 no
C13 . H132 . 0.966 no
C14 . H141 . 0.957 no
C14 . H142 . 0.964 no
C14 . H143 . 0.961 no
C15 . H151 . 0.965 no
C15 . H152 . 0.956 no
C15 . H153 . 0.962 no
C21 . C22 . 1.410(11) yes
C21 . C26 . 1.390(12) yes
C22 . C23 . 1.381(13) yes
C22 . H221 . 0.929 no
C23 . C24 . 1.380(13) yes
C23 . H231 . 0.939 no
C24 . C25 . 1.378(13) yes
C24 . H241 . 0.932 no
C25 . C26 . 1.386(13) yes
C25 . H251 . 0.934 no
C26 . H261 . 0.932 no
C31 . C32 . 1.363(13) yes
C31 . C36 . 1.407(12) yes
C32 . C33 . 1.420(13) yes
C32 . H321 . 0.932 no
C33 . C34 . 1.403(15) yes
C33 . H331 . 0.925 no
C34 . C35 . 1.370(15) yes
C34 . H341 . 0.932 no
C35 . C36 . 1.396(12) yes
C35 . H351 . 0.927 no
C36 . H361 . 0.926 no
C41 . C42 . 1.391(13) yes
C41 . C46 . 1.388(13) yes
C42 . C43 . 1.385(13) yes
C42 . H421 . 0.933 no
C43 . C44 . 1.385(16) yes
C43 . H431 . 0.935 no
C44 . C45 . 1.372(17) yes
C44 . H441 . 0.932 no
C45 . C46 . 1.377(14) yes
C45 . H451 . 0.930 no
C46 . H461 . 0.932 no
C51 . C52 . 1.376(12) yes
C51 . C56 . 1.389(12) yes
C52 . C53 . 1.386(12) yes
C52 . H521 . 0.926 no
C53 . C54 . 1.371(14) yes
C53 . H531 . 0.931 no
C54 . C55 . 1.407(14) yes
C54 . H541 . 0.934 no
C55 . C56 . 1.377(13) yes
C55 . H551 . 0.927 no
C56 . H561 . 0.938 no
C61 . C62 . 1.365(13) yes
C61 . C66 . 1.386(12) yes
C62 . C63 . 1.380(13) yes
C62 . H621 . 0.933 no
C63 . C64 . 1.362(16) yes
C63 . H631 . 0.932 no
C64 . C65 . 1.332(15) yes
C64 . H641 . 0.937 no
C65 . C66 . 1.378(12) yes
C65 . H651 . 0.932 no
C66 . H661 . 0.937 no
C71 . C72 . 1.400(13) yes
C71 . C76 . 1.380(13) yes
C72 . C73 . 1.375(13) yes
C72 . H721 . 0.931 no
C73 . C74 . 1.347(15) yes
C73 . H731 . 0.927 no
C74 . C75 . 1.365(14) yes
C74 . H741 . 0.928 no
C75 . C76 . 1.382(13) yes
C75 . H751 . 0.935 no
C76 . H761 . 0.932 no
C101 . C102 . 1.325(12) yes
C101 . H1011 . 0.932 no
C102 . H1021 . 0.927 no
C103 . C105 . 1.510(15) yes
C104 . C106 . 1.510(17) yes
C105 . H1051 . 0.968 no
C105 . H1052 . 0.972 no
C106 . H1061 . 0.979 no
C106 . H1062 . 0.969 no
C107 . H1071 . 0.954 no
C107 . H1072 . 0.954 no
C107 . H1073 . 0.970 no
C112 . C114 . 1.49(3) yes
C112 . H1121 . 0.969 no
C112 . H1122 . 0.968 no
C113 . C115 . 1.40(2) yes
C113 . H1131 . 0.979 no
C113 . H1132 . 0.966 no
C114 . H1141 . 0.964 no
C114 . H1142 . 0.953 no
C114 . H1143 . 0.970 no
C115 . H1151 . 0.952 no
C115 . H1152 . 0.961 no
C115 . H1153 . 0.965 no
C121 . C122 . 1.393(13) yes
C121 . C126 . 1.403(12) yes
C122 . C123 . 1.391(14) yes
C122 . H1221 . 0.930 no
C123 . C124 . 1.411(16) yes
C123 . H1231 . 0.930 no
C124 . C125 . 1.367(16) yes
C124 . H1241 . 0.933 no
C125 . C126 . 1.400(14) yes
C125 . H1251 . 0.932 no
C126 . H1261 . 0.933 no
C131 . C132 . 1.355(13) yes
C131 . C136 . 1.403(12) yes
C132 . C133 . 1.383(13) yes
C132 . H1321 . 0.943 no
C133 . C134 . 1.405(13) yes
C133 . H1331 . 0.935 no
C134 . C135 . 1.378(14) yes
C134 . H1341 . 0.939 no
C135 . C136 . 1.372(13) yes
C135 . H1351 . 0.929 no
C136 . H1361 . 0.933 no
C141 . C142 . 1.390(13) yes
C141 . C146 . 1.398(14) yes
C142 . C143 . 1.376(13) yes
C142 . H1421 . 0.925 no
C143 . C144 . 1.355(15) yes
C143 . H1431 . 0.929 no
C144 . C145 . 1.395(15) yes
C144 . H1441 . 0.929 no
C145 . C146 . 1.366(13) yes
C145 . H1451 . 0.926 no
C146 . H1461 . 0.936 no
C151 . C152 . 1.376(14) yes
C151 . C156 . 1.381(13) yes
C152 . C153 . 1.394(14) yes
C152 . H1521 . 0.927 no
C153 . C154 . 1.381(17) yes
C153 . H1531 . 0.936 no
C154 . C155 . 1.351(16) yes
C154 . H1541 . 0.928 no
C155 . C156 . 1.364(14) yes
C155 . H1551 . 0.938 no
C156 . H1561 . 0.929 no
C161 . C162 . 1.392(15) yes
C161 . C166 . 1.368(12) yes
C162 . C163 . 1.345(17) yes
C162 . H1621 . 0.932 no
C163 . C164 . 1.413(18) yes
C163 . H1631 . 0.927 no
C164 . C165 . 1.355(17) yes
C164 . H1641 . 0.928 no
C165 . C166 . 1.378(15) yes
C165 . H1651 . 0.928 no
C166 . H1661 . 0.934 no
C171 . C172 . 1.371(12) yes
C171 . C176 . 1.371(12) yes
C172 . C173 . 1.405(12) yes
C172 . H1721 . 0.928 no
C173 . C174 . 1.356(14) yes
C173 . H1731 . 0.931 no
C174 . C175 . 1.369(14) yes
C174 . H1741 . 0.931 no
C175 . C176 . 1.400(12) yes
C175 . H1751 . 0.933 no
C176 . H1761 . 0.938 no
C201 . C202 . 1.281(12) yes
C201 . H2011 . 0.942 no
C202 . H2021 . 0.924 no
C203 . C205 . 1.511(13) yes
C204 . C206 . 1.516(14) yes
C205 . H2051 . 0.974 no
C205 . H2052 . 0.965 no
C206 . H2061 . 0.969 no
C206 . H2062 . 0.969 no
C207 . H2071 . 0.961 no
C207 . H2072 . 0.962 no
C207 . H2073 . 0.958 no
C212 . C213 . 1.54(2) yes
C212 . H2121 . 0.971 no
C212 . H2122 . 0.970 no
C213 . H2131 . 0.971 no
C213 . H2132 . 0.947 no
C213 . H2133 . 0.954 no
C214 . C215 . 1.49(3) yes
C214 . H2141 . 0.975 no
C214 . H2142 . 0.971 no
C215 . H2151 . 0.932 no
C215 . H2152 . 0.961 no
C215 . H2153 . 0.971 no
C216 . C217 . 1.55(5) yes
C216 . H2161 . 0.949 no
C216 . H2162 . 0.959 no
C217 . H2171 . 0.962 no
C217 . H2172 . 0.955 no
C217 . H2173 . 0.967 no
C221 . C222 . 1.366(12) yes
C221 . C226 . 1.388(12) yes
C222 . C223 . 1.404(12) yes
C222 . H2221 . 0.934 no
C223 . C224 . 1.394(13) yes
C223 . H2231 . 0.933 no
C224 . C225 . 1.360(14) yes
C224 . H2241 . 0.936 no
C225 . C226 . 1.400(12) yes
C225 . H2251 . 0.933 no
C226 . H2261 . 0.935 no
C231 . C232 . 1.410(12) yes
C231 . C236 . 1.360(13) yes
C232 . C233 . 1.393(13) yes
C232 . H2321 . 0.935 no
C233 . C234 . 1.363(15) yes
C233 . H2331 . 0.935 no
C234 . C235 . 1.366(14) yes
C234 . H2341 . 0.932 no
C235 . C236 . 1.392(13) yes
C235 . H2351 . 0.934 no
C236 . H2361 . 0.931 no
C241 . C242 . 1.374(12) yes
C241 . C246 . 1.383(12) yes
C242 . C243 . 1.400(13) yes
C242 . H2421 . 0.933 no
C243 . C244 . 1.396(13) yes
C243 . H2431 . 0.932 no
C244 . C245 . 1.352(14) yes
C244 . H2441 . 0.929 no
C245 . C246 . 1.405(13) yes
C245 . H2451 . 0.935 no
C246 . H2461 . 0.927 no
C251 . C252 . 1.398(12) yes
C251 . C256 . 1.365(13) yes
C252 . C253 . 1.377(12) yes
C252 . H2521 . 0.927 no
C253 . C254 . 1.355(13) yes
C253 . H2531 . 0.931 no
C254 . C255 . 1.391(14) yes
C254 . H2541 . 0.940 no
C255 . C256 . 1.402(13) yes
C255 . H2551 . 0.932 no
C256 . H2561 . 0.931 no
C261 . C262 . 1.414(14) yes
C261 . C266 . 1.371(13) yes
C262 . C263 . 1.369(15) yes
C262 . H2621 . 0.932 no
C263 . C264 . 1.333(19) yes
C263 . H2631 . 0.936 no
C264 . C265 . 1.402(18) yes
C264 . H2641 . 0.936 no
C265 . C266 . 1.385(14) yes
C265 . H2651 . 0.924 no
C266 . H2661 . 0.942 no
C271 . C272 . 1.399(12) yes
C271 . C276 . 1.386(13) yes
C272 . C273 . 1.359(13) yes
C272 . H2721 . 0.933 no
C273 . C274 . 1.382(14) yes
C273 . H2731 . 0.938 no
C274 . C275 . 1.386(14) yes
C274 . H2741 . 0.929 no
C275 . C276 . 1.388(13) yes
C275 . H2751 . 0.933 no
C276 . H2761 . 0.938 no
C301 . C302 . 1.51(2) yes
C301 . C303 . 1.47(2) yes
C302 . H3021 . 0.966 no
C302 . H3022 . 0.965 no
C302 . H3023 . 0.963 no
C303 . H3031 . 0.963 no
C303 . H3032 . 0.965 no
C303 . H3033 . 0.942 no
C401 . C402 . 1.50(3) yes
C401 . C403 . 1.47(3) yes
C402 . H4021 . 0.956 no
C402 . H4022 . 0.968 no
C402 . H4023 . 0.960 no
C403 . H4031 . 0.962 no
C403 . H4032 . 0.962 no
C403 . H4033 . 0.956 no
C501 . C502 . 1.50(3) yes
C501 . C503 . 1.44(3) yes
C502 . H5021 . 0.957 no
C502 . H5022 . 0.974 no
C502 . H5023 . 0.954 no
C503 . H5031 . 0.958 no
C503 . H5032 . 0.956 no
C503 . H5033 . 0.951 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
N1 . B1 . O1 . 97.6(8) yes
N1 . B1 . O2 . 99.3(8) yes
O1 . B1 . O2 . 110.4(9) yes
N1 . B1 . C2 . 115.4(9) yes
O1 . B1 . C2 . 116.2(9) yes
O2 . B1 . C2 . 115.4(9) yes
N101 . B101 . O101 . 100.0(8) yes
N101 . B101 . O102 . 100.6(7) yes
O101 . B101 . O102 . 110.6(9) yes
N101 . B101 . C102 . 114.8(9) yes
O101 . B101 . C102 . 114.3(8) yes
O102 . B101 . C102 . 114.8(9) yes
N201 . B201 . O201 . 102.2(8) yes
N201 . B201 . O202 . 98.1(7) yes
O201 . B201 . O202 . 108.6(7) yes
N201 . B201 . C202 . 116.8(7) yes
O201 . B201 . C202 . 115.4(8) yes
O202 . B201 . C202 . 113.8(8) yes
B1 . N1 . C5 . 102.3(7) yes
B1 . N1 . C6 . 102.8(7) yes
C5 . N1 . C6 . 112.4(7) yes
B1 . N1 . C7 . 115.6(8) yes
C5 . N1 . C7 . 111.1(8) yes
C6 . N1 . C7 . 112.0(7) yes
C11 . N2 . C12 . 121.0(8) yes
C11 . N2 . C13 . 119.6(8) yes
C12 . N2 . C13 . 119.3(8) yes
B101 . N101 . C105 . 101.3(8) yes
B101 . N101 . C106 . 102.2(8) yes
C105 . N101 . C106 . 112.3(9) yes
B101 . N101 . C107 . 116.9(8) yes
C105 . N101 . C107 . 110.7(10) yes
C106 . N101 . C107 . 112.8(9) yes
C111 . N102 . C112 . 123.5(10) yes
C111 . N102 . C113 . 120.5(10) yes
C112 . N102 . C113 . 115.7(9) yes
B201 . N201 . C205 . 102.5(7) yes
B201 . N201 . C206 . 103.5(7) yes
C205 . N201 . C206 . 112.3(6) yes
B201 . N201 . C207 . 114.7(7) yes
C205 . N201 . C207 . 110.6(7) yes
C206 . N201 . C207 . 112.7(7) yes
C211 . N202 . C212 . 119.6(9) yes
C211 . N202 . C214 . 121.9(11) yes
C212 . N202 . C214 . 116.2(11) yes
C211 . N202 . C216 . 120.1(13) yes
C212 . N202 . C216 . 118.8(14) yes
B1 . O1 . C3 . 114.8(8) yes
B1 . O2 . C4 . 114.3(9) yes
B101 . O101 . C103 . 114.6(8) yes
B101 . O102 . C104 . 113.8(9) yes
B201 . O201 . C203 . 112.1(7) yes
B201 . O202 . C204 . 115.4(8) yes
Ru1 . P1 . C21 . 114.9(3) yes
Ru1 . P1 . C31 . 117.7(3) yes
C21 . P1 . C31 . 105.5(4) yes
Ru1 . P1 . C41 . 116.8(3) yes
C21 . P1 . C41 . 98.6(4) yes
C31 . P1 . C41 . 100.7(4) yes
Ru1 . P2 . C51 . 117.7(3) yes
Ru1 . P2 . C61 . 116.5(3) yes
C51 . P2 . C61 . 102.0(4) yes
Ru1 . P2 . C71 . 114.8(3) yes
C51 . P2 . C71 . 99.6(4) yes
C61 . P2 . C71 . 103.8(4) yes
Ru101 . P101 . C121 . 116.6(3) yes
Ru101 . P101 . C131 . 115.8(3) yes
C121 . P101 . C131 . 106.3(4) yes
Ru101 . P101 . C141 . 114.7(3) yes
C121 . P101 . C141 . 100.5(4) yes
C131 . P101 . C141 . 100.7(4) yes
Ru101 . P102 . C151 . 118.2(3) yes
Ru101 . P102 . C161 . 115.9(3) yes
C151 . P102 . C161 . 103.5(5) yes
Ru101 . P102 . C171 . 114.2(3) yes
C151 . P102 . C171 . 101.7(4) yes
C161 . P102 . C171 . 101.0(4) yes
Ru201 . P201 . C221 . 116.9(3) yes
Ru201 . P201 . C231 . 116.3(3) yes
C221 . P201 . C231 . 101.4(4) yes
Ru201 . P201 . C241 . 114.6(3) yes
C221 . P201 . C241 . 102.2(4) yes
C231 . P201 . C241 . 103.2(4) yes
Ru201 . P202 . C251 . 116.2(3) yes
Ru201 . P202 . C261 . 117.5(3) yes
C251 . P202 . C261 . 103.4(4) yes
Ru201 . P202 . C271 . 114.4(3) yes
C251 . P202 . C271 . 99.6(4) yes
C261 . P202 . C271 . 103.5(4) yes
P1 . Ru1 . P2 . 177.50(8) yes
P1 . Ru1 . S1 . 88.98(7) yes
P2 . Ru1 . S1 . 92.52(7) yes
P1 . Ru1 . S2 . 89.69(8) yes
P2 . Ru1 . S2 . 88.92(8) yes
S1 . Ru1 . S2 . 70.49(8) yes
P1 . Ru1 . C1 . 91.9(2) yes
P2 . Ru1 . C1 . 90.1(2) yes
S1 . Ru1 . C1 . 89.7(2) yes
S2 . Ru1 . C1 . 160.1(2) yes
P1 . Ru1 . C8 . 89.6(3) yes
P2 . Ru1 . C8 . 88.8(3) yes
S1 . Ru1 . C8 . 177.2(3) yes
S2 . Ru1 . C8 . 107.1(3) yes
C1 . Ru1 . C8 . 92.8(4) yes
P102 . Ru101 . P101 . 172.55(8) yes
P102 . Ru101 . S101 . 91.68(8) yes
P101 . Ru101 . S101 . 92.51(8) yes
P102 . Ru101 . S102 . 89.04(8) yes
P101 . Ru101 . S102 . 86.58(9) yes
S101 . Ru101 . S102 . 70.29(8) yes
P102 . Ru101 . C101 . 95.2(3) yes
P101 . Ru101 . C101 . 91.0(2) yes
S101 . Ru101 . C101 . 88.8(2) yes
S102 . Ru101 . C101 . 158.8(2) yes
P102 . Ru101 . C108 . 85.8(3) yes
P101 . Ru101 . C108 . 89.9(3) yes
S101 . Ru101 . C108 . 177.5(3) yes
S102 . Ru101 . C108 . 109.2(3) yes
C101 . Ru101 . C108 . 91.9(4) yes
P201 . Ru201 . P202 . 174.66(8) yes
P201 . Ru201 . S201 . 90.17(8) yes
P202 . Ru201 . S201 . 92.61(8) yes
P201 . Ru201 . S202 . 87.63(8) yes
P202 . Ru201 . S202 . 88.99(8) yes
S201 . Ru201 . S202 . 70.65(8) yes
P201 . Ru201 . C201 . 94.7(2) yes
P202 . Ru201 . C201 . 89.8(2) yes
S201 . Ru201 . C201 . 90.7(3) yes
S202 . Ru201 . C201 . 161.2(3) yes
P201 . Ru201 . C208 . 87.4(3) yes
P202 . Ru201 . C208 . 89.7(3) yes
S201 . Ru201 . C208 . 177.6(3) yes
S202 . Ru201 . C208 . 108.8(3) yes
C201 . Ru201 . C208 . 89.9(4) yes
Ru1 . S1 . C11 . 89.3(3) yes
Ru1 . S2 . C11 . 86.0(3) yes
Ru101 . S101 . C111 . 89.4(3) yes
Ru101 . S102 . C111 . 87.2(3) yes
Ru201 . S201 . C211 . 87.9(3) yes
Ru201 . S202 . C211 . 86.9(3) yes
Ru1 . C1 . C2 . 128.6(6) yes
Ru1 . C1 . H11 . 115.5 no
C2 . C1 . H11 . 115.9 no
B1 . C2 . C1 . 126.4(8) yes
B1 . C2 . H21 . 116.8 no
C1 . C2 . H21 . 116.8 no
O1 . C3 . O3 . 126.1(12) yes
O1 . C3 . C5 . 110.6(8) yes
O3 . C3 . C5 . 123.3(12) yes
O2 . C4 . O4 . 125.2(11) yes
O2 . C4 . C6 . 111.0(9) yes
O4 . C4 . C6 . 123.8(11) yes
C3 . C5 . N1 . 104.2(8) yes
C3 . C5 . H51 . 110.1 no
N1 . C5 . H51 . 110.8 no
C3 . C5 . H52 . 110.8 no
N1 . C5 . H52 . 110.8 no
H51 . C5 . H52 . 110.0 no
C4 . C6 . N1 . 105.9(8) yes
C4 . C6 . H61 . 110.0 no
N1 . C6 . H61 . 110.5 no
C4 . C6 . H62 . 111.0 no
N1 . C6 . H62 . 110.6 no
H61 . C6 . H62 . 108.8 no
N1 . C7 . H71 . 108.9 no
N1 . C7 . H72 . 109.8 no
H71 . C7 . H72 . 109.3 no
N1 . C7 . H73 . 108.9 no
H71 . C7 . H73 . 109.6 no
H72 . C7 . H73 . 110.4 no
O8 . C8 . Ru1 . 177.8(8) yes
S2 . C11 . N2 . 122.9(8) yes
S2 . C11 . S1 . 114.0(5) yes
N2 . C11 . S1 . 123.1(7) yes
N2 . C12 . C14 . 113.8(9) yes
N2 . C12 . H121 . 109.0 no
C14 . C12 . H121 . 107.8 no
N2 . C12 . H122 . 108.4 no
C14 . C12 . H122 . 108.4 no
H121 . C12 . H122 . 109.4 no
N2 . C13 . C15 . 112.8(10) yes
N2 . C13 . H131 . 108.7 no
C15 . C13 . H131 . 109.0 no
N2 . C13 . H132 . 108.2 no
C15 . C13 . H132 . 108.4 no
H131 . C13 . H132 . 109.7 no
C12 . C14 . H141 . 110.2 no
C12 . C14 . H142 . 109.3 no
H141 . C14 . H142 . 110.2 no
C12 . C14 . H143 . 108.6 no
H141 . C14 . H143 . 109.9 no
H142 . C14 . H143 . 108.6 no
C13 . C15 . H151 . 109.1 no
C13 . C15 . H152 . 110.2 no
H151 . C15 . H152 . 109.3 no
C13 . C15 . H153 . 109.8 no
H151 . C15 . H153 . 109.1 no
H152 . C15 . H153 . 109.3 no
P1 . C21 . C22 . 116.9(7) yes
P1 . C21 . C26 . 126.2(6) yes
C22 . C21 . C26 . 116.8(8) yes
C21 . C22 . C23 . 120.8(8) yes
C21 . C22 . H221 . 119.4 no
C23 . C22 . H221 . 119.8 no
C22 . C23 . C24 . 121.5(9) yes
C22 . C23 . H231 . 119.6 no
C24 . C23 . H231 . 119.0 no
C23 . C24 . C25 . 118.3(9) yes
C23 . C24 . H241 . 120.3 no
C25 . C24 . H241 . 121.3 no
C24 . C25 . C26 . 120.9(9) yes
C24 . C25 . H251 . 119.3 no
C26 . C25 . H251 . 119.8 no
C21 . C26 . C25 . 121.7(8) yes
C21 . C26 . H261 . 119.1 no
C25 . C26 . H261 . 119.2 no
P1 . C31 . C32 . 120.1(7) yes
P1 . C31 . C36 . 120.7(7) yes
C32 . C31 . C36 . 119.0(8) yes
C31 . C32 . C33 . 121.3(9) yes
C31 . C32 . H321 . 120.3 no
C33 . C32 . H321 . 118.5 no
C32 . C33 . C34 . 118.6(10) yes
C32 . C33 . H331 . 121.0 no
C34 . C33 . H331 . 120.4 no
C33 . C34 . C35 . 120.2(9) yes
C33 . C34 . H341 . 120.0 no
C35 . C34 . H341 . 119.8 no
C34 . C35 . C36 . 120.5(9) yes
C34 . C35 . H351 . 120.6 no
C36 . C35 . H351 . 118.9 no
C31 . C36 . C35 . 120.2(9) yes
C31 . C36 . H361 . 120.3 no
C35 . C36 . H361 . 119.4 no
P1 . C41 . C42 . 121.1(7) yes
P1 . C41 . C46 . 119.4(7) yes
C42 . C41 . C46 . 119.4(9) yes
C41 . C42 . C43 . 119.6(9) yes
C41 . C42 . H421 . 120.5 no
C43 . C42 . H421 . 120.0 no
C42 . C43 . C44 . 120.7(10) yes
C42 . C43 . H431 . 119.5 no
C44 . C43 . H431 . 119.9 no
C43 . C44 . C45 . 119.4(10) yes
C43 . C44 . H441 . 119.9 no
C45 . C44 . H441 . 120.7 no
C44 . C45 . C46 . 120.6(11) yes
C44 . C45 . H451 . 119.2 no
C46 . C45 . H451 . 120.2 no
C41 . C46 . C45 . 120.3(10) yes
C41 . C46 . H461 . 119.7 no
C45 . C46 . H461 . 120.0 no
P2 . C51 . C52 . 119.0(7) yes
P2 . C51 . C56 . 122.4(7) yes
C52 . C51 . C56 . 118.4(9) yes
C51 . C52 . C53 . 120.9(9) yes
C51 . C52 . H521 . 119.8 no
C53 . C52 . H521 . 119.3 no
C52 . C53 . C54 . 120.6(9) yes
C52 . C53 . H531 . 119.4 no
C54 . C53 . H531 . 119.9 no
C53 . C54 . C55 . 119.2(9) yes
C53 . C54 . H541 . 120.7 no
C55 . C54 . H541 . 120.1 no
C54 . C55 . C56 . 119.2(9) yes
C54 . C55 . H551 . 120.9 no
C56 . C55 . H551 . 119.8 no
C51 . C56 . C55 . 121.6(9) yes
C51 . C56 . H561 . 119.2 no
C55 . C56 . H561 . 119.2 no
P2 . C61 . C62 . 122.4(7) yes
P2 . C61 . C66 . 118.4(7) yes
C62 . C61 . C66 . 119.1(8) yes
C61 . C62 . C63 . 119.3(10) yes
C61 . C62 . H621 . 120.8 no
C63 . C62 . H621 . 119.9 no
C62 . C63 . C64 . 120.9(10) yes
C62 . C63 . H631 . 118.8 no
C64 . C63 . H631 . 120.3 no
C63 . C64 . C65 . 120.1(9) yes
C63 . C64 . H641 . 119.8 no
C65 . C64 . H641 . 120.1 no
C64 . C65 . C66 . 120.6(9) yes
C64 . C65 . H651 . 119.8 no
C66 . C65 . H651 . 119.6 no
C61 . C66 . C65 . 119.9(9) yes
C61 . C66 . H661 . 119.8 no
C65 . C66 . H661 . 120.3 no
P2 . C71 . C72 . 120.6(7) yes
P2 . C71 . C76 . 121.9(7) yes
C72 . C71 . C76 . 117.4(9) yes
C71 . C72 . C73 . 120.0(9) yes
C71 . C72 . H721 . 120.1 no
C73 . C72 . H721 . 120.0 no
C72 . C73 . C74 . 121.5(9) yes
C72 . C73 . H731 . 118.7 no
C74 . C73 . H731 . 119.8 no
C73 . C74 . C75 . 120.0(9) yes
C73 . C74 . H741 . 120.0 no
C75 . C74 . H741 . 119.9 no
C74 . C75 . C76 . 119.7(10) yes
C74 . C75 . H751 . 120.0 no
C76 . C75 . H751 . 120.4 no
C75 . C76 . C71 . 121.5(9) yes
C75 . C76 . H761 . 118.9 no
C71 . C76 . H761 . 119.7 no
Ru101 . C101 . C102 . 129.9(7) yes
Ru101 . C101 . H1011 . 114.4 no
C102 . C101 . H1011 . 115.7 no
B101 . C102 . C101 . 126.1(9) yes
B101 . C102 . H1021 . 116.4 no
C101 . C102 . H1021 . 117.5 no
O101 . C103 . O103 . 126.1(10) yes
O101 . C103 . C105 . 109.4(9) yes
O103 . C103 . C105 . 124.5(10) yes
O102 . C104 . O104 . 123.9(12) yes
O102 . C104 . C106 . 109.1(9) yes
O104 . C104 . C106 . 126.9(11) yes
C103 . C105 . N101 . 105.2(8) yes
C103 . C105 . H1051 . 111.1 no
N101 . C105 . H1051 . 110.8 no
C103 . C105 . H1052 . 109.9 no
N101 . C105 . H1052 . 110.3 no
H1051 . C105 . H1052 . 109.4 no
C104 . C106 . N101 . 107.0(9) yes
C104 . C106 . H1061 . 111.2 no
N101 . C106 . H1061 . 109.4 no
C104 . C106 . H1062 . 110.2 no
N101 . C106 . H1062 . 110.1 no
H1061 . C106 . H1062 . 108.9 no
N101 . C107 . H1071 . 109.5 no
N101 . C107 . H1072 . 110.2 no
H1071 . C107 . H1072 . 109.7 no
N101 . C107 . H1073 . 109.6 no
H1071 . C107 . H1073 . 108.6 no
H1072 . C107 . H1073 . 109.2 no
O108 . C108 . Ru101 . 176.9(8) yes
S102 . C111 . S101 . 113.0(6) yes
S102 . C111 . N102 . 122.5(8) yes
S101 . C111 . N102 . 124.5(8) yes
N102 . C112 . C114 . 114.1(16) yes
N102 . C112 . H1121 . 107.9 no
C114 . C112 . H1121 . 108.2 no
N102 . C112 . H1122 . 108.6 no
C114 . C112 . H1122 . 109.3 no
H1121 . C112 . H1122 . 108.6 no
N102 . C113 . C115 . 107.0(14) yes
N102 . C113 . H1131 . 110.4 no
C115 . C113 . H1131 . 109.6 no
N102 . C113 . H1132 . 110.1 no
C115 . C113 . H1132 . 110.9 no
H1131 . C113 . H1132 . 108.9 no
C112 . C114 . H1141 . 109.7 no
C112 . C114 . H1142 . 110.5 no
H1141 . C114 . H1142 . 109.7 no
C112 . C114 . H1143 . 109.3 no
H1141 . C114 . H1143 . 108.3 no
H1142 . C114 . H1143 . 109.2 no
C113 . C115 . H1151 . 109.3 no
C113 . C115 . H1152 . 109.6 no
H1151 . C115 . H1152 . 110.2 no
C113 . C115 . H1153 . 108.5 no
H1151 . C115 . H1153 . 110.1 no
H1152 . C115 . H1153 . 109.2 no
P101 . C121 . C122 . 117.4(7) yes
P101 . C121 . C126 . 125.1(8) yes
C122 . C121 . C126 . 117.4(9) yes
C121 . C122 . C123 . 123.2(10) yes
C121 . C122 . H1221 . 119.0 no
C123 . C122 . H1221 . 117.8 no
C122 . C123 . C124 . 118.4(10) yes
C122 . C123 . H1231 . 121.9 no
C124 . C123 . H1231 . 119.7 no
C123 . C124 . C125 . 119.1(11) yes
C123 . C124 . H1241 . 120.6 no
C125 . C124 . H1241 . 120.3 no
C124 . C125 . C126 . 122.3(10) yes
C124 . C125 . H1251 . 119.1 no
C126 . C125 . H1251 . 118.6 no
C121 . C126 . C125 . 119.6(10) yes
C121 . C126 . H1261 . 119.8 no
C125 . C126 . H1261 . 120.6 no
P101 . C131 . C132 . 120.9(7) yes
P101 . C131 . C136 . 120.1(7) yes
C132 . C131 . C136 . 118.8(9) yes
C131 . C132 . C133 . 121.6(9) yes
C131 . C132 . H1321 . 119.4 no
C133 . C132 . H1321 . 119.0 no
C132 . C133 . C134 . 119.5(9) yes
C132 . C133 . H1331 . 120.3 no
C134 . C133 . H1331 . 120.2 no
C133 . C134 . C135 . 118.9(9) yes
C133 . C134 . H1341 . 120.2 no
C135 . C134 . H1341 . 120.9 no
C134 . C135 . C136 . 120.6(8) yes
C134 . C135 . H1351 . 120.0 no
C136 . C135 . H1351 . 119.5 no
C131 . C136 . C135 . 120.6(9) yes
C131 . C136 . H1361 . 119.5 no
C135 . C136 . H1361 . 119.9 no
P101 . C141 . C142 . 121.9(8) yes
P101 . C141 . C146 . 118.7(7) yes
C142 . C141 . C146 . 119.1(9) yes
C141 . C142 . C143 . 119.2(10) yes
C141 . C142 . H1421 . 119.4 no
C143 . C142 . H1421 . 121.4 no
C142 . C143 . C144 . 122.1(9) yes
C142 . C143 . H1431 . 118.7 no
C144 . C143 . H1431 . 119.1 no
C143 . C144 . C145 . 119.0(9) yes
C143 . C144 . H1441 . 120.8 no
C145 . C144 . H1441 . 120.2 no
C144 . C145 . C146 . 120.3(10) yes
C144 . C145 . H1451 . 119.8 no
C146 . C145 . H1451 . 119.9 no
C141 . C146 . C145 . 120.3(10) yes
C141 . C146 . H1461 . 119.8 no
C145 . C146 . H1461 . 119.9 no
P102 . C151 . C152 . 118.3(8) yes
P102 . C151 . C156 . 124.0(8) yes
C152 . C151 . C156 . 117.7(10) yes
C151 . C152 . C153 . 120.6(10) yes
C151 . C152 . H1521 . 119.8 no
C153 . C152 . H1521 . 119.6 no
C152 . C153 . C154 . 119.2(11) yes
C152 . C153 . H1531 . 120.5 no
C154 . C153 . H1531 . 120.3 no
C153 . C154 . C155 . 120.7(11) yes
C153 . C154 . H1541 . 119.7 no
C155 . C154 . H1541 . 119.6 no
C154 . C155 . C156 . 119.5(11) yes
C154 . C155 . H1551 . 120.0 no
C156 . C155 . H1551 . 120.5 no
C151 . C156 . C155 . 122.3(11) yes
C151 . C156 . H1561 . 118.6 no
C155 . C156 . H1561 . 119.1 no
P102 . C161 . C162 . 121.4(8) yes
P102 . C161 . C166 . 119.6(8) yes
C162 . C161 . C166 . 118.9(10) yes
C161 . C162 . C163 . 120.5(11) yes
C161 . C162 . H1621 . 119.3 no
C163 . C162 . H1621 . 120.3 no
C162 . C163 . C164 . 120.4(12) yes
C162 . C163 . H1631 . 120.2 no
C164 . C163 . H1631 . 119.4 no
C163 . C164 . C165 . 118.9(11) yes
C163 . C164 . H1641 . 120.3 no
C165 . C164 . H1641 . 120.8 no
C164 . C165 . C166 . 120.3(10) yes
C164 . C165 . H1651 . 119.9 no
C166 . C165 . H1651 . 119.8 no
C165 . C166 . C161 . 121.0(10) yes
C165 . C166 . H1661 . 120.1 no
C161 . C166 . H1661 . 119.0 no
P102 . C171 . C172 . 121.0(6) yes
P102 . C171 . C176 . 119.6(7) yes
C172 . C171 . C176 . 119.2(8) yes
C171 . C172 . C173 . 120.1(9) yes
C171 . C172 . H1721 . 120.1 no
C173 . C172 . H1721 . 119.8 no
C172 . C173 . C174 . 119.3(9) yes
C172 . C173 . H1731 . 119.7 no
C174 . C173 . H1731 . 121.0 no
C173 . C174 . C175 . 122.1(9) yes
C173 . C174 . H1741 . 119.3 no
C175 . C174 . H1741 . 118.7 no
C174 . C175 . C176 . 117.9(9) yes
C174 . C175 . H1751 . 121.5 no
C176 . C175 . H1751 . 120.7 no
C175 . C176 . C171 . 121.4(9) yes
C175 . C176 . H1761 . 118.5 no
C171 . C176 . H1761 . 120.0 no
Ru201 . C201 . C202 . 132.4(7) yes
Ru201 . C201 . H2011 . 113.3 no
C202 . C201 . H2011 . 114.4 no
B201 . C202 . C201 . 125.0(8) yes
B201 . C202 . H2021 . 117.2 no
C201 . C202 . H2021 . 117.8 no
O201 . C203 . O203 . 124.1(9) yes
O201 . C203 . C205 . 112.9(8) yes
O203 . C203 . C205 . 123.0(9) yes
O202 . C204 . O204 . 126.0(10) yes
O202 . C204 . C206 . 109.4(7) yes
O204 . C204 . C206 . 124.6(10) yes
C203 . C205 . N201 . 105.5(7) yes
C203 . C205 . H2051 . 111.0 no
N201 . C205 . H2051 . 111.3 no
C203 . C205 . H2052 . 110.1 no
N201 . C205 . H2052 . 109.7 no
H2051 . C205 . H2052 . 109.2 no
C204 . C206 . N201 . 104.7(7) yes
C204 . C206 . H2061 . 110.2 no
N201 . C206 . H2061 . 111.6 no
C204 . C206 . H2062 . 111.0 no
N201 . C206 . H2062 . 109.9 no
H2061 . C206 . H2062 . 109.4 no
N201 . C207 . H2071 . 109.9 no
N201 . C207 . H2072 . 109.1 no
H2071 . C207 . H2072 . 109.0 no
N201 . C207 . H2073 . 109.6 no
H2071 . C207 . H2073 . 109.9 no
H2072 . C207 . H2073 . 109.3 no
O208 . C208 . Ru201 . 175.4(7) yes
S201 . C211 . S202 . 114.5(5) yes
S201 . C211 . N202 . 121.7(8) yes
S202 . C211 . N202 . 123.7(8) yes
N202 . C212 . C213 . 110.2(12) yes
N202 . C212 . H2121 . 108.8 no
C213 . C212 . H2121 . 109.5 no
N202 . C212 . H2122 . 109.5 no
C213 . C212 . H2122 . 109.8 no
H2121 . C212 . H2122 . 109.1 no
C212 . C213 . H2131 . 108.5 no
C212 . C213 . H2132 . 109.5 no
H2131 . C213 . H2132 . 109.7 no
C212 . C213 . H2133 . 109.6 no
H2131 . C213 . H2133 . 108.9 no
H2132 . C213 . H2133 . 110.6 no
N202 . C214 . C215 . 105.3(19) yes
N202 . C214 . H2141 . 110.5 no
C215 . C214 . H2141 . 110.8 no
N202 . C214 . H2142 . 111.1 no
C215 . C214 . H2142 . 110.9 no
H2141 . C214 . H2142 . 108.2 no
C214 . C215 . H2151 . 110.3 no
C214 . C215 . H2152 . 108.4 no
H2151 . C215 . H2152 . 111.7 no
C214 . C215 . H2153 . 107.9 no
H2151 . C215 . H2153 . 110.6 no
H2152 . C215 . H2153 . 107.8 no
N202 . C216 . C217 . 104(3) yes
N202 . C216 . H2161 . 111.3 no
C217 . C216 . H2161 . 109.4 no
N202 . C216 . H2162 . 111.0 no
C217 . C216 . H2162 . 109.6 no
H2161 . C216 . H2162 . 111.7 no
C216 . C217 . H2171 . 109.3 no
C216 . C217 . H2172 . 110.2 no
H2171 . C217 . H2172 . 109.8 no
C216 . C217 . H2173 . 109.9 no
H2171 . C217 . H2173 . 108.7 no
H2172 . C217 . H2173 . 109.1 no
P201 . C221 . C222 . 118.9(7) yes
P201 . C221 . C226 . 121.0(6) yes
C222 . C221 . C226 . 120.2(8) yes
C221 . C222 . C223 . 120.3(8) yes
C221 . C222 . H2221 . 120.1 no
C223 . C222 . H2221 . 119.6 no
C222 . C223 . C224 . 119.3(9) yes
C222 . C223 . H2231 . 120.4 no
C224 . C223 . H2231 . 120.3 no
C223 . C224 . C225 . 120.0(8) yes
C223 . C224 . H2241 . 120.0 no
C225 . C224 . H2241 . 120.0 no
C224 . C225 . C226 . 120.8(9) yes
C224 . C225 . H2251 . 119.7 no
C226 . C225 . H2251 . 119.5 no
C225 . C226 . C221 . 119.4(8) yes
C225 . C226 . H2261 . 120.2 no
C221 . C226 . H2261 . 120.4 no
P201 . C231 . C232 . 121.6(7) yes
P201 . C231 . C236 . 118.6(7) yes
C232 . C231 . C236 . 119.8(9) yes
C231 . C232 . C233 . 117.9(9) yes
C231 . C232 . H2321 . 121.3 no
C233 . C232 . H2321 . 120.9 no
C232 . C233 . C234 . 121.8(9) yes
C232 . C233 . H2331 . 119.8 no
C234 . C233 . H2331 . 118.4 no
C233 . C234 . C235 . 119.7(9) yes
C233 . C234 . H2341 . 120.0 no
C235 . C234 . H2341 . 120.3 no
C234 . C235 . C236 . 120.0(10) yes
C234 . C235 . H2351 . 119.7 no
C236 . C235 . H2351 . 120.2 no
C235 . C236 . C231 . 120.8(9) yes
C235 . C236 . H2361 . 119.2 no
C231 . C236 . H2361 . 120.1 no
P201 . C241 . C242 . 122.5(7) yes
P201 . C241 . C246 . 120.4(7) yes
C242 . C241 . C246 . 117.0(8) yes
C241 . C242 . C243 . 122.7(9) yes
C241 . C242 . H2421 . 118.3 no
C243 . C242 . H2421 . 119.0 no
C242 . C243 . C244 . 118.5(9) yes
C242 . C243 . H2431 . 120.9 no
C244 . C243 . H2431 . 120.5 no
C243 . C244 . C245 . 119.8(9) yes
C243 . C244 . H2441 . 119.9 no
C245 . C244 . H2441 . 120.3 no
C244 . C245 . C246 . 120.5(9) yes
C244 . C245 . H2451 . 119.5 no
C246 . C245 . H2451 . 120.0 no
C245 . C246 . C241 . 121.4(9) yes
C245 . C246 . H2461 . 119.9 no
C241 . C246 . H2461 . 118.7 no
P202 . C251 . C252 . 116.8(7) yes
P202 . C251 . C256 . 124.7(7) yes
C252 . C251 . C256 . 118.4(8) yes
C251 . C252 . C253 . 120.9(9) yes
C251 . C252 . H2521 . 119.7 no
C253 . C252 . H2521 . 119.4 no
C252 . C253 . C254 . 120.6(9) yes
C252 . C253 . H2531 . 119.9 no
C254 . C253 . H2531 . 119.5 no
C253 . C254 . C255 . 119.8(8) yes
C253 . C254 . H2541 . 120.4 no
C255 . C254 . H2541 . 119.8 no
C254 . C255 . C256 . 119.4(9) yes
C254 . C255 . H2551 . 119.8 no
C256 . C255 . H2551 . 120.8 no
C255 . C256 . C251 . 120.9(9) yes
C255 . C256 . H2561 . 119.3 no
C251 . C256 . H2561 . 119.8 no
P202 . C261 . C262 . 121.6(8) yes
P202 . C261 . C266 . 120.6(7) yes
C262 . C261 . C266 . 117.6(9) yes
C261 . C262 . C263 . 118.9(11) yes
C261 . C262 . H2621 . 119.8 no
C263 . C262 . H2621 . 121.3 no
C262 . C263 . C264 . 122.8(13) yes
C262 . C263 . H2631 . 118.0 no
C264 . C263 . H2631 . 119.2 no
C263 . C264 . C265 . 120.2(11) yes
C263 . C264 . H2641 . 119.9 no
C265 . C264 . H2641 . 119.9 no
C264 . C265 . C266 . 117.4(11) yes
C264 . C265 . H2651 . 121.1 no
C266 . C265 . H2651 . 121.5 no
C265 . C266 . C261 . 122.9(10) yes
C265 . C266 . H2661 . 118.4 no
C261 . C266 . H2661 . 118.7 no
P202 . C271 . C272 . 120.1(7) yes
P202 . C271 . C276 . 123.2(7) yes
C272 . C271 . C276 . 116.7(9) yes
C271 . C272 . C273 . 122.1(9) yes
C271 . C272 . H2721 . 119.0 no
C273 . C272 . H2721 . 118.9 no
C272 . C273 . C274 . 120.5(9) yes
C272 . C273 . H2731 . 120.1 no
C274 . C273 . H2731 . 119.4 no
C273 . C274 . C275 . 119.0(9) yes
C273 . C274 . H2741 . 120.4 no
C275 . C274 . H2741 . 120.6 no
C274 . C275 . C276 . 119.8(9) yes
C274 . C275 . H2751 . 120.6 no
C276 . C275 . H2751 . 119.5 no
C275 . C276 . C271 . 121.7(8) yes
C275 . C276 . H2761 . 119.3 no
C271 . C276 . H2761 . 119.0 no
O301 . C301 . C302 . 117.0(19) yes
O301 . C301 . C303 . 126.1(20) yes
C302 . C301 . C303 . 116.8(16) yes
C301 . C302 . H3021 . 108.9 no
C301 . C302 . H3022 . 110.2 no
H3021 . C302 . H3022 . 109.5 no
C301 . C302 . H3023 . 109.4 no
H3021 . C302 . H3023 . 109.1 no
H3022 . C302 . H3023 . 109.7 no
C301 . C303 . H3031 . 108.6 no
C301 . C303 . H3032 . 108.6 no
H3031 . C303 . H3032 . 108.8 no
C301 . C303 . H3033 . 110.0 no
H3031 . C303 . H3033 . 110.5 no
H3032 . C303 . H3033 . 110.2 no
O401 . C401 . C402 . 120(3) yes
O401 . C401 . C403 . 123(3) yes
C402 . C401 . C403 . 116.4(19) yes
C401 . C402 . H4021 . 109.7 no
C401 . C402 . H4022 . 109.4 no
H4021 . C402 . H4022 . 109.0 no
C401 . C402 . H4023 . 110.1 no
H4021 . C402 . H4023 . 109.6 no
H4022 . C402 . H4023 . 108.9 no
C401 . C403 . H4031 . 109.0 no
C401 . C403 . H4032 . 109.0 no
H4031 . C403 . H4032 . 109.7 no
C401 . C403 . H4033 . 109.4 no
H4031 . C403 . H4033 . 109.7 no
H4032 . C403 . H4033 . 110.0 no
O501 . C501 . C502 . 119(2) yes
O501 . C501 . C503 . 123(3) yes
C502 . C501 . C503 . 117.6(19) yes
C501 . C502 . H5021 . 109.7 no
C501 . C502 . H5022 . 109.8 no
H5021 . C502 . H5022 . 108.3 no
C501 . C502 . H5023 . 110.3 no
H5021 . C502 . H5023 . 110.1 no
H5022 . C502 . H5023 . 108.7 no
C501 . C503 . H5031 . 108.4 no
C501 . C503 . H5032 . 108.7 no
H5031 . C503 . H5032 . 109.8 no
C501 . C503 . H5033 . 109.2 no
H5031 . C503 . H5033 . 110.3 no
H5032 . C503 . H5033 . 110.4 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C6 . H61 . O401 1_455 133.1(7) 0.969 2.592 3.330(16) yes
C6 . H62 . O203 2_566 171.1(6) 0.965 2.452 3.409(16) yes
C14 . H141 . O208 1_565 143.2(8) 0.957 2.423 3.241(16) yes
C26 . H261 . C36 . 130.00 0.932 2.525 3.201(16) yes
C44 . H441 . O108 4_556 158.8(7) 0.932 2.560 3.446(16) yes
C112 . H1122 . O501 . 169.00 0.968 2.495 3.449(16) yes
C126 . H1261 . O3 . 129.00 0.933 2.500 3.172(16) yes
C126 . H1261 . C136 . 128.00 0.933 2.559 3.213(16) yes
C205 . H2051 . O203 2_566 123.0(6) 0.974 2.492 3.131(16) yes
C205 . H2052 . O104 2_666 177.9(6) 0.965 2.393 3.358(16) yes
C207 . H2073 . O203 2_566 132.9(6) 0.958 2.494 3.224(16) yes
C217 . H2141 . C212 . 143.3(18) 0.947 2.481 3.290(16) yes
C217 . H2142 . C211 . 133.0(16) 1.064 2.508 3.327(16) yes
C234 . H2341 . O103 1_455 144.8(8) 0.932 2.484 3.289(16) yes
C242 . H2421 . C208 . 127.00 0.933 2.490 3.142(16) yes
C255 . H2551 . O4 2_666 158.6(7) 0.932 2.508 3.392(16) yes
C264 . H2641 . O103 . 164.00 0.936 2.571 3.480(16) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 02/08/14 at 12:38:37
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
REM CONT B(1, U'S) UNTIL C(213) 
REM CONT C(214, U[ISO]) UNTIL C(217) 
REM CONT C(221, U'S) UNTIL C(503) 
REM CONT C(214, OCC) C(215, OCC) C(216, OCC) C(217, OCC) 
REM EQUIV C(214, OCC) C(215, OCC) C(216, OCC) C(217, OCC) 
REM WEIGHT -1 C(214, OCC) C(215, OCC) 
REM 
FIX C(216, U[23]) 
FIX C(216, U[13]) 
FIX C(216, Y) 
FIX C(216, U[11]) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 02/08/14 at 12:38:37
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM 
REM U(IJ) 0.0 0.005 C(214) TO C(216) 
REM U(IJ) 0.0 0.01 C(215) TO C(217) 
REM 
REM LIMIT C(216, U[23]) 
REM LIMIT C(216, U[13]) 
REM LIMIT C(216, Y) 
REM LIMIT C(216, U[11]) 
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
-12 5 15 x .
0 10 0 x .


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone/pentane'
####################################################################### 
# 
# 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_CS003
_database_code_depnum_ccdc_archive 'CCDC 1037272'
_audit_update_record             
;
2014-12-03 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
_audit_creation_date             13-10-29
_audit_creation_method           CRYSTALS_ver_14.23

_oxford_structure_analysis_title 'CS003 At 9: 0 on 7/ 9'
_chemical_name_systematic        ?
_chemical_melting_point          ?

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
#

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   17.0407(5)
_cell_length_b                   11.2086(3)
_cell_length_c                   19.6906(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.4013(14)
_cell_angle_gamma                90
_cell_volume                     3658.54(17)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 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
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 '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'


_cell_formula_units_Z            4

# Given Formula = C44 H39 B1 Cl1 N1 O5 P2 Ru1 
# Dc =      1.58 Fooo =   1603.20 Mu =      6.40 M =    435.54
# Found Formula = C40 H32.20 Cl1.80 O3 P2 Ru1 
# Dc =      1.43 FOOO =   1603.20 Mu =      6.84 M =    393.86

_chemical_formula_sum            'C40 H32.20 Cl1.80 O3 P2 Ru1'
_chemical_formula_moiety         'C40 H32.20 Cl1.80 O3 P2 Ru1'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         787.73


_cell_measurement_reflns_used    24865
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27
_cell_measurement_temperature    200

_exptl_crystal_description       lath
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.450

_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1603.200
_exptl_absorpt_coefficient_mu    0.684

# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.020
-7 -13 8 0.015
1 2 -2 0.046
-4 -7 3 0.027
-9 3 10 0.039
4 -2 -5 0.028
-1 1 12 0.155
9 -3 1 0.169
1 0 -8 0.135
-6 2 1 0.150


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

# 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       ω

# 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    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      200
_diffrn_reflns_number            38624
_reflns_number_total             4212
_diffrn_reflns_av_R_equivalents  0.093
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 4212 
# Theoretical number of reflections is about 8426 


_diffrn_reflns_theta_min         2.559
_diffrn_reflns_theta_max         27.525
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        27.525
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -22
_reflns_limit_h_max              21
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_oxford_diffrn_Wilson_B_factor   3.27
_oxford_diffrn_Wilson_scale      144.11

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

_refine_diff_density_min         -1.42
_refine_diff_density_max         1.29


# 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         4210
_refine_ls_number_restraints     0
_refine_ls_number_parameters     245
_oxford_refine_ls_R_factor_ref   0.1179
_refine_ls_wR_factor_ref         0.0965
_refine_ls_goodness_of_fit_ref   0.9387
_refine_ls_shift/su_max          0.0004011
_refine_ls_shift/su_mean         0.0000238


# The values computed from all data 
_oxford_reflns_number_all        4210
_refine_ls_R_factor_all          0.1179
_refine_ls_wR_factor_all         0.0965

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2306
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_gt          0.0804

# 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    noref # 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 + 8.96P] 
 ,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
Cl1 Cl 0.4316(3) 0.8849(5) 0.3056(2) 0.0661 0.5000 Uani . . . . . .
Cl2 Cl 0.5228(9) 0.1658(7) 0.2249(5) 0.2908 0.4000 Uani . . . . . .
O1 O 0.53845(18) 0.5816(3) 0.21305(14) 0.0761 1.0000 Uani . . . . . .
O4 O 0.5769(8) 0.9349(11) 0.1808(7) 0.0913 0.5000 Uani . . . . . .
P1 P 0.60433(4) 0.74638(11) 0.35523(4) 0.0474 1.0000 Uani . . . . . .
Ru1 Ru 0.5000 0.74690(5) 0.2500 0.0487 1.0000 Uani S T . . . .
C1 C 0.5000 0.5216(7) 0.2500 0.0909 1.0000 Uani S T . . . .
C2 C 0.4764(11) 0.3902(11) 0.2411(18) 0.1471 0.5000 Uani . . . . . .
C3 C 0.5378(11) 0.3253(12) 0.2344(11) 0.1464 0.5000 Uani . . . . . .
C4 C 0.5474(10) 0.861(2) 0.2086(11) 0.0590 0.5000 Uani . . . . . .
C11 C 0.6646(2) 0.6115(4) 0.36943(18) 0.0514 1.0000 Uani . . . . . .
C12 C 0.6982(2) 0.5716(4) 0.31556(19) 0.0661 1.0000 Uani . . . . . .
C13 C 0.7469(2) 0.4717(5) 0.3241(2) 0.0761 1.0000 Uani . . . . . .
C14 C 0.7628(2) 0.4106(4) 0.3863(3) 0.0746 1.0000 Uani . . . . . .
C15 C 0.7290(3) 0.4470(4) 0.4396(2) 0.0727 1.0000 Uani . . . . . .
C16 C 0.6805(2) 0.5474(4) 0.43161(19) 0.0574 1.0000 Uani . . . . . .
C21 C 0.6786(2) 0.8656(4) 0.36236(17) 0.0495 1.0000 Uani . . . . . .
C22 C 0.6521(2) 0.9815(4) 0.3520(2) 0.0668 1.0000 Uani . . . . . .
C23 C 0.7051(3) 1.0762(4) 0.3545(2) 0.0759 1.0000 Uani . . . . . .
C24 C 0.7870(3) 1.0532(5) 0.3679(2) 0.0749 1.0000 Uani . . . . . .
C25 C 0.8147(2) 0.9396(5) 0.3787(2) 0.0731 1.0000 Uani . . . . . .
C26 C 0.7615(2) 0.8443(4) 0.37636(19) 0.0610 1.0000 Uani . . . . . .
C31 C 0.56482(18) 0.7613(4) 0.43329(16) 0.0500 1.0000 Uani . . . . . .
C32 C 0.5915(2) 0.8467(4) 0.4838(2) 0.0663 1.0000 Uani . . . . . .
C33 C 0.5564(3) 0.8581(5) 0.5405(2) 0.0844 1.0000 Uani . . . . . .
C34 C 0.4950(3) 0.7839(6) 0.5464(2) 0.0934 1.0000 Uani . . . . . .
C35 C 0.4686(3) 0.6964(5) 0.4981(2) 0.0896 1.0000 Uani . . . . . .
C36 C 0.5029(2) 0.6855(4) 0.4413(2) 0.0728 1.0000 Uani . . . . . .
H21 H 0.4245 0.3595 0.2388 0.1805 0.5000 Uiso . . . . . .
H31 H 0.5891 0.3607 0.2348 0.1719 0.5000 Uiso . . . . . .
H32 H 0.5321 0.2416 0.2293 0.1719 0.1000 Uiso . . . . . .
H121 H 0.6873 0.6133 0.2724 0.0793 1.0000 Uiso . . . . . .
H131 H 0.7696 0.4454 0.2869 0.0914 1.0000 Uiso . . . . . .
H141 H 0.7973 0.3428 0.3924 0.0895 1.0000 Uiso . . . . . .
H151 H 0.7389 0.4033 0.4821 0.0871 1.0000 Uiso . . . . . .
H161 H 0.6578 0.5728 0.4689 0.0689 1.0000 Uiso . . . . . .
H221 H 0.5959 0.9971 0.3428 0.0801 1.0000 Uiso . . . . . .
H231 H 0.6854 1.1557 0.3473 0.0911 1.0000 Uiso . . . . . .
H241 H 0.8241 1.1171 0.3697 0.0899 1.0000 Uiso . . . . . .
H251 H 0.8711 0.9247 0.3879 0.0878 1.0000 Uiso . . . . . .
H261 H 0.7816 0.7651 0.3844 0.0732 1.0000 Uiso . . . . . .
H321 H 0.6345 0.8982 0.4798 0.0795 1.0000 Uiso . . . . . .
H331 H 0.5750 0.9176 0.5750 0.1011 1.0000 Uiso . . . . . .
H341 H 0.4704 0.7928 0.5846 0.1124 1.0000 Uiso . . . . . .
H351 H 0.4268 0.6438 0.5035 0.1073 1.0000 Uiso . . . . . .
H361 H 0.4841 0.6255 0.4074 0.0873 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.10218(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
Cl1 . Ru1 . 2.354(4) yes
Cl2 . C3 . 1.809(15) yes
O1 . Ru1 . 2.148(3) yes
O1 . C1 . 1.277(5) yes
O4 . C4 . 1.17(2) yes
P1 . Ru1 . 2.3972(7) yes
P1 . C11 . 1.813(4) yes
P1 . C21 . 1.824(4) yes
P1 . C31 . 1.823(3) yes
Ru1 . C1 . 2.526(8) yes
Ru1 . C4 . 1.808(16) yes
C1 . C2 . 1.526(14) yes
C2 . C3 . 1.30(2) yes
C2 . H21 . 0.940 no
C3 . H31 . 0.960 no
C3 . H32 . 0.945 no
C11 . C12 . 1.390(5) yes
C11 . C16 . 1.391(5) yes
C12 . C13 . 1.381(6) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.375(6) yes
C13 . H131 . 0.951 no
C14 . C15 . 1.371(6) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.384(5) yes
C15 . H151 . 0.951 no
C16 . H161 . 0.950 no
C21 . C22 . 1.375(5) yes
C21 . C26 . 1.395(5) yes
C22 . C23 . 1.386(6) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.384(6) yes
C23 . H231 . 0.951 no
C24 . C25 . 1.357(6) yes
C24 . H241 . 0.951 no
C25 . C26 . 1.396(6) yes
C25 . H251 . 0.951 no
C26 . H261 . 0.951 no
C31 . C32 . 1.379(5) yes
C31 . C36 . 1.392(5) yes
C32 . C33 . 1.390(5) yes
C32 . H321 . 0.951 no
C33 . C34 . 1.362(6) yes
C33 . H331 . 0.951 no
C34 . C35 . 1.367(7) yes
C34 . H341 . 0.949 no
C35 . C36 . 1.382(6) yes
C35 . H351 . 0.950 no
C36 . H361 . 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
Ru1 . O1 . C1 . 91.4(4) yes
Ru1 . P1 . C11 . 114.57(12) yes
Ru1 . P1 . C21 . 115.29(12) yes
C11 . P1 . C21 . 103.93(17) yes
Ru1 . P1 . C31 . 112.56(10) yes
C11 . P1 . C31 . 104.68(17) yes
C21 . P1 . C31 . 104.67(17) yes
O1 5_655 Ru1 . O1 . 60.74(18) yes
O1 . Ru1 . Cl1 5_655 100.76(19) yes
O1 . Ru1 . Cl1 . 161.30(18) yes
O1 . Ru1 . P1 . 93.86(8) yes
Cl1 5_655 Ru1 . P1 . 93.17(13) yes
Cl1 . Ru1 . P1 . 87.01(13) yes
O1 . Ru1 . P1 5_655 85.90(8) yes
Cl1 . Ru1 . P1 5_655 93.17(13) yes
P1 . Ru1 . P1 5_655 179.72(6) yes
O1 5_655 Ru1 . C4 5_655 104.8(8) yes
O1 . Ru1 . C4 5_655 165.5(8) yes
P1 . Ru1 . C4 5_655 86.1(7) yes
O1 . Ru1 . C1 . 30.37(9) yes
Cl1 . Ru1 . C1 . 131.08(16) yes
P1 . Ru1 . C1 . 89.86(3) yes
O1 . Ru1 . C4 . 104.8(8) yes
Cl1 . Ru1 . C4 . 93.7(7) yes
P1 . Ru1 . C4 . 94.1(7) yes
C1 . Ru1 . C4 . 135.2(8) yes
C2 5_655 C1 . O1 . 114.7(13) yes
O1 5_655 C1 . O1 . 116.5(7) yes
O1 . C1 . Ru1 . 58.2(4) yes
O1 . C1 . C2 . 126.8(15) yes
Ru1 . C1 . C2 . 164.8(6) yes
C1 . C2 . C3 5_655 142(3) yes
C1 . C2 . C3 . 110.7(12) yes
C1 . C2 . H21 . 125.3 no
C3 . C2 . H21 . 123.9 no
Cl2 . C3 . C2 . 117.7(12) yes
Cl2 . C3 . H31 . 121.1 no
C2 . C3 . H31 . 121.2 no
C2 . C3 . H32 . 120.0 no
H31 . C3 . H32 . 118.8 no
O4 . C4 . Ru1 . 179(2) yes
P1 . C11 . C12 . 118.0(3) yes
P1 . C11 . C16 . 123.7(3) yes
C12 . C11 . C16 . 118.3(4) yes
C11 . C12 . C13 . 120.7(4) yes
C11 . C12 . H121 . 119.7 no
C13 . C12 . H121 . 119.6 no
C12 . C13 . C14 . 120.1(4) yes
C12 . C13 . H131 . 119.9 no
C14 . C13 . H131 . 120.0 no
C13 . C14 . C15 . 120.1(4) yes
C13 . C14 . H141 . 119.9 no
C15 . C14 . H141 . 119.9 no
C14 . C15 . C16 . 120.1(4) yes
C14 . C15 . H151 . 119.9 no
C16 . C15 . H151 . 119.9 no
C11 . C16 . C15 . 120.6(4) yes
C11 . C16 . H161 . 119.7 no
C15 . C16 . H161 . 119.7 no
P1 . C21 . C22 . 118.9(3) yes
P1 . C21 . C26 . 122.8(3) yes
C22 . C21 . C26 . 118.3(4) yes
C21 . C22 . C23 . 122.0(4) yes
C21 . C22 . H221 . 119.0 no
C23 . C22 . H221 . 119.1 no
C22 . C23 . C24 . 118.9(4) yes
C22 . C23 . H231 . 120.5 no
C24 . C23 . H231 . 120.6 no
C23 . C24 . C25 . 120.3(4) yes
C23 . C24 . H241 . 119.9 no
C25 . C24 . H241 . 119.8 no
C24 . C25 . C26 . 120.9(4) yes
C24 . C25 . H251 . 119.7 no
C26 . C25 . H251 . 119.5 no
C25 . C26 . C21 . 119.7(4) yes
C25 . C26 . H261 . 120.1 no
C21 . C26 . H261 . 120.2 no
P1 . C31 . C32 . 123.2(3) yes
P1 . C31 . C36 . 118.5(3) yes
C32 . C31 . C36 . 118.2(3) yes
C31 . C32 . C33 . 120.8(4) yes
C31 . C32 . H321 . 119.6 no
C33 . C32 . H321 . 119.6 no
C32 . C33 . C34 . 119.6(4) yes
C32 . C33 . H331 . 120.2 no
C34 . C33 . H331 . 120.2 no
C33 . C34 . C35 . 121.0(4) yes
C33 . C34 . H341 . 119.5 no
C35 . C34 . H341 . 119.5 no
C34 . C35 . C36 . 119.6(4) yes
C34 . C35 . H351 . 120.2 no
C36 . C35 . H351 . 120.2 no
C31 . C36 . C35 . 120.8(4) yes
C31 . C36 . H361 . 119.6 no
C35 . C36 . H361 . 119.6 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
C36 . H361 . O1 5_655 143.4(3) 0.950 2.365 3.178(9) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 29/10/13 at 17:46:16
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
REM CONT CL(2, OCC) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 29/10/13 at 17:46:16
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM U(IJ) 0.0, 0.02 = C(2) TO C(3) 
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
1 1 1 x .
-2 0 2 x .
-2 0 2 x .


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/pentane'
####################################################################### 
# 
# 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_jas152(JSW367)(5)
_database_code_depnum_ccdc_archive 'CCDC 1037273'
_audit_update_record             
;
2014-12-03 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
_audit_creation_date             14-07-17
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'C:\Users\Jas\Desktop\jas152(JSW3 At 21:47 on'
_chemical_name_systematic        ?
_chemical_melting_point          ?

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
# 

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   9.9889(5)
_cell_length_b                   14.4392(12)
_cell_length_c                   17.9821(13)
_cell_angle_alpha                83.116(6)
_cell_angle_beta                 76.954(5)
_cell_angle_gamma                85.934(5)
_cell_volume                     2505.9(3)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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 0.0181 0.0091 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'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 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 0.0492 0.0322 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 0.2955 0.4335 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 0.0552 3.2960 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 0.3331 0.5567 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            2

# Given Formula = C60 H58 Cl1 N1 O1 P2 Ru1 S2 
# Dc =      1.42 Fooo =   1070.00 Mu =     47.37 M =   1071.73
# Found Formula = C57 H55 Cl1 N1 O1 P2 Ru1 S2 
# Dc =      1.37 FOOO =   1070.00 Mu =     47.15 M =   1032.67

_chemical_formula_sum            'C57 H55 Cl1 N1 O1 P2 Ru1 S2'
_chemical_formula_moiety         'C42 H40 Cl1 N1 O1 P2 Ru1 S2, 2.5(C6 H6)'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         1032.67


_cell_measurement_reflns_used    3452
_cell_measurement_theta_min      3
_cell_measurement_theta_max      69
_cell_measurement_temperature    150

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.021
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_max          0.307

_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1070
_exptl_absorpt_coefficient_mu    4.715

# Sheldrick geometric approximatio 0.88 0.91 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.91
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

# start Validation Reply Form
_vrf_PLAT027_I                   
;
PROBLEM: _diffrn_reflns_theta_full (too) Low ............      33.66 Degree
RESPONSE: The crystals were observed to completely disintegrate in 
under 20 seconds after removal from their crystallisation solvents, 
with lose of solvent as the presumed cause. As a result of this, the 
crystal ran had partially decomposed before it could be collected, which 
resulted in somewhat poorer data than desired.
;
_vrf_PLAT331_I                   
;
PROBLEM: Small Average Phenyl   C-C Dist. C201   -C206          1.34 Ang.  
RESPONSE: The crystals were observed to completely disintegrate 
in under 20 seconds, with lose of solvent as the presumed cause. 
As a result of this, one of the benzene solvate molecules deviates 
from typical benzene ring parameters, though its identity 
is clearly established.
;
# end Validation Reply Form

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            13864
_reflns_number_total             8969
_diffrn_reflns_av_R_equivalents  0.058
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8969 
# Theoretical number of reflections is about 19055 


_diffrn_reflns_theta_min         3.086
_diffrn_reflns_theta_max         70.125
_diffrn_measured_fraction_theta_max 0.941

_diffrn_reflns_theta_full        33.660
_diffrn_measured_fraction_theta_full 0.989


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       12
_reflns_limit_h_min              -11
_reflns_limit_h_max              12
_reflns_limit_k_min              -17
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   2.07
_oxford_diffrn_Wilson_scale      0.05

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

_refine_diff_density_min         -2.29
_refine_diff_density_max         4.77


# 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>0.0\s(I)
_refine_ls_number_reflns         8915
_refine_ls_number_restraints     30
_refine_ls_number_parameters     586
_oxford_refine_ls_R_factor_ref   0.1413
_refine_ls_wR_factor_ref         0.2778
_refine_ls_goodness_of_fit_ref   1.0523
_refine_ls_shift/su_max          0.0006582
_refine_ls_shift/su_mean         0.0000307


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8915
_refine_ls_R_factor_all          0.1413
_refine_ls_wR_factor_all         0.2778

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6797
_refine_ls_R_factor_gt           0.1175
_refine_ls_wR_factor_gt          0.2679

# 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    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.643E+04 0.766E+04 0.471E+04 0.207E+04 118. 
;

# 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
Cl1 Cl 0.6091(4) 0.4461(3) 0.3031(2) 0.0482 1.0000 Uani . . . . . .
N6 N 0.6204(11) 0.2623(8) 0.0958(7) 0.0320 1.0000 Uani . . . . . .
O1 O 1.0693(16) 0.2658(9) 0.1762(8) 0.0494 1.0000 Uani . . . . . .
P1 P 0.9317(3) 0.5173(2) 0.2234(2) 0.0257 1.0000 Uani . . . . . .
P2 P 0.8690(3) 0.2981(2) 0.36631(19) 0.0245 1.0000 Uani . . . . . .
Ru1 Ru 0.82883(9) 0.36941(7) 0.24637(6) 0.0221 1.0000 Uani . . . . . .
S1 S 0.7710(3) 0.3985(2) 0.12071(18) 0.0267 1.0000 Uani . . . . . .
S2 S 0.6931(3) 0.2422(2) 0.2320(2) 0.0321 1.0000 Uani . . . . . .
C1 C 1.000(2) 0.2975(13) 0.1981(10) 0.0376 1.0000 Uani . . . . . .
C2 C 0.6865(12) 0.2962(9) 0.1454(9) 0.0339 1.0000 Uani . . . . . .
C3 C 0.6243(15) 0.3062(10) 0.0190(9) 0.0382 1.0000 Uani . . . . . .
C4 C 0.5450(15) 0.1758(10) 0.1195(9) 0.0369 1.0000 Uani . . . . . .
C5 C 0.7282(16) 0.2617(10) -0.0421(9) 0.0415 1.0000 Uani . . . . . .
C6 C 0.3949(16) 0.1977(13) 0.1572(10) 0.0492 1.0000 Uani . . . . . .
C11 C 0.8658(12) 0.5940(9) 0.1485(7) 0.0262 1.0000 Uani . . . . . .
C12 C 0.7301(14) 0.6290(10) 0.1679(9) 0.0368 1.0000 Uani . . . . . .
C13 C 0.6730(15) 0.6873(11) 0.1157(10) 0.0448 1.0000 Uani . . . . . .
C14 C 0.7506(17) 0.7131(10) 0.0420(9) 0.0417 1.0000 Uani . . . . . .
C15 C 0.8873(15) 0.6785(10) 0.0213(9) 0.0372 1.0000 Uani . . . . . .
C16 C 0.9433(14) 0.6180(10) 0.0748(8) 0.0329 1.0000 Uani . . . . . .
C21 C 0.9009(13) 0.5990(10) 0.2956(8) 0.0311 1.0000 Uani . . . . . .
C22 C 0.8204(13) 0.5779(10) 0.3701(8) 0.0321 1.0000 Uani . . . . . .
C23 C 0.7935(15) 0.6426(11) 0.4225(9) 0.0430 1.0000 Uani . . . . . .
C24 C 0.8443(17) 0.7295(12) 0.4026(10) 0.0506 1.0000 Uani . . . . . .
C25 C 0.9274(16) 0.7536(11) 0.3293(10) 0.0456 1.0000 Uani . . . . . .
C26 C 0.9549(15) 0.6887(10) 0.2763(9) 0.0417 1.0000 Uani . . . . . .
C31 C 1.1185(12) 0.5146(9) 0.1883(8) 0.0267 1.0000 Uani . . . . . .
C32 C 1.1696(13) 0.4702(9) 0.1191(7) 0.0290 1.0000 Uani . . . . . .
C33 C 1.3130(14) 0.4614(11) 0.0913(10) 0.0449 1.0000 Uani . . . . . .
C34 C 1.4005(13) 0.4976(11) 0.1272(9) 0.0418 1.0000 Uani . . . . . .
C35 C 1.3483(13) 0.5371(11) 0.1962(9) 0.0378 1.0000 Uani . . . . . .
C36 C 1.2105(14) 0.5476(11) 0.2228(8) 0.0359 1.0000 Uani . . . . . .
C41 C 0.8038(13) 0.3542(9) 0.4540(8) 0.0299 1.0000 Uani . . . . . .
C42 C 0.8917(13) 0.3802(10) 0.4956(8) 0.0323 1.0000 Uani . . . . . .
C43 C 0.8406(15) 0.4279(11) 0.5607(9) 0.0414 1.0000 Uani . . . . . .
C44 C 0.6995(15) 0.4466(11) 0.5837(8) 0.0408 1.0000 Uani . . . . . .
C45 C 0.6111(13) 0.4182(10) 0.5430(8) 0.0337 1.0000 Uani . . . . . .
C46 C 0.6627(14) 0.3737(10) 0.4784(8) 0.0343 1.0000 Uani . . . . . .
C51 C 1.0516(11) 0.2753(9) 0.3697(7) 0.0244 1.0000 Uani . U . . . .
C52 C 1.0935(14) 0.1876(10) 0.4089(8) 0.0333 1.0000 Uani . U . . . .
C53 C 1.2318(15) 0.1690(11) 0.4108(8) 0.0404 1.0000 Uani . U . . . .
C54 C 1.3276(13) 0.2344(13) 0.3765(9) 0.0443 1.0000 Uani . . . . . .
C55 C 1.2833(14) 0.3149(11) 0.3425(9) 0.0390 1.0000 Uani . . . . . .
C56 C 1.1499(14) 0.3338(10) 0.3358(8) 0.0355 1.0000 Uani . . . . . .
C61 C 0.8005(13) 0.1812(9) 0.3898(7) 0.0277 1.0000 Uani . . . . . .
C62 C 0.8489(15) 0.1157(11) 0.3369(9) 0.0395 1.0000 Uani . . . . . .
C63 C 0.8021(16) 0.0257(11) 0.3522(9) 0.0423 1.0000 Uani . . . . . .
C64 C 0.707(2) -0.0004(12) 0.4197(11) 0.0612 1.0000 Uani . . . . . .
C65 C 0.6612(18) 0.0623(12) 0.4709(10) 0.0522 1.0000 Uani . . . . . .
C66 C 0.7071(16) 0.1542(11) 0.4573(9) 0.0433 1.0000 Uani . . . . . .
C101 C 0.460(3) 0.7844(18) 0.3089(15) 0.0963 1.0000 Uani . . . . . .
C102 C 0.560(3) 0.848(3) 0.2783(16) 0.1062 1.0000 Uani . . . . . .
C103 C 0.524(4) 0.943(2) 0.2739(17) 0.1106 1.0000 Uani . . . . . .
C104 C 0.382(5) 0.9699(19) 0.2994(16) 0.1140 1.0000 Uani . . . . . .
C105 C 0.284(3) 0.904(3) 0.3280(14) 0.1017 1.0000 Uani . . . . . .
C106 C 0.332(3) 0.809(2) 0.3311(14) 0.0857 1.0000 Uani . . . . . .
C201 C 0.9634(16) 0.0703(16) 0.1283(8) 0.1008 1.0000 Uani D . . . . .
C202 C 1.0520(16) 0.0204(18) 0.1651(8) 0.1075 1.0000 Uani D . . . . .
C203 C 1.0654(18) -0.0729(18) 0.1658(9) 0.1226 1.0000 Uani D . . . . .
C204 C 0.9886(16) -0.1148(18) 0.1285(8) 0.1047 1.0000 Uani D . . . . .
C205 C 0.8996(17) -0.0686(14) 0.0900(9) 0.1087 1.0000 Uani D . . . . .
C206 C 0.8907(17) 0.0241(14) 0.0916(9) 0.1377 1.0000 Uani D . . . . .
C301 C 0.578(2) 0.0304(13) 0.9270(12) 0.0630 1.0000 Uani . . . . . .
C302 C 0.6360(19) -0.0275(13) 0.9811(11) 0.0564 1.0000 Uani . . . . . .
C303 C 0.556(2) -0.0577(13) 1.0531(13) 0.0669 1.0000 Uani . . . . . .
H31 H 0.6457 0.3697 0.0169 0.0458 1.0000 Uiso . . . . . .
H32 H 0.5359 0.3033 0.0083 0.0458 1.0000 Uiso . . . . . .
H41 H 0.5869 0.1368 0.1550 0.0443 1.0000 Uiso . . . . . .
H42 H 0.5484 0.1444 0.0755 0.0443 1.0000 Uiso . . . . . .
H51 H 0.7250 0.2941 -0.0910 0.0498 1.0000 Uiso . . . . . .
H52 H 0.8176 0.2646 -0.0327 0.0498 1.0000 Uiso . . . . . .
H53 H 0.7077 0.1983 -0.0414 0.0498 1.0000 Uiso . . . . . .
H61 H 0.3480 0.1412 0.1720 0.0591 1.0000 Uiso . . . . . .
H62 H 0.3910 0.2290 0.2013 0.0591 1.0000 Uiso . . . . . .
H63 H 0.3525 0.2366 0.1218 0.0591 1.0000 Uiso . . . . . .
H121 H 0.6762 0.6124 0.2179 0.0442 1.0000 Uiso . . . . . .
H131 H 0.5802 0.7101 0.1299 0.0537 1.0000 Uiso . . . . . .
H141 H 0.7112 0.7537 0.0062 0.0501 1.0000 Uiso . . . . . .
H151 H 0.9414 0.6958 -0.0285 0.0447 1.0000 Uiso . . . . . .
H161 H 1.0351 0.5933 0.0606 0.0395 1.0000 Uiso . . . . . .
H221 H 0.7840 0.5178 0.3845 0.0385 1.0000 Uiso . . . . . .
H231 H 0.7394 0.6267 0.4725 0.0515 1.0000 Uiso . . . . . .
H241 H 0.8234 0.7744 0.4386 0.0608 1.0000 Uiso . . . . . .
H251 H 0.9642 0.8138 0.3163 0.0547 1.0000 Uiso . . . . . .
H261 H 1.0107 0.7046 0.2268 0.0501 1.0000 Uiso . . . . . .
H321 H 1.1081 0.4475 0.0930 0.0347 1.0000 Uiso . . . . . .
H331 H 1.3490 0.4297 0.0471 0.0539 1.0000 Uiso . . . . . .
H341 H 1.4966 0.4963 0.1055 0.0503 1.0000 Uiso . . . . . .
H351 H 1.4095 0.5565 0.2243 0.0454 1.0000 Uiso . . . . . .
H361 H 1.1770 0.5792 0.2672 0.0432 1.0000 Uiso . . . . . .
H421 H 0.9876 0.3660 0.4803 0.0388 1.0000 Uiso . . . . . .
H431 H 0.9018 0.4471 0.5888 0.0496 1.0000 Uiso . . . . . .
H441 H 0.6642 0.4790 0.6275 0.0490 1.0000 Uiso . . . . . .
H451 H 0.5147 0.4293 0.5596 0.0405 1.0000 Uiso . . . . . .
H461 H 0.6014 0.3559 0.4497 0.0412 1.0000 Uiso . . . . . .
H521 H 1.0270 0.1433 0.4332 0.0399 1.0000 Uiso . . . . . .
H531 H 1.2600 0.1114 0.4355 0.0484 1.0000 Uiso . . . . . .
H541 H 1.4222 0.2227 0.3771 0.0531 1.0000 Uiso . . . . . .
H551 H 1.3481 0.3615 0.3220 0.0469 1.0000 Uiso . . . . . .
H561 H 1.1273 0.3894 0.3064 0.0427 1.0000 Uiso . . . . . .
H621 H 0.9136 0.1330 0.2907 0.0474 1.0000 Uiso . . . . . .
H631 H 0.8354 -0.0184 0.3164 0.0508 1.0000 Uiso . . . . . .
H641 H 0.6741 -0.0618 0.4296 0.0734 1.0000 Uiso . . . . . .
H651 H 0.5968 0.0440 0.5170 0.0628 1.0000 Uiso . . . . . .
H661 H 0.6742 0.1972 0.4941 0.0520 1.0000 Uiso . . . . . .
H1011 H 0.4872 0.7200 0.3134 0.1159 1.0000 Uiso . . . . . .
H1021 H 0.6525 0.8277 0.2605 0.1277 1.0000 Uiso . . . . . .
H1031 H 0.5911 0.9879 0.2542 0.1333 1.0000 Uiso . . . . . .
H1041 H 0.3546 1.0345 0.2968 0.1358 1.0000 Uiso . . . . . .
H1051 H 0.1895 0.9218 0.3446 0.1219 1.0000 Uiso . . . . . .
H1061 H 0.2679 0.7615 0.3503 0.1027 1.0000 Uiso . . . . . .
H2011 H 0.9529 0.1362 0.1279 0.1212 1.0000 Uiso . . . . . .
H2021 H 1.1058 0.0514 0.1909 0.1287 1.0000 Uiso . . . . . .
H2031 H 1.1274 -0.1083 0.1923 0.1463 1.0000 Uiso . . . . . .
H2041 H 0.9973 -0.1809 0.1297 0.1260 1.0000 Uiso . . . . . .
H2051 H 0.8464 -0.0994 0.0638 0.1300 1.0000 Uiso . . . . . .
H2061 H 0.8289 0.0596 0.0649 0.1646 1.0000 Uiso . . . . . .
H3011 H 0.6320 0.0497 0.8776 0.0755 1.0000 Uiso . . . . . .
H3021 H 0.7308 -0.0462 0.9687 0.0678 1.0000 Uiso . . . . . .
H3031 H 0.5964 -0.0981 1.0884 0.0802 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          4.55(12)
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
Cl1 . Ru1 . 2.449(4) yes
N6 . C2 . 1.374(16) yes
N6 . C3 . 1.444(18) yes
N6 . C4 . 1.473(17) yes
O1 . C1 . 0.85(2) yes
P1 . Ru1 . 2.387(3) yes
P1 . C11 . 1.848(13) yes
P1 . C21 . 1.818(14) yes
P1 . C31 . 1.829(12) yes
P2 . Ru1 . 2.381(3) yes
P2 . C41 . 1.825(14) yes
P2 . C51 . 1.844(11) yes
P2 . C61 . 1.833(13) yes
Ru1 . S1 . 2.438(3) yes
Ru1 . S2 . 2.430(3) yes
Ru1 . C1 . 2.01(2) yes
S1 . C2 . 1.714(13) yes
S2 . C2 . 1.669(16) yes
C3 . C5 . 1.50(2) yes
C3 . H31 . 0.950 no
C3 . H32 . 0.950 no
C4 . C6 . 1.53(2) yes
C4 . H41 . 0.950 no
C4 . H42 . 0.950 no
C5 . H51 . 0.950 no
C5 . H52 . 0.950 no
C5 . H53 . 0.950 no
C6 . H61 . 0.950 no
C6 . H62 . 0.950 no
C6 . H63 . 0.950 no
C11 . C12 . 1.396(18) yes
C11 . C16 . 1.392(19) yes
C12 . C13 . 1.38(2) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.40(2) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.40(2) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.406(19) yes
C15 . H151 . 0.950 no
C16 . H161 . 0.950 no
C21 . C22 . 1.41(2) yes
C21 . C26 . 1.41(2) yes
C22 . C23 . 1.376(19) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.36(2) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.41(2) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.39(2) yes
C25 . H251 . 0.950 no
C26 . H261 . 0.950 no
C31 . C32 . 1.442(18) yes
C31 . C36 . 1.358(19) yes
C32 . C33 . 1.409(17) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.36(2) yes
C33 . H331 . 0.951 no
C34 . C35 . 1.41(2) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.355(18) yes
C35 . H351 . 0.950 no
C36 . H361 . 0.950 no
C41 . C42 . 1.372(18) yes
C41 . C46 . 1.397(18) yes
C42 . C43 . 1.41(2) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.39(2) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.38(2) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.376(19) yes
C45 . H451 . 0.950 no
C46 . H461 . 0.950 no
C51 . C52 . 1.455(18) yes
C51 . C56 . 1.332(19) yes
C52 . C53 . 1.396(19) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.38(2) yes
C53 . H531 . 0.950 no
C54 . C55 . 1.34(2) yes
C54 . H541 . 0.950 no
C55 . C56 . 1.371(19) yes
C55 . H551 . 0.950 no
C56 . H561 . 0.950 no
C61 . C62 . 1.41(2) yes
C61 . C66 . 1.39(2) yes
C62 . C63 . 1.39(2) yes
C62 . H621 . 0.950 no
C63 . C64 . 1.39(2) yes
C63 . H631 . 0.950 no
C64 . C65 . 1.35(3) yes
C64 . H641 . 0.950 no
C65 . C66 . 1.41(2) yes
C65 . H651 . 0.950 no
C66 . H661 . 0.950 no
C101 . C102 . 1.38(4) yes
C101 . C106 . 1.29(4) yes
C101 . H1011 . 0.949 no
C102 . C103 . 1.38(4) yes
C102 . H1021 . 0.949 no
C103 . C104 . 1.43(4) yes
C103 . H1031 . 0.952 no
C104 . C105 . 1.38(4) yes
C104 . H1041 . 0.952 no
C105 . C106 . 1.42(4) yes
C105 . H1051 . 0.950 no
C106 . H1061 . 0.951 no
C201 . C202 . 1.342(4) yes
C201 . C206 . 1.339(4) yes
C201 . H2011 . 0.950 no
C202 . C203 . 1.343(4) yes
C202 . H2021 . 0.949 no
C203 . C204 . 1.343(4) yes
C203 . H2031 . 0.950 no
C204 . C205 . 1.341(4) yes
C204 . H2041 . 0.950 no
C205 . C206 . 1.340(4) yes
C205 . H2051 . 0.949 no
C206 . H2061 . 0.951 no
C301 . C303 2_657 1.35(3) yes
C301 . C302 . 1.40(3) yes
C301 . H3011 . 0.950 no
C302 . C303 . 1.40(3) yes
C302 . H3021 . 0.950 no
C303 . H3031 . 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 . N6 . C3 . 122.9(12) yes
C2 . N6 . C4 . 120.0(12) yes
C3 . N6 . C4 . 117.1(11) yes
Ru1 . P1 . C11 . 110.9(4) yes
Ru1 . P1 . C21 . 122.1(5) yes
C11 . P1 . C21 . 97.5(6) yes
Ru1 . P1 . C31 . 115.7(4) yes
C11 . P1 . C31 . 104.2(6) yes
C21 . P1 . C31 . 103.7(6) yes
Ru1 . P2 . C41 . 120.7(4) yes
Ru1 . P2 . C51 . 115.1(4) yes
C41 . P2 . C51 . 101.2(6) yes
Ru1 . P2 . C61 . 111.4(4) yes
C41 . P2 . C61 . 103.8(6) yes
C51 . P2 . C61 . 102.5(6) yes
Cl1 . Ru1 . P1 . 89.16(13) yes
Cl1 . Ru1 . P2 . 94.37(13) yes
P1 . Ru1 . P2 . 106.62(11) yes
Cl1 . Ru1 . S1 . 89.46(12) yes
P1 . Ru1 . S1 . 88.91(11) yes
P2 . Ru1 . S1 . 164.03(11) yes
Cl1 . Ru1 . S2 . 86.02(13) yes
P1 . Ru1 . S2 . 160.23(12) yes
P2 . Ru1 . S2 . 92.87(12) yes
S1 . Ru1 . S2 . 71.90(11) yes
Cl1 . Ru1 . C1 . 175.1(5) yes
P1 . Ru1 . C1 . 95.4(5) yes
P2 . Ru1 . C1 . 86.2(5) yes
S1 . Ru1 . C1 . 88.7(5) yes
S2 . Ru1 . C1 . 89.1(4) yes
Ru1 . S1 . C2 . 85.8(5) yes
Ru1 . S2 . C2 . 87.0(4) yes
Ru1 . C1 . O1 . 177(2) yes
S1 . C2 . N6 . 121.1(11) yes
S1 . C2 . S2 . 115.3(7) yes
N6 . C2 . S2 . 123.6(11) yes
N6 . C3 . C5 . 114.1(12) yes
N6 . C3 . H31 . 108.3 no
C5 . C3 . H31 . 108.3 no
N6 . C3 . H32 . 108.3 no
C5 . C3 . H32 . 108.3 no
H31 . C3 . H32 . 109.5 no
N6 . C4 . C6 . 110.7(12) yes
N6 . C4 . H41 . 109.2 no
C6 . C4 . H41 . 109.2 no
N6 . C4 . H42 . 109.2 no
C6 . C4 . H42 . 109.2 no
H41 . C4 . H42 . 109.5 no
C3 . C5 . H51 . 109.5 no
C3 . C5 . H52 . 109.5 no
H51 . C5 . H52 . 109.4 no
C3 . C5 . H53 . 109.5 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
C4 . C6 . H61 . 109.4 no
C4 . C6 . H62 . 109.5 no
H61 . C6 . H62 . 109.5 no
C4 . C6 . H63 . 109.5 no
H61 . C6 . H63 . 109.5 no
H62 . C6 . H63 . 109.5 no
P1 . C11 . C12 . 117.1(10) yes
P1 . C11 . C16 . 123.8(10) yes
C12 . C11 . C16 . 119.0(12) yes
C11 . C12 . C13 . 121.0(14) yes
C11 . C12 . H121 . 119.5 no
C13 . C12 . H121 . 119.5 no
C12 . C13 . C14 . 120.5(14) yes
C12 . C13 . H131 . 119.8 no
C14 . C13 . H131 . 119.8 no
C13 . C14 . C15 . 119.4(13) yes
C13 . C14 . H141 . 120.3 no
C15 . C14 . H141 . 120.3 no
C14 . C15 . C16 . 119.4(14) yes
C14 . C15 . H151 . 120.3 no
C16 . C15 . H151 . 120.3 no
C15 . C16 . C11 . 120.7(13) yes
C15 . C16 . H161 . 119.6 no
C11 . C16 . H161 . 119.7 no
P1 . C21 . C22 . 122.7(11) yes
P1 . C21 . C26 . 119.4(11) yes
C22 . C21 . C26 . 117.9(13) yes
C21 . C22 . C23 . 121.5(14) yes
C21 . C22 . H221 . 119.3 no
C23 . C22 . H221 . 119.3 no
C22 . C23 . C24 . 120.0(15) yes
C22 . C23 . H231 . 120.0 no
C24 . C23 . H231 . 120.0 no
C23 . C24 . C25 . 120.8(14) yes
C23 . C24 . H241 . 119.6 no
C25 . C24 . H241 . 119.6 no
C24 . C25 . C26 . 119.4(15) yes
C24 . C25 . H251 . 120.3 no
C26 . C25 . H251 . 120.3 no
C21 . C26 . C25 . 120.5(15) yes
C21 . C26 . H261 . 119.8 no
C25 . C26 . H261 . 119.8 no
P1 . C31 . C32 . 115.5(9) yes
P1 . C31 . C36 . 125.9(10) yes
C32 . C31 . C36 . 118.6(11) yes
C31 . C32 . C33 . 118.3(13) yes
C31 . C32 . H321 . 120.8 no
C33 . C32 . H321 . 120.9 no
C32 . C33 . C34 . 120.6(14) yes
C32 . C33 . H331 . 119.7 no
C34 . C33 . H331 . 119.7 no
C33 . C34 . C35 . 119.8(12) yes
C33 . C34 . H341 . 120.1 no
C35 . C34 . H341 . 120.1 no
C34 . C35 . C36 . 119.9(13) yes
C34 . C35 . H351 . 120.0 no
C36 . C35 . H351 . 120.1 no
C31 . C36 . C35 . 122.5(14) yes
C31 . C36 . H361 . 118.8 no
C35 . C36 . H361 . 118.8 no
P2 . C41 . C42 . 121.0(10) yes
P2 . C41 . C46 . 119.9(10) yes
C42 . C41 . C46 . 119.0(13) yes
C41 . C42 . C43 . 120.4(12) yes
C41 . C42 . H421 . 119.8 no
C43 . C42 . H421 . 119.8 no
C42 . C43 . C44 . 119.4(13) yes
C42 . C43 . H431 . 120.3 no
C44 . C43 . H431 . 120.3 no
C43 . C44 . C45 . 120.1(13) yes
C43 . C44 . H441 . 119.9 no
C45 . C44 . H441 . 120.0 no
C44 . C45 . C46 . 119.9(12) yes
C44 . C45 . H451 . 120.1 no
C46 . C45 . H451 . 120.0 no
C41 . C46 . C45 . 121.1(12) yes
C41 . C46 . H461 . 119.4 no
C45 . C46 . H461 . 119.5 no
P2 . C51 . C52 . 119.2(10) yes
P2 . C51 . C56 . 123.4(10) yes
C52 . C51 . C56 . 117.3(11) yes
C51 . C52 . C53 . 119.6(13) yes
C51 . C52 . H521 . 120.2 no
C53 . C52 . H521 . 120.2 no
C52 . C53 . C54 . 119.9(14) yes
C52 . C53 . H531 . 120.0 no
C54 . C53 . H531 . 120.1 no
C53 . C54 . C55 . 118.2(12) yes
C53 . C54 . H541 . 120.9 no
C55 . C54 . H541 . 120.9 no
C54 . C55 . C56 . 123.8(15) yes
C54 . C55 . H551 . 118.1 no
C56 . C55 . H551 . 118.1 no
C55 . C56 . C51 . 121.0(14) yes
C55 . C56 . H561 . 119.5 no
C51 . C56 . H561 . 119.5 no
P2 . C61 . C62 . 117.5(10) yes
P2 . C61 . C66 . 123.4(11) yes
C62 . C61 . C66 . 119.1(13) yes
C61 . C62 . C63 . 120.1(14) yes
C61 . C62 . H621 . 120.0 no
C63 . C62 . H621 . 120.0 no
C62 . C63 . C64 . 120.4(16) yes
C62 . C63 . H631 . 119.8 no
C64 . C63 . H631 . 119.8 no
C63 . C64 . C65 . 119.6(16) yes
C63 . C64 . H641 . 120.2 no
C65 . C64 . H641 . 120.2 no
C64 . C65 . C66 . 121.4(17) yes
C64 . C65 . H651 . 119.3 no
C66 . C65 . H651 . 119.3 no
C65 . C66 . C61 . 119.4(15) yes
C65 . C66 . H661 . 120.3 no
C61 . C66 . H661 . 120.3 no
C102 . C101 . C106 . 122(3) yes
C102 . C101 . H1011 . 118.7 no
C106 . C101 . H1011 . 118.8 no
C101 . C102 . C103 . 120(3) yes
C101 . C102 . H1021 . 120.2 no
C103 . C102 . H1021 . 120.2 no
C102 . C103 . C104 . 118(3) yes
C102 . C103 . H1031 . 120.9 no
C104 . C103 . H1031 . 121.2 no
C103 . C104 . C105 . 121(3) yes
C103 . C104 . H1041 . 119.1 no
C105 . C104 . H1041 . 119.7 no
C104 . C105 . C106 . 117(3) yes
C104 . C105 . H1051 . 121.6 no
C106 . C105 . H1051 . 121.8 no
C105 . C106 . C101 . 122(3) yes
C105 . C106 . H1061 . 119.0 no
C101 . C106 . H1061 . 118.7 no
C202 . C201 . C206 . 118(2) yes
C202 . C201 . H2011 . 121.1 no
C206 . C201 . H2011 . 121.1 no
C201 . C202 . C203 . 121(2) yes
C201 . C202 . H2021 . 119.6 no
C203 . C202 . H2021 . 119.7 no
C202 . C203 . C204 . 118(2) yes
C202 . C203 . H2031 . 120.8 no
C204 . C203 . H2031 . 120.8 no
C203 . C204 . C205 . 124(2) yes
C203 . C204 . H2041 . 118.2 no
C205 . C204 . H2041 . 118.2 no
C204 . C205 . C206 . 115(2) yes
C204 . C205 . H2051 . 122.4 no
C206 . C205 . H2051 . 122.5 no
C205 . C206 . C201 . 124(2) yes
C205 . C206 . H2061 . 117.8 no
C201 . C206 . H2061 . 117.8 no
C303 2_657 C301 . C302 . 118.3(19) yes
C303 2_657 C301 . H3011 . 120.9 no
C302 . C301 . H3011 . 120.9 no
C301 . C302 . C303 . 120.8(18) yes
C301 . C302 . H3021 . 119.6 no
C303 . C302 . H3021 . 119.6 no
C302 . C303 . C301 2_657 121.0(18) yes
C302 . C303 . H3031 . 119.5 no
C301 2_657 C303 . H3031 . 119.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C16 . H161 . C32 . 133.7(9) 0.950 2.434 3.17(2) yes
C22 . H221 . C41 . 148.0(8) 0.950 2.553 3.40(2) yes
C66 . H661 . C46 . 130.3(10) 0.950 2.527 3.22(2) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 17/07/14 at 00:48:23
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
REM CONT CL(1, U'S) UNTIL S(2) 
REM CONT C(1, U[ISO]) 
REM CONT C(2, U'S) UNTIL C(303) 
REM CONT C(1, OCC) O(1, OCC) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 17/07/14 at 00:48:23
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM 
U(IJ) 0.0, 0.01 = C(51) TO C(52) 
U(IJ) 0.0, 0.01 = C(51) TO C(53) 
REM 
PLANAR C(201) UNTIL C(206) 
REM 
DIST 0.0, 0.005 = MEAN C(201) TO C(202), C(202) TO C(203) 
DIST 0.0, 0.005 = MEAN C(202) TO C(203), C(203) TO C(204) 
DIST 0.0, 0.005 = MEAN C(203) TO C(204), C(204) TO C(205) 
DIST 0.0, 0.005 = MEAN C(204) TO C(205), C(205) TO C(206) 
DIST 0.0, 0.005 = MEAN C(205) TO C(206), C(206) TO C(201) 
DIST 0.0, 0.005 = MEAN C(206) TO C(201), C(201) TO C(202) 
REM 
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
-5 -3 2 x .
5 3 0 x .
-1 7 10 x .
5 -1 6 x .
5 0 4 x .
5 6 1 x .
-5 -6 1 x .
5 5 9 x .
-5 -5 2 x .
5 -2 5 x .
5 4 0 x .
0 2 3 x .
0 -3 4 x .
0 -1 4 x .
0 1 9 x .
0 -4 4 x .
0 -1 8 x .



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/hexane'
####################################################################### 
# 
# 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_jas145
_database_code_depnum_ccdc_archive 'CCDC 1037275'
_audit_update_record             
;
2014-12-03 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
_audit_creation_date             14-06-10
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'C:\Users\Jas\Desktop\jas145 (JSW At 21:26 on'
_chemical_name_systematic        ?
_chemical_melting_point          ?

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
# 

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   15.31460(10)
_cell_length_b                   15.99840(10)
_cell_length_c                   17.15680(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.9667(5)
_cell_angle_gamma                90
_cell_volume                     4152.20(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
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 0.0181 0.0091 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'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 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 0.0492 0.0322 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 0.2955 0.4335 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 0.0552 3.2960 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 0.3331 0.5567 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 = C86 H84 Cl6 N2 O2 P4 Ru2 S4 
# Dc =      2.95 Fooo =   1888.00 Mu =    135.43 M =    922.32
# Found Formula = C43 H42 Cl3 N1 O1 P2 Ru1 S2 
# Dc =      1.48 FOOO =   1888.00 Mu =     67.71 M =    461.16

_chemical_formula_sum            'C43 H42 Cl3 N1 O1 P2 Ru1 S2'
_chemical_formula_moiety         'C42 H40 Cl1 N1 O1 P2 Ru1 S2, C1 H2 Cl2'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         922.32


_cell_measurement_reflns_used    18247
_cell_measurement_theta_min      3
_cell_measurement_theta_max      72
_cell_measurement_temperature    150

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.129
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_max          0.533

_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1888
_exptl_absorpt_coefficient_mu    6.771

# Sheldrick geometric approximatio 0.33 0.42 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.15
_exptl_absorpt_correction_T_max  0.42
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            22660
_reflns_number_total             4107
_diffrn_reflns_av_R_equivalents  0.044
# Number of reflections without Friedels Law is 6674 
# Number of reflections with Friedels Law is 4107 
# Theoretical number of reflections is about 4105 


_diffrn_reflns_theta_min         4.022
_diffrn_reflns_theta_max         72.329
_diffrn_measured_fraction_theta_max 1.000

_diffrn_reflns_theta_full        72.329
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -18
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   1.54
_oxford_diffrn_Wilson_scale      0.23

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

_refine_diff_density_min         -0.84
_refine_diff_density_max         1.71


# 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>0.0\s(I)
_refine_ls_number_reflns         4089
_refine_ls_number_restraints     2
_refine_ls_number_parameters     257
_oxford_refine_ls_R_factor_ref   0.0342
_refine_ls_wR_factor_ref         0.0952
_refine_ls_goodness_of_fit_ref   1.0157
_refine_ls_shift/su_max          0.0042858
_refine_ls_shift/su_mean         0.0000740


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4089
_refine_ls_R_factor_all          0.0342
_refine_ls_wR_factor_all         0.0952

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4077
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_gt          0.0951

# 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 #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² + 4.94P] 
 ,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
Cl1 Cl 0.34691(17) 0.90500(11) 0.68077(12) 0.0208 0.5000 Uani . . . . . .
Cl101 Cl 0.54475(8) 1.45061(6) 0.68189(7) 0.0741 1.0000 Uani . . . . . .
N1 N 0.5000 1.16259(17) 0.7500 0.0278 1.0000 Uani S T . . . .
O1 O 0.6858(4) 0.9046(5) 0.8339(5) 0.0286 0.5000 Uani . . . . . .
P1 P 0.55834(3) 0.80859(3) 0.65912(3) 0.0188 1.0000 Uani . . . . . .
Ru1 Ru 0.5000 0.897415(12) 0.7500 0.0156 1.0000 Uani S T . . . .
S1 S 0.53039(3) 1.02005(3) 0.67540(3) 0.0199 1.0000 Uani . . . . . .
C1 C 0.6127(5) 0.8990(4) 0.8028(4) 0.0196 0.5000 Uani . . . . . .
C2 C 0.5000 1.0802(2) 0.7500 0.0213 1.0000 Uani S T . . . .
C3 C 0.52261(18) 1.21107(15) 0.68301(15) 0.0324 1.0000 Uani . . . . . .
C4 C 0.4411(2) 1.24029(17) 0.62877(16) 0.0396 1.0000 Uani . . . . . .
C11 C 0.48226(14) 0.75636(14) 0.58056(12) 0.0240 1.0000 Uani . . . . . .
C12 C 0.41556(15) 0.80318(16) 0.53544(14) 0.0292 1.0000 Uani . . . . . .
C13 C 0.35572(16) 0.7647(2) 0.47652(15) 0.0392 1.0000 Uani . . . . . .
C14 C 0.36107(18) 0.6798(2) 0.46296(16) 0.0427 1.0000 Uani . . . . . .
C15 C 0.42568(19) 0.63298(18) 0.50781(16) 0.0399 1.0000 Uani . . . . . .
C16 C 0.48570(16) 0.67035(15) 0.56617(14) 0.0297 1.0000 Uani . . . . . .
C21 C 0.63038(14) 0.87049(13) 0.60450(13) 0.0213 1.0000 Uani . . . . . .
C22 C 0.71897(16) 0.88147(15) 0.63746(14) 0.0267 1.0000 Uani . . . . . .
C23 C 0.77439(16) 0.92952(17) 0.59872(16) 0.0340 1.0000 Uani . . . . . .
C24 C 0.74235(18) 0.96827(16) 0.52812(15) 0.0343 1.0000 Uani . . . . . .
C25 C 0.65460(17) 0.95901(15) 0.49570(14) 0.0306 1.0000 Uani . . . . . .
C26 C 0.59880(16) 0.91035(14) 0.53357(14) 0.0258 1.0000 Uani . . . . . .
C31 C 0.63341(13) 0.72433(13) 0.69808(12) 0.0213 1.0000 Uani . . . . . .
C32 C 0.68707(16) 0.68407(15) 0.65021(14) 0.0288 1.0000 Uani . . . . . .
C33 C 0.74110(17) 0.61857(16) 0.68026(17) 0.0332 1.0000 Uani . . . . . .
C34 C 0.74415(17) 0.59320(15) 0.75787(17) 0.0318 1.0000 Uani . . . . . .
C35 C 0.69281(15) 0.63366(15) 0.80563(14) 0.0286 1.0000 Uani . . . . . .
C36 C 0.63797(14) 0.69923(14) 0.77568(13) 0.0239 1.0000 Uani . . . . . .
C101 C 0.500000(10) 1.5106(3) 0.750000(10) 0.0523 1.0000 Uani S T . . . .
H31 H 0.5573 1.2587 0.7066 0.0397 1.0000 Uiso R . . . . .
H32 H 0.5574 1.1765 0.6546 0.0401 1.0000 Uiso R . . . . .
H41 H 0.4586 1.2732 0.5882 0.0592 1.0000 Uiso R . . . . .
H42 H 0.4049 1.2731 0.6588 0.0603 1.0000 Uiso R . . . . .
H43 H 0.4104 1.1908 0.6063 0.0600 1.0000 Uiso R . . . . .
H121 H 0.4124 0.8600 0.5444 0.0350 1.0000 Uiso R . . . . .
H131 H 0.3124 0.7961 0.4474 0.0469 1.0000 Uiso R . . . . .
H141 H 0.3212 0.6530 0.4233 0.0521 1.0000 Uiso R . . . . .
H151 H 0.4278 0.5743 0.4991 0.0482 1.0000 Uiso R . . . . .
H161 H 0.5266 0.6387 0.5976 0.0356 1.0000 Uiso R . . . . .
H221 H 0.7409 0.8589 0.6857 0.0318 1.0000 Uiso R . . . . .
H231 H 0.8328 0.9355 0.6201 0.0420 1.0000 Uiso R . . . . .
H241 H 0.7799 1.0001 0.5016 0.0420 1.0000 Uiso R . . . . .
H251 H 0.6322 0.9841 0.4465 0.0375 1.0000 Uiso R . . . . .
H261 H 0.5392 0.9052 0.5099 0.0322 1.0000 Uiso R . . . . .
H321 H 0.6864 0.7013 0.5984 0.0351 1.0000 Uiso R . . . . .
H331 H 0.7750 0.5909 0.6488 0.0412 1.0000 Uiso R . . . . .
H341 H 0.7806 0.5502 0.7782 0.0388 1.0000 Uiso R . . . . .
H351 H 0.6952 0.6171 0.8571 0.0345 1.0000 Uiso R . . . . .
H361 H 0.6046 0.7253 0.8083 0.0292 1.0000 Uiso R . . . . .
H1011 H 0.5467 1.5450 0.7781 0.0664 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.121(17)
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
Cl1 . Ru1 . 2.461(3) yes
Cl101 . C101 . 1.734(3) yes
N1 . C3 6_656 1.472(3) yes
N1 . C2 . 1.318(4) yes
N1 . C3 . 1.472(3) yes
O1 . C1 . 1.165(8) yes
P1 . Ru1 . 2.3839(5) yes
P1 . C11 . 1.839(2) yes
P1 . C21 . 1.844(2) yes
P1 . C31 . 1.829(2) yes
Ru1 . S1 6_656 2.4268(5) yes
Ru1 . C1 6_656 1.821(9) yes
Ru1 . S1 . 2.4268(5) yes
Ru1 . C1 . 1.821(9) yes
S1 . C2 . 1.7221(19) yes
C3 . C4 . 1.510(4) yes
C3 . H31 . 0.980 no
C3 . H32 . 0.952 no
C4 . H41 . 0.945 no
C4 . H42 . 0.968 no
C4 . H43 . 0.969 no
C11 . C12 . 1.399(3) yes
C11 . C16 . 1.400(3) yes
C12 . C13 . 1.397(4) yes
C12 . H121 . 0.924 no
C13 . C14 . 1.383(5) yes
C13 . H131 . 0.917 no
C14 . C15 . 1.376(5) yes
C14 . H141 . 0.943 no
C15 . C16 . 1.385(4) yes
C15 . H151 . 0.952 no
C16 . H161 . 0.913 no
C21 . C22 . 1.397(3) yes
C21 . C26 . 1.392(3) yes
C22 . C23 . 1.389(3) yes
C22 . H221 . 0.918 no
C23 . C24 . 1.381(4) yes
C23 . H231 . 0.918 no
C24 . C25 . 1.380(4) yes
C24 . H241 . 0.938 no
C25 . C26 . 1.390(3) yes
C25 . H251 . 0.949 no
C26 . H261 . 0.943 no
C31 . C32 . 1.405(3) yes
C31 . C36 . 1.382(3) yes
C32 . C33 . 1.384(3) yes
C32 . H321 . 0.929 no
C33 . C34 . 1.386(4) yes
C33 . H331 . 0.919 no
C34 . C35 . 1.382(4) yes
C34 . H341 . 0.921 no
C35 . C36 . 1.391(3) yes
C35 . H351 . 0.918 no
C36 . H361 . 0.914 no
C101 . H1011 6_656 0.968 no
C101 . H1011 . 0.968 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 6_656 N1 . C2 . 121.80(13) yes
C3 6_656 N1 . C3 . 116.4(3) yes
C2 . N1 . C3 . 121.80(13) yes
Ru1 . P1 . C11 . 119.41(7) yes
Ru1 . P1 . C21 . 109.10(7) yes
C11 . P1 . C21 . 103.44(10) yes
Ru1 . P1 . C31 . 118.59(7) yes
C11 . P1 . C31 . 102.90(10) yes
C21 . P1 . C31 . 100.94(9) yes
Cl1 . Ru1 . Cl1 6_656 174.35(8) yes
Cl1 . Ru1 . S1 6_656 88.17(4) yes
Cl1 6_656 Ru1 . S1 6_656 87.26(4) yes
Cl1 . Ru1 . P1 . 98.03(4) yes
Cl1 6_656 Ru1 . P1 . 85.36(4) yes
S1 6_656 Ru1 . P1 . 161.637(19) yes
Cl1 . Ru1 . P1 6_656 85.36(4) yes
Cl1 6_656 Ru1 . P1 6_656 98.03(4) yes
S1 6_656 Ru1 . P1 6_656 90.848(16) yes
P1 . Ru1 . P1 6_656 106.81(3) yes
Cl1 . Ru1 . C1 6_656 2.21(19) yes
Cl1 6_656 Ru1 . C1 6_656 176.2(2) yes
S1 6_656 Ru1 . C1 6_656 90.3(2) yes
P1 . Ru1 . C1 6_656 96.1(2) yes
P1 6_656 Ru1 . C1 6_656 84.9(2) yes
Cl1 . Ru1 . S1 . 87.26(4) yes
Cl1 6_656 Ru1 . S1 . 88.17(4) yes
S1 6_656 Ru1 . S1 . 72.11(2) yes
P1 . Ru1 . S1 . 90.847(16) yes
P1 6_656 Ru1 . S1 . 161.637(19) yes
Cl1 . Ru1 . C1 . 176.2(2) yes
Cl1 6_656 Ru1 . C1 . 2.21(19) yes
S1 6_656 Ru1 . C1 . 88.3(2) yes
P1 . Ru1 . C1 . 84.9(2) yes
P1 6_656 Ru1 . C1 . 96.1(2) yes
C1 6_656 Ru1 . S1 . 88.3(2) yes
C1 6_656 Ru1 . C1 . 178.4(4) yes
S1 . Ru1 . C1 . 90.3(2) yes
Ru1 . S1 . C2 . 87.90(9) yes
O1 . C1 . Ru1 . 175.7(8) yes
S1 6_656 C2 . S1 . 112.08(19) yes
S1 6_656 C2 . N1 . 123.96(9) yes
S1 . C2 . N1 . 123.96(9) yes
N1 . C3 . C4 . 111.83(19) yes
N1 . C3 . H31 . 105.4 no
C4 . C3 . H31 . 110.9 no
N1 . C3 . H32 . 108.2 no
C4 . C3 . H32 . 109.8 no
H31 . C3 . H32 . 110.6 no
C3 . C4 . H41 . 108.9 no
C3 . C4 . H42 . 109.1 no
H41 . C4 . H42 . 110.1 no
C3 . C4 . H43 . 107.2 no
H41 . C4 . H43 . 109.7 no
H42 . C4 . H43 . 111.8 no
P1 . C11 . C12 . 119.12(18) yes
P1 . C11 . C16 . 122.59(18) yes
C12 . C11 . C16 . 118.2(2) yes
C11 . C12 . C13 . 120.3(2) yes
C11 . C12 . H121 . 119.2 no
C13 . C12 . H121 . 120.5 no
C12 . C13 . C14 . 120.4(3) yes
C12 . C13 . H131 . 119.3 no
C14 . C13 . H131 . 120.3 no
C13 . C14 . C15 . 119.8(2) yes
C13 . C14 . H141 . 121.2 no
C15 . C14 . H141 . 119.0 no
C14 . C15 . C16 . 120.5(3) yes
C14 . C15 . H151 . 119.2 no
C16 . C15 . H151 . 120.3 no
C11 . C16 . C15 . 120.8(2) yes
C11 . C16 . H161 . 118.9 no
C15 . C16 . H161 . 120.2 no
P1 . C21 . C22 . 118.82(17) yes
P1 . C21 . C26 . 122.44(17) yes
C22 . C21 . C26 . 118.6(2) yes
C21 . C22 . C23 . 120.2(2) yes
C21 . C22 . H221 . 120.8 no
C23 . C22 . H221 . 119.0 no
C22 . C23 . C24 . 120.5(2) yes
C22 . C23 . H231 . 119.8 no
C24 . C23 . H231 . 119.7 no
C23 . C24 . C25 . 119.7(2) yes
C23 . C24 . H241 . 120.6 no
C25 . C24 . H241 . 119.7 no
C24 . C25 . C26 . 120.2(2) yes
C24 . C25 . H251 . 120.4 no
C26 . C25 . H251 . 119.3 no
C21 . C26 . C25 . 120.7(2) yes
C21 . C26 . H261 . 121.2 no
C25 . C26 . H261 . 118.2 no
P1 . C31 . C32 . 121.04(17) yes
P1 . C31 . C36 . 120.04(16) yes
C32 . C31 . C36 . 118.9(2) yes
C31 . C32 . C33 . 120.0(2) yes
C31 . C32 . H321 . 120.2 no
C33 . C32 . H321 . 119.8 no
C32 . C33 . C34 . 120.5(2) yes
C32 . C33 . H331 . 120.4 no
C34 . C33 . H331 . 119.1 no
C33 . C34 . C35 . 119.7(2) yes
C33 . C34 . H341 . 120.7 no
C35 . C34 . H341 . 119.5 no
C34 . C35 . C36 . 120.1(2) yes
C34 . C35 . H351 . 119.6 no
C36 . C35 . H351 . 120.3 no
C35 . C36 . C31 . 120.8(2) yes
C35 . C36 . H361 . 118.7 no
C31 . C36 . H361 . 120.5 no
Cl101 . C101 . Cl101 6_656 112.7(2) yes
Cl101 . C101 . H1011 6_656 108.5 no
Cl101 6_656 C101 . H1011 6_656 108.1 no
Cl101 . C101 . H1011 . 108.1 no
Cl101 6_656 C101 . H1011 . 108.5 no
H1011 6_656 C101 . H1011 . 110.9 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
C14 . H141 . O1 7_464 166.4(2) 0.943 2.552 3.476(4) yes
C16 . H161 . C32 . 125.00 0.913 2.587 3.202(4) yes
C26 . H261 . C12 . 132.00 0.943 2.588 3.293(4) yes
C36 . H361 . C11 6_656 163.08(7) 0.914 2.539 3.424(4) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 10/06/14 at 21:50:25
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   3,X'S) H   (  31,X'S) H   (  32,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) H   (  42,X'S) H   (  43,X'S) 
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   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   ( 101,X'S) H   (1011,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 10/06/14 at 21:50:25
#
#LIST     16                                                                    
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
4 0 2 x .


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/hexane'
####################################################################### 
# 
# 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_jas149
_database_code_depnum_ccdc_archive 'CCDC 1037276'
_audit_update_record             
;
2014-12-03 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
_audit_creation_date             14-06-27
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'THIS IS THE DEFAULT SETTING FOR THE TITLE, P'
_chemical_name_systematic        ?
_chemical_melting_point          ?

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
# 

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          SQUEEZE
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   9.90371(17)
_cell_length_b                   15.5276(3)
_cell_length_c                   18.2972(3)
_cell_angle_alpha                66.3796(16)
_cell_angle_beta                 77.3401(15)
_cell_angle_gamma                88.4075(14)
_cell_volume                     2509.67(8)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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 0.0181 0.0091 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'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 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 0.0492 0.0322 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 0.2955 0.4335 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 0.0552 3.2960 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 0.3331 0.5567 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            2

# Given Formula = C44 H42 Cl7 N1 O1 P2 Ru1 S2 
# Dc =      1.42 Fooo =   1092.00 Mu =     75.98 M =   1076.14
# Found Formula = C44 H42 Cl7 N1 O1 P2 Ru1 S2 
# Dc =      1.42 FOOO =   1092.00 Mu =     75.98 M =   1076.14

_chemical_formula_sum            'C44 H42 Cl7 N1 O1 P2 Ru1 S2'
_chemical_formula_moiety         'C42 H40 Cl1 N1 O1 P2 Ru1 S2, 2(C1 H1 Cl3)'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         1076.14


_cell_measurement_reflns_used    20953
_cell_measurement_theta_min      5
_cell_measurement_theta_max      72
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.140
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_max          0.278

_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1092
_exptl_absorpt_coefficient_mu    7.598

# Sheldrick geometric approximatio 0.18 0.35 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_T_max  0.35
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.023 0.500 0.500 273 45 ' '
_platon_squeeze_details          
;
;

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            30901
_reflns_number_total             9887
_diffrn_reflns_av_R_equivalents  0.025
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9887 
# Theoretical number of reflections is about 19838 


_diffrn_reflns_theta_min         3.113
_diffrn_reflns_theta_max         72.295
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        72.295
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -11
_reflns_limit_h_max              12
_reflns_limit_k_min              -17
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   1.72
_oxford_diffrn_Wilson_scale      0.07

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

_refine_diff_density_min         -1.35
_refine_diff_density_max         1.12


# 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>0.0\s(I)
_refine_ls_number_reflns         9838
_refine_ls_number_restraints     0
_refine_ls_number_parameters     550
_oxford_refine_ls_R_factor_ref   0.0356
_refine_ls_wR_factor_ref         0.0818
_refine_ls_goodness_of_fit_ref   0.9016
_refine_ls_shift/su_max          0.0003791
_refine_ls_shift/su_mean         0.0000145


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9838
_refine_ls_R_factor_all          0.0356
_refine_ls_wR_factor_all         0.0818

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9682
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_gt          0.0817

# 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    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.230E+04 0.377E+04 0.242E+04 0.107E+04 295. 
;

# 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
Cl1 Cl 0.3847(2) 0.04910(14) 0.18929(11) 0.0193 0.5000 Uani . . . . . .
Cl2 Cl -0.0036(2) 0.22283(15) 0.25161(10) 0.0215 0.5000 Uani . . . . . .
Cl101 Cl -0.3616(2) -0.41449(10) 0.24776(11) 0.1118 1.0000 Uani . . . . . .
Cl102 Cl -0.37445(14) -0.27369(11) 0.31135(11) 0.1006 1.0000 Uani . . . . . .
Cl103 Cl -0.58051(13) -0.29004(11) 0.23058(11) 0.1128 1.0000 Uani . . . . . .
Cl201 Cl -0.02874(10) 0.50400(6) 0.18728(7) 0.0681 1.0000 Uani . . . . . .
Cl202 Cl 0.24135(11) 0.52002(7) 0.21627(7) 0.0697 1.0000 Uani . . . . . .
Cl203 Cl 0.0289(3) 0.39699(13) 0.34399(7) 0.1520 1.0000 Uani . . . . . .
N1 N 0.4101(2) 0.25201(14) 0.32945(13) 0.0245 1.0000 Uani . . . . . .
O1 O -0.0571(5) 0.2394(4) 0.2620(4) 0.0276 0.5000 Uani . . . . . .
O2 O 0.4247(6) 0.0242(4) 0.1813(4) 0.0252 0.5000 Uani . . . . . .
P1 P 0.14327(6) 0.19191(4) 0.08579(3) 0.0176 1.0000 Uani . . . . . .
P2 P 0.05474(6) -0.02166(4) 0.28997(3) 0.0172 1.0000 Uani . . . . . .
Ru1 Ru 0.180862(16) 0.127654(11) 0.221352(9) 0.0151 1.0000 Uani . . . . . .
S1 S 0.24168(6) 0.10804(4) 0.34832(3) 0.0202 1.0000 Uani . . . . . .
S2 S 0.33521(6) 0.26240(4) 0.19321(3) 0.0221 1.0000 Uani . . . . . .
C1 C 0.0331(9) 0.1923(5) 0.2472(5) 0.0228 0.5000 Uani . . . . . .
C2 C 0.3316(9) 0.0635(7) 0.1963(6) 0.0219 0.5000 Uani . . . . . .
C3 C 0.3399(2) 0.21345(16) 0.29549(14) 0.0207 1.0000 Uani . . . . . .
C4 C 0.4067(3) 0.20894(19) 0.41758(17) 0.0315 1.0000 Uani . . . . . .
C5 C 0.5005(3) 0.33910(18) 0.28020(17) 0.0306 1.0000 Uani . . . . . .
C6 C 0.3076(4) 0.2541(3) 0.4650(2) 0.0510 1.0000 Uani . . . . . .
C7 C 0.6485(3) 0.3183(3) 0.2539(2) 0.0449 1.0000 Uani . . . . . .
C11 C 0.2186(3) 0.31429(16) 0.03242(14) 0.0228 1.0000 Uani . . . . . .
C12 C 0.3486(3) 0.33968(19) -0.02038(18) 0.0349 1.0000 Uani . . . . . .
C13 C 0.4040(4) 0.4326(2) -0.0546(2) 0.0469 1.0000 Uani . . . . . .
C14 C 0.3296(4) 0.5013(2) -0.03812(19) 0.0441 1.0000 Uani . . . . . .
C15 C 0.1994(4) 0.47717(19) 0.01389(19) 0.0396 1.0000 Uani . . . . . .
C16 C 0.1448(3) 0.38433(18) 0.05003(16) 0.0306 1.0000 Uani . . . . . .
C21 C 0.2132(2) 0.13956(15) 0.01220(13) 0.0205 1.0000 Uani . . . . . .
C22 C 0.3541(3) 0.12229(17) -0.00317(15) 0.0248 1.0000 Uani . . . . . .
C23 C 0.4063(3) 0.08318(19) -0.05911(16) 0.0304 1.0000 Uani . . . . . .
C24 C 0.3197(3) 0.0585(2) -0.09883(16) 0.0336 1.0000 Uani . . . . . .
C25 C 0.1802(3) 0.0736(2) -0.08284(17) 0.0331 1.0000 Uani . . . . . .
C26 C 0.1273(3) 0.11433(18) -0.02811(15) 0.0260 1.0000 Uani . . . . . .
C31 C -0.0368(2) 0.20787(16) 0.07583(14) 0.0195 1.0000 Uani . . . . . .
C32 C -0.1429(3) 0.15023(17) 0.13887(15) 0.0252 1.0000 Uani . . . . . .
C33 C -0.2805(3) 0.16033(19) 0.13361(16) 0.0304 1.0000 Uani . . . . . .
C34 C -0.3137(3) 0.22875(19) 0.06449(17) 0.0286 1.0000 Uani . . . . . .
C35 C -0.2082(3) 0.28590(17) 0.00082(16) 0.0265 1.0000 Uani . . . . . .
C36 C -0.0711(3) 0.27571(17) 0.00603(15) 0.0249 1.0000 Uani . . . . . .
C41 C 0.1177(2) -0.09499(16) 0.38196(14) 0.0210 1.0000 Uani . . . . . .
C42 C 0.0446(3) -0.11520(18) 0.46160(15) 0.0268 1.0000 Uani . . . . . .
C43 C 0.0958(3) -0.1754(2) 0.52808(16) 0.0338 1.0000 Uani . . . . . .
C44 C 0.2208(3) -0.2144(2) 0.51521(17) 0.0373 1.0000 Uani . . . . . .
C45 C 0.2955(3) -0.1936(2) 0.43649(19) 0.0397 1.0000 Uani . . . . . .
C46 C 0.2442(3) -0.13466(19) 0.37014(16) 0.0307 1.0000 Uani . . . . . .
C51 C 0.0668(2) -0.10714(16) 0.24330(14) 0.0212 1.0000 Uani . . . . . .
C52 C 0.0073(3) -0.19870(18) 0.29039(16) 0.0304 1.0000 Uani . . . . . .
C53 C 0.0195(3) -0.26544(19) 0.25728(18) 0.0364 1.0000 Uani . . . . . .
C54 C 0.0931(3) -0.24168(19) 0.17742(18) 0.0328 1.0000 Uani . . . . . .
C55 C 0.1537(3) -0.15176(18) 0.13059(15) 0.0279 1.0000 Uani . . . . . .
C56 C 0.1405(2) -0.08443(16) 0.16382(14) 0.0226 1.0000 Uani . . . . . .
C61 C -0.1324(2) -0.02096(16) 0.32912(14) 0.0220 1.0000 Uani . . . . . .
C62 C -0.1770(3) 0.02612(17) 0.37997(15) 0.0260 1.0000 Uani . . . . . .
C63 C -0.3175(3) 0.03289(19) 0.40731(18) 0.0339 1.0000 Uani . . . . . .
C64 C -0.4148(3) -0.0048(2) 0.38235(18) 0.0360 1.0000 Uani . . . . . .
C65 C -0.3718(3) -0.0502(2) 0.33086(17) 0.0334 1.0000 Uani . . . . . .
C66 C -0.2312(3) -0.05896(18) 0.30462(15) 0.0256 1.0000 Uani . . . . . .
C101 C -0.4072(4) -0.3020(3) 0.2348(3) 0.0621 1.0000 Uani . . . . . .
C201 C 0.0968(5) 0.4445(2) 0.2401(2) 0.0551 1.0000 Uani . . . . . .
H41 H 0.4993 0.2142 0.4259 0.0379 1.0000 Uiso . . . . . .
H42 H 0.3756 0.1425 0.4384 0.0385 1.0000 Uiso . . . . . .
H51 H 0.4999 0.3757 0.3132 0.0366 1.0000 Uiso . . . . . .
H52 H 0.4654 0.3752 0.2324 0.0371 1.0000 Uiso . . . . . .
H61 H 0.3086 0.2245 0.5222 0.0757 1.0000 Uiso . . . . . .
H62 H 0.3375 0.3188 0.4451 0.0754 1.0000 Uiso . . . . . .
H63 H 0.2154 0.2508 0.4569 0.0756 1.0000 Uiso . . . . . .
H72 H 0.7051 0.3757 0.2253 0.0668 1.0000 Uiso . . . . . .
H73 H 0.6829 0.2804 0.3013 0.0670 1.0000 Uiso . . . . . .
H71 H 0.6543 0.2856 0.2183 0.0668 1.0000 Uiso . . . . . .
H121 H 0.3996 0.2951 -0.0336 0.0418 1.0000 Uiso . . . . . .
H131 H 0.4930 0.4486 -0.0894 0.0556 1.0000 Uiso . . . . . .
H141 H 0.3660 0.5627 -0.0619 0.0530 1.0000 Uiso . . . . . .
H151 H 0.1478 0.5228 0.0249 0.0484 1.0000 Uiso . . . . . .
H161 H 0.0583 0.3687 0.0870 0.0367 1.0000 Uiso . . . . . .
H221 H 0.4126 0.1357 0.0252 0.0290 1.0000 Uiso . . . . . .
H231 H 0.5005 0.0756 -0.0710 0.0361 1.0000 Uiso . . . . . .
H241 H 0.3552 0.0330 -0.1358 0.0397 1.0000 Uiso . . . . . .
H251 H 0.1210 0.0583 -0.1105 0.0399 1.0000 Uiso . . . . . .
H261 H 0.0330 0.1238 -0.0175 0.0309 1.0000 Uiso . . . . . .
H321 H -0.1214 0.1044 0.1855 0.0301 1.0000 Uiso . . . . . .
H331 H -0.3502 0.1200 0.1777 0.0375 1.0000 Uiso . . . . . .
H341 H -0.4067 0.2364 0.0614 0.0342 1.0000 Uiso . . . . . .
H351 H -0.2302 0.3316 -0.0462 0.0328 1.0000 Uiso . . . . . .
H361 H -0.0007 0.3147 -0.0374 0.0305 1.0000 Uiso . . . . . .
H421 H -0.0417 -0.0889 0.4706 0.0323 1.0000 Uiso . . . . . .
H431 H 0.0460 -0.1891 0.5814 0.0407 1.0000 Uiso . . . . . .
H441 H 0.2554 -0.2542 0.5594 0.0456 1.0000 Uiso . . . . . .
H451 H 0.3796 -0.2197 0.4271 0.0479 1.0000 Uiso . . . . . .
H461 H 0.2946 -0.1227 0.3179 0.0373 1.0000 Uiso . . . . . .
H521 H -0.0401 -0.2152 0.3451 0.0356 1.0000 Uiso . . . . . .
H531 H -0.0223 -0.3253 0.2885 0.0440 1.0000 Uiso . . . . . .
H541 H 0.1014 -0.2866 0.1550 0.0389 1.0000 Uiso . . . . . .
H551 H 0.2049 -0.1356 0.0771 0.0332 1.0000 Uiso . . . . . .
H561 H 0.1830 -0.0243 0.1322 0.0274 1.0000 Uiso . . . . . .
H621 H -0.1120 0.0530 0.3969 0.0305 1.0000 Uiso . . . . . .
H631 H -0.3457 0.0626 0.4433 0.0409 1.0000 Uiso . . . . . .
H641 H -0.5081 0.0007 0.4005 0.0427 1.0000 Uiso . . . . . .
H651 H -0.4364 -0.0742 0.3126 0.0398 1.0000 Uiso . . . . . .
H661 H -0.2040 -0.0894 0.2704 0.0310 1.0000 Uiso . . . . . .
H1011 H -0.3494 -0.2576 0.1835 0.0739 1.0000 Uiso . . . . . .
H2011 H 0.1256 0.3939 0.2221 0.0661 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          4.09(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
Cl1 . Ru1 . 2.413(2) yes
Cl2 . Ru1 . 2.427(2) yes
Cl101 . C101 . 1.728(4) yes
Cl102 . C101 . 1.721(5) yes
Cl103 . C101 . 1.736(4) yes
Cl201 . C201 . 1.755(4) yes
Cl202 . C201 . 1.739(4) yes
Cl203 . C201 . 1.718(4) yes
N1 . C3 . 1.318(3) yes
N1 . C4 . 1.470(3) yes
N1 . C5 . 1.476(3) yes
O1 . C1 . 1.192(8) yes
O2 . C2 . 1.135(9) yes
P1 . Ru1 . 2.3849(6) yes
P1 . C11 . 1.842(2) yes
P1 . C21 . 1.841(2) yes
P1 . C31 . 1.832(2) yes
P2 . Ru1 . 2.3775(6) yes
P2 . C41 . 1.845(2) yes
P2 . C51 . 1.833(2) yes
P2 . C61 . 1.836(2) yes
Ru1 . S1 . 2.4266(5) yes
Ru1 . S2 . 2.4390(6) yes
Ru1 . C1 . 1.836(9) yes
Ru1 . C2 . 1.848(9) yes
S1 . C3 . 1.723(2) yes
S2 . C3 . 1.726(2) yes
C4 . C6 . 1.512(4) yes
C4 . H41 . 0.973 no
C4 . H42 . 0.978 no
C5 . C7 . 1.507(4) yes
C5 . H51 . 0.980 no
C5 . H52 . 0.964 no
C6 . H61 . 0.961 no
C6 . H62 . 0.952 no
C6 . H63 . 0.962 no
C7 . H72 . 0.953 no
C7 . H73 . 0.961 no
C7 . H71 . 0.965 no
C11 . C12 . 1.387(4) yes
C11 . C16 . 1.398(4) yes
C12 . C13 . 1.394(4) yes
C12 . H121 . 0.924 no
C13 . C14 . 1.374(5) yes
C13 . H131 . 0.940 no
C14 . C15 . 1.382(5) yes
C14 . H141 . 0.921 no
C15 . C16 . 1.389(4) yes
C15 . H151 . 0.924 no
C16 . H161 . 0.936 no
C21 . C22 . 1.402(3) yes
C21 . C26 . 1.396(3) yes
C22 . C23 . 1.390(4) yes
C22 . H221 . 0.935 no
C23 . C24 . 1.388(4) yes
C23 . H231 . 0.926 no
C24 . C25 . 1.382(4) yes
C24 . H241 . 0.916 no
C25 . C26 . 1.391(4) yes
C25 . H251 . 0.943 no
C26 . H261 . 0.931 no
C31 . C32 . 1.389(3) yes
C31 . C36 . 1.396(3) yes
C32 . C33 . 1.387(3) yes
C32 . H321 . 0.929 no
C33 . C34 . 1.387(4) yes
C33 . H331 . 0.946 no
C34 . C35 . 1.388(4) yes
C34 . H341 . 0.937 no
C35 . C36 . 1.381(3) yes
C35 . H351 . 0.935 no
C36 . H361 . 0.938 no
C41 . C42 . 1.389(3) yes
C41 . C46 . 1.393(3) yes
C42 . C43 . 1.394(4) yes
C42 . H421 . 0.947 no
C43 . C44 . 1.378(4) yes
C43 . H431 . 0.932 no
C44 . C45 . 1.379(4) yes
C44 . H441 . 0.928 no
C45 . C46 . 1.387(4) yes
C45 . H451 . 0.928 no
C46 . H461 . 0.923 no
C51 . C52 . 1.397(3) yes
C51 . C56 . 1.382(3) yes
C52 . C53 . 1.385(4) yes
C52 . H521 . 0.940 no
C53 . C54 . 1.385(4) yes
C53 . H531 . 0.924 no
C54 . C55 . 1.381(4) yes
C54 . H541 . 0.935 no
C55 . C56 . 1.395(3) yes
C55 . H551 . 0.934 no
C56 . H561 . 0.931 no
C61 . C62 . 1.393(3) yes
C61 . C66 . 1.394(3) yes
C62 . C63 . 1.388(4) yes
C62 . H621 . 0.943 no
C63 . C64 . 1.384(4) yes
C63 . H631 . 0.937 no
C64 . C65 . 1.381(4) yes
C64 . H641 . 0.925 no
C65 . C66 . 1.391(4) yes
C65 . H651 . 0.931 no
C66 . H661 . 0.918 no
C101 . H1011 . 0.975 no
C201 . H2011 . 0.981 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
C3 . N1 . C4 . 122.0(2) yes
C3 . N1 . C5 . 121.5(2) yes
C4 . N1 . C5 . 116.5(2) yes
Ru1 . P1 . C11 . 109.08(7) yes
Ru1 . P1 . C21 . 121.61(7) yes
C11 . P1 . C21 . 103.10(11) yes
Ru1 . P1 . C31 . 116.89(8) yes
C11 . P1 . C31 . 101.19(11) yes
C21 . P1 . C31 . 102.37(10) yes
Ru1 . P2 . C41 . 110.68(7) yes
Ru1 . P2 . C51 . 121.65(8) yes
C41 . P2 . C51 . 97.76(10) yes
Ru1 . P2 . C61 . 116.42(8) yes
C41 . P2 . C61 . 103.81(11) yes
C51 . P2 . C61 . 103.72(11) yes
Cl2 . Ru1 . Cl1 . 172.61(7) yes
Cl2 . Ru1 . P1 . 85.88(4) yes
Cl1 . Ru1 . P1 . 95.15(5) yes
Cl2 . Ru1 . P2 . 98.05(5) yes
Cl1 . Ru1 . P2 . 88.71(5) yes
P1 . Ru1 . P2 . 106.29(2) yes
Cl2 . Ru1 . S1 . 87.79(4) yes
Cl1 . Ru1 . S1 . 89.28(5) yes
P1 . Ru1 . S1 . 163.76(2) yes
P2 . Ru1 . S1 . 89.396(19) yes
Cl2 . Ru1 . S2 . 84.95(5) yes
Cl1 . Ru1 . S2 . 87.69(5) yes
P1 . Ru1 . S2 . 92.542(19) yes
P2 . Ru1 . S2 . 161.07(2) yes
S1 . Ru1 . S2 . 71.989(19) yes
Cl2 . Ru1 . C1 . 4.0(3) yes
Cl1 . Ru1 . C1 . 176.2(2) yes
P1 . Ru1 . C1 . 86.4(2) yes
P2 . Ru1 . C1 . 94.1(2) yes
S1 . Ru1 . C1 . 88.3(2) yes
Cl2 . Ru1 . C2 . 175.3(3) yes
Cl1 . Ru1 . C2 . 2.7(3) yes
P1 . Ru1 . C2 . 94.3(3) yes
P2 . Ru1 . C2 . 86.5(3) yes
S1 . Ru1 . C2 . 90.8(3) yes
S2 . Ru1 . C1 . 88.8(2) yes
S2 . Ru1 . C2 . 90.3(3) yes
C1 . Ru1 . C2 . 178.9(4) yes
Ru1 . S1 . C3 . 88.23(8) yes
Ru1 . S2 . C3 . 87.76(8) yes
O1 . C1 . Ru1 . 175.7(8) yes
O2 . C2 . Ru1 . 179.4(10) yes
S2 . C3 . S1 . 112.01(13) yes
S2 . C3 . N1 . 124.16(18) yes
S1 . C3 . N1 . 123.83(18) yes
N1 . C4 . C6 . 112.4(2) yes
N1 . C4 . H41 . 109.6 no
C6 . C4 . H41 . 109.1 no
N1 . C4 . H42 . 107.8 no
C6 . C4 . H42 . 108.2 no
H41 . C4 . H42 . 109.7 no
N1 . C5 . C7 . 111.8(2) yes
N1 . C5 . H51 . 109.2 no
C7 . C5 . H51 . 107.9 no
N1 . C5 . H52 . 108.7 no
C7 . C5 . H52 . 109.4 no
H51 . C5 . H52 . 109.9 no
C4 . C6 . H61 . 110.1 no
C4 . C6 . H62 . 108.5 no
H61 . C6 . H62 . 108.4 no
C4 . C6 . H63 . 110.6 no
H61 . C6 . H63 . 111.1 no
H62 . C6 . H63 . 108.0 no
C5 . C7 . H72 . 109.8 no
C5 . C7 . H73 . 109.7 no
H72 . C7 . H73 . 108.2 no
C5 . C7 . H71 . 110.5 no
H72 . C7 . H71 . 108.9 no
H73 . C7 . H71 . 109.7 no
P1 . C11 . C12 . 123.39(19) yes
P1 . C11 . C16 . 118.25(19) yes
C12 . C11 . C16 . 118.2(2) yes
C11 . C12 . C13 . 120.7(3) yes
C11 . C12 . H121 . 120.3 no
C13 . C12 . H121 . 119.0 no
C12 . C13 . C14 . 120.7(3) yes
C12 . C13 . H131 . 119.8 no
C14 . C13 . H131 . 119.6 no
C13 . C14 . C15 . 119.3(3) yes
C13 . C14 . H141 . 120.2 no
C15 . C14 . H141 . 120.5 no
C14 . C15 . C16 . 120.5(3) yes
C14 . C15 . H151 . 120.2 no
C16 . C15 . H151 . 119.3 no
C11 . C16 . C15 . 120.6(3) yes
C11 . C16 . H161 . 119.9 no
C15 . C16 . H161 . 119.5 no
P1 . C21 . C22 . 120.46(18) yes
P1 . C21 . C26 . 121.02(18) yes
C22 . C21 . C26 . 118.5(2) yes
C21 . C22 . C23 . 120.2(2) yes
C21 . C22 . H221 . 120.0 no
C23 . C22 . H221 . 119.9 no
C22 . C23 . C24 . 120.7(2) yes
C22 . C23 . H231 . 119.2 no
C24 . C23 . H231 . 120.0 no
C23 . C24 . C25 . 119.4(2) yes
C23 . C24 . H241 . 120.1 no
C25 . C24 . H241 . 120.4 no
C24 . C25 . C26 . 120.3(2) yes
C24 . C25 . H251 . 120.0 no
C26 . C25 . H251 . 119.7 no
C21 . C26 . C25 . 120.8(2) yes
C21 . C26 . H261 . 119.6 no
C25 . C26 . H261 . 119.5 no
P1 . C31 . C32 . 119.41(17) yes
P1 . C31 . C36 . 121.98(18) yes
C32 . C31 . C36 . 118.6(2) yes
C31 . C32 . C33 . 121.1(2) yes
C31 . C32 . H321 . 119.5 no
C33 . C32 . H321 . 119.5 no
C32 . C33 . C34 . 119.9(2) yes
C32 . C33 . H331 . 118.9 no
C34 . C33 . H331 . 121.2 no
C33 . C34 . C35 . 119.4(2) yes
C33 . C34 . H341 . 119.9 no
C35 . C34 . H341 . 120.7 no
C34 . C35 . C36 . 120.7(2) yes
C34 . C35 . H351 . 119.5 no
C36 . C35 . H351 . 119.8 no
C31 . C36 . C35 . 120.4(2) yes
C31 . C36 . H361 . 119.7 no
C35 . C36 . H361 . 119.9 no
P2 . C41 . C42 . 123.97(19) yes
P2 . C41 . C46 . 117.43(18) yes
C42 . C41 . C46 . 118.6(2) yes
C41 . C42 . C43 . 120.5(2) yes
C41 . C42 . H421 . 119.5 no
C43 . C42 . H421 . 119.9 no
C42 . C43 . C44 . 120.1(2) yes
C42 . C43 . H431 . 120.2 no
C44 . C43 . H431 . 119.7 no
C43 . C44 . C45 . 120.0(2) yes
C43 . C44 . H441 . 120.3 no
C45 . C44 . H441 . 119.7 no
C44 . C45 . C46 . 120.1(3) yes
C44 . C45 . H451 . 120.8 no
C46 . C45 . H451 . 119.1 no
C41 . C46 . C45 . 120.7(2) yes
C41 . C46 . H461 . 120.3 no
C45 . C46 . H461 . 119.0 no
P2 . C51 . C52 . 119.44(18) yes
P2 . C51 . C56 . 121.22(18) yes
C52 . C51 . C56 . 119.2(2) yes
C51 . C52 . C53 . 120.4(2) yes
C51 . C52 . H521 . 119.6 no
C53 . C52 . H521 . 119.9 no
C52 . C53 . C54 . 119.8(2) yes
C52 . C53 . H531 . 119.7 no
C54 . C53 . H531 . 120.5 no
C53 . C54 . C55 . 120.3(2) yes
C53 . C54 . H541 . 119.9 no
C55 . C54 . H541 . 119.8 no
C54 . C55 . C56 . 119.8(2) yes
C54 . C55 . H551 . 120.7 no
C56 . C55 . H551 . 119.4 no
C55 . C56 . C51 . 120.4(2) yes
C55 . C56 . H561 . 119.3 no
C51 . C56 . H561 . 120.3 no
P2 . C61 . C62 . 118.51(18) yes
P2 . C61 . C66 . 122.45(18) yes
C62 . C61 . C66 . 118.8(2) yes
C61 . C62 . C63 . 120.4(2) yes
C61 . C62 . H621 . 120.4 no
C63 . C62 . H621 . 119.2 no
C62 . C63 . C64 . 120.2(3) yes
C62 . C63 . H631 . 119.2 no
C64 . C63 . H631 . 120.5 no
C63 . C64 . C65 . 119.8(2) yes
C63 . C64 . H641 . 119.5 no
C65 . C64 . H641 . 120.6 no
C64 . C65 . C66 . 120.2(2) yes
C64 . C65 . H651 . 120.3 no
C66 . C65 . H651 . 119.5 no
C61 . C66 . C65 . 120.4(2) yes
C61 . C66 . H661 . 120.2 no
C65 . C66 . H661 . 119.4 no
Cl103 . C101 . Cl101 . 110.7(2) yes
Cl103 . C101 . Cl102 . 110.5(3) yes
Cl101 . C101 . Cl102 . 111.3(2) yes
Cl103 . C101 . H1011 . 109.4 no
Cl101 . C101 . H1011 . 108.2 no
Cl102 . C101 . H1011 . 106.7 no
Cl201 . C201 . Cl202 . 110.70(18) yes
Cl201 . C201 . Cl203 . 110.6(3) yes
Cl202 . C201 . Cl203 . 110.1(2) yes
Cl201 . C201 . H2011 . 107.4 no
Cl202 . C201 . H2011 . 108.5 no
Cl203 . C201 . H2011 . 109.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C12 . H121 . C22 . 135.00 0.924 2.544 3.262(5) yes
C24 . H241 . O2 2_655 137.1(2) 0.916 2.434 3.167(5) yes
C32 . H321 . C61 . 164.00 0.929 2.549 3.453(5) yes
C42 . H421 . C62 . 134.00 0.947 2.491 3.225(5) yes
C56 . H561 . C21 . 154.00 0.931 2.581 3.441(5) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 27/06/14 at 00:04:35
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
REM CONT CL(1, U[ISO]) UNTIL CL(2) 
REM CONT CL(101, U'S) UNTIL N(1) 
REM CONT O(1, U[ISO]) UNTIL O(2) 
REM CONT P(1, U'S) UNTIL S(2) 
REM CONT C(1, U[ISO]) UNTIL C(2) 
REM CONT C(3, U'S) UNTIL C(201) 
REM CONT CL(1, OCC) O(1, OCC) C(1, OCC) 
REM CONT CL(2, OCC) O(2, OCC) C(2, OCC) 
REM EQUIV CL(1, OCC) O(1, OCC) C(1, OCC) 
REM CONT CL(2, OCC) O(2, OCC) C(2, OCC) 
REM WEIGHT -1 CL(2, OCC) O(2, OCC) C(2, OCC) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 27/06/14 at 00:04:35
#
#LIST     16                                                                    
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
0 1 4 x .
0 2 4 x .
0 3 4 x .
0 3 5 x .
0 3 5 x .
0 -1 3 x .
0 2 5 x .
0 1 5 x .
0 2 6 x .
0 0 4 x .
0 3 3 x .
1 1 5 x .



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform/hexane'
####################################################################### 
# 
# 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_jas151(JSW367-Yellow)
_database_code_depnum_ccdc_archive 'CCDC 1037277'
_audit_update_record             
;
2014-12-03 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
_audit_creation_date             14-07-06
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'C:\Users\Jas\Desktop\jas151(JSW3 At 18: 8 on'
_chemical_name_systematic        ?
_chemical_melting_point          ?

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
# 

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   14.6330(4)
_cell_length_b                   16.6388(3)
_cell_length_c                   17.4758(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.586(2)
_cell_angle_gamma                90
_cell_volume                     4152.68(17)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 '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 = C42 H40 Cl1 N1 O1 P2 Ru1 S2 
# Dc =      1.34 Fooo =   1792.00 Mu =      6.51 M =    418.69
# Found Formula = C43 H44 Cl1 N1 O2 P2 Ru1 S2 
# Dc =      1.39 FOOO =   1792.00 Mu =      6.56 M =    434.71

_chemical_formula_sum            'C43 H44 Cl1 N1 O2 P2 Ru1 S2'
_chemical_formula_moiety         'C42 H40 Cl1 N1 O1 P2 Ru1 S2, C1 H4 O1'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         869.43


_cell_measurement_reflns_used    8241
_cell_measurement_theta_min      2
_cell_measurement_theta_max      29
_cell_measurement_temperature    150

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.094
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_max          0.460

_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1792
_exptl_absorpt_coefficient_mu    0.656

# Sheldrick geometric approximatio 0.93 0.94 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.94
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            17610
_reflns_number_total             5107
_diffrn_reflns_av_R_equivalents  0.031
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5107 
# Theoretical number of reflections is about 11886 


_diffrn_reflns_theta_min         1.879
_diffrn_reflns_theta_max         29.792
_diffrn_measured_fraction_theta_max 0.858

_diffrn_reflns_theta_full        26.325
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -19
_reflns_limit_h_max              19
_reflns_limit_k_min              0
_reflns_limit_k_max              23
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   1.55
_oxford_diffrn_Wilson_scale      1.06

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

_refine_diff_density_min         -0.57
_refine_diff_density_max         0.94


# 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>0.0\s(I)
_refine_ls_number_reflns         5089
_refine_ls_number_restraints     0
_refine_ls_number_parameters     259
_oxford_refine_ls_R_factor_ref   0.0411
_refine_ls_wR_factor_ref         0.0779
_refine_ls_goodness_of_fit_ref   0.9283
_refine_ls_shift/su_max          0.0007036
_refine_ls_shift/su_mean         0.0000324


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5090
_refine_ls_R_factor_all          0.0412
_refine_ls_wR_factor_all         0.0782

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4464
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_gt          0.0702

# 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    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 353. 527. 320. 130. 29.5 
;

# 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
Cl1 Cl 0.33696(18) 0.41463(13) 0.67452(12) 0.0233 0.5000 Uani . . . . . .
N1 N 0.5000 0.66435(17) 0.7500 0.0319 1.0000 Uani S T . . . .
O1 O 0.6944(5) 0.4141(5) 0.8451(4) 0.0303 0.5000 Uani . . . . . .
O101 O 0.0587(6) 0.4649(6) 0.6319(7) 0.1618 0.5000 Uani . . . . . .
P1 P 0.55670(4) 0.32632(3) 0.66036(3) 0.0200 1.0000 Uani . . . . . .
Ru1 Ru 0.5000 0.410180(14) 0.7500 0.0163 1.0000 Uani S T . . . .
S1 S 0.53222(4) 0.52775(3) 0.67831(3) 0.0217 1.0000 Uani . . . . . .
C1 C 0.6174(5) 0.4098(4) 0.8071(4) 0.0236 0.5000 Uani . . . . . .
C2 C 0.5000 0.58499(19) 0.7500 0.0242 1.0000 Uani S T . . . .
C3 C 0.5264(2) 0.71066(15) 0.68652(18) 0.0373 1.0000 Uani . . . . . .
C4 C 0.4419(3) 0.7332(2) 0.6235(2) 0.0493 1.0000 Uani . . . . . .
C11 C 0.46996(17) 0.29087(15) 0.57534(13) 0.0249 1.0000 Uani . . . . . .
C12 C 0.4546(2) 0.20982(16) 0.55663(15) 0.0320 1.0000 Uani . . . . . .
C13 C 0.3844(2) 0.18778(19) 0.49215(17) 0.0413 1.0000 Uani . . . . . .
C14 C 0.3310(2) 0.2449(2) 0.44573(16) 0.0433 1.0000 Uani . . . . . .
C15 C 0.3454(2) 0.3250(2) 0.46378(16) 0.0379 1.0000 Uani . . . . . .
C16 C 0.41246(18) 0.34806(17) 0.52881(14) 0.0301 1.0000 Uani . . . . . .
C21 C 0.62375(17) 0.23597(13) 0.69446(14) 0.0234 1.0000 Uani . . . . . .
C22 C 0.6780(2) 0.19783(16) 0.64802(17) 0.0350 1.0000 Uani . . . . . .
C23 C 0.7266(2) 0.12824(17) 0.67366(19) 0.0404 1.0000 Uani . . . . . .
C24 C 0.72188(19) 0.09478(16) 0.74549(18) 0.0362 1.0000 Uani . . . . . .
C25 C 0.66826(18) 0.13156(16) 0.79158(15) 0.0306 1.0000 Uani . . . . . .
C26 C 0.62069(17) 0.20240(14) 0.76618(13) 0.0248 1.0000 Uani . . . . . .
C31 C 0.64251(17) 0.38010(13) 0.61628(14) 0.0240 1.0000 Uani . . . . . .
C32 C 0.6215(2) 0.41413(16) 0.54169(15) 0.0318 1.0000 Uani . . . . . .
C33 C 0.6906(2) 0.45341(16) 0.51223(18) 0.0407 1.0000 Uani . . . . . .
C34 C 0.7802(2) 0.45904(17) 0.5564(2) 0.0449 1.0000 Uani . . . . . .
C35 C 0.8020(2) 0.42646(18) 0.6310(2) 0.0424 1.0000 Uani . . . . . .
C36 C 0.73377(19) 0.38702(16) 0.66060(16) 0.0315 1.0000 Uani . . . . . .
C102 C 0.0150(6) 0.5203(6) 0.6659(6) 0.0771 0.5000 Uani . . . . . .
H31 H 0.5577 0.7589 0.7091 0.0450 1.0000 Uiso . . . . . .
H32 H 0.5700 0.6785 0.6643 0.0449 1.0000 Uiso . . . . . .
H43 H 0.4619 0.7628 0.5827 0.0738 1.0000 Uiso . . . . . .
H42 H 0.3996 0.7663 0.6445 0.0738 1.0000 Uiso . . . . . .
H41 H 0.4084 0.6859 0.6016 0.0734 1.0000 Uiso . . . . . .
H121 H 0.4924 0.1707 0.5851 0.0367 1.0000 Uiso . . . . . .
H131 H 0.3746 0.1335 0.4812 0.0504 1.0000 Uiso . . . . . .
H141 H 0.2840 0.2293 0.4031 0.0520 1.0000 Uiso . . . . . .
H151 H 0.3081 0.3643 0.4323 0.0451 1.0000 Uiso . . . . . .
H161 H 0.4198 0.4032 0.5418 0.0360 1.0000 Uiso . . . . . .
H221 H 0.6811 0.2195 0.5992 0.0421 1.0000 Uiso . . . . . .
H231 H 0.7630 0.1035 0.6429 0.0479 1.0000 Uiso . . . . . .
H241 H 0.7547 0.0477 0.7624 0.0431 1.0000 Uiso . . . . . .
H251 H 0.6628 0.1085 0.8393 0.0368 1.0000 Uiso . . . . . .
H261 H 0.5864 0.2279 0.7976 0.0295 1.0000 Uiso . . . . . .
H321 H 0.5612 0.4104 0.5111 0.0380 1.0000 Uiso . . . . . .
H331 H 0.6763 0.4752 0.4623 0.0492 1.0000 Uiso . . . . . .
H341 H 0.8261 0.4853 0.5369 0.0543 1.0000 Uiso . . . . . .
H351 H 0.8622 0.4305 0.6612 0.0509 1.0000 Uiso . . . . . .
H361 H 0.7492 0.3654 0.7109 0.0381 1.0000 Uiso . . . . . .
H1021 H -0.0379 0.5400 0.6274 0.1164 0.5000 Uiso . . . . . .
H1022 H 0.0574 0.5632 0.6850 0.1162 0.5000 Uiso . . . . . .
H1023 H -0.0055 0.4944 0.7085 0.1164 0.5000 Uiso . . . . . .
H1011 H 0.1201 0.4538 0.6412 0.1926 0.5000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.984(2)
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
Cl1 . Ru1 . 2.463(3) yes
N1 . C3 6_656 1.470(3) yes
N1 . C2 . 1.320(4) yes
N1 . C3 . 1.470(3) yes
O1 . C1 . 1.178(7) yes
O101 . C102 . 1.333(11) yes
O101 . H1011 . 0.897 no
P1 . Ru1 . 2.3782(6) yes
P1 . C11 . 1.829(2) yes
P1 . C21 . 1.823(2) yes
P1 . C31 . 1.842(2) yes
Ru1 . S1 6_656 2.4240(6) yes
Ru1 . C1 6_656 1.789(8) yes
Ru1 . S1 . 2.4240(6) yes
Ru1 . C1 . 1.789(8) yes
S1 . C2 . 1.7195(19) yes
C3 . C4 . 1.514(5) yes
C3 . H31 . 0.964 no
C3 . H32 . 0.975 no
C4 . H43 . 0.962 no
C4 . H42 . 0.960 no
C4 . H41 . 0.961 no
C11 . C12 . 1.394(3) yes
C11 . C16 . 1.406(4) yes
C12 . C13 . 1.399(4) yes
C12 . H121 . 0.926 no
C13 . C14 . 1.377(5) yes
C13 . H131 . 0.927 no
C14 . C15 . 1.375(5) yes
C14 . H141 . 0.934 no
C15 . C16 . 1.384(4) yes
C15 . H151 . 0.948 no
C16 . H161 . 0.946 no
C21 . C22 . 1.404(3) yes
C21 . C26 . 1.382(3) yes
C22 . C23 . 1.381(4) yes
C22 . H221 . 0.935 no
C23 . C24 . 1.389(4) yes
C23 . H231 . 0.932 no
C24 . C25 . 1.383(4) yes
C24 . H241 . 0.933 no
C25 . C26 . 1.391(3) yes
C25 . H251 . 0.937 no
C26 . H261 . 0.924 no
C31 . C32 . 1.393(3) yes
C31 . C36 . 1.395(4) yes
C32 . C33 . 1.393(4) yes
C32 . H321 . 0.929 no
C33 . C34 . 1.372(5) yes
C33 . H331 . 0.925 no
C34 . C35 . 1.385(5) yes
C34 . H341 . 0.926 no
C35 . C36 . 1.386(4) yes
C35 . H351 . 0.924 no
C36 . H361 . 0.931 no
C102 . H1021 . 0.966 no
C102 . H1022 . 0.957 no
C102 . H1023 . 0.963 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
C3 6_656 N1 . C2 . 121.61(14) yes
C3 6_656 N1 . C3 . 116.8(3) yes
C2 . N1 . C3 . 121.61(14) yes
C102 . O101 . H1011 . 128.3 no
Ru1 . P1 . C11 . 116.38(8) yes
Ru1 . P1 . C21 . 120.58(8) yes
C11 . P1 . C21 . 103.20(11) yes
Ru1 . P1 . C31 . 110.97(7) yes
C11 . P1 . C31 . 103.45(11) yes
C21 . P1 . C31 . 99.79(11) yes
Cl1 . Ru1 . Cl1 6_656 176.55(10) yes
Cl1 . Ru1 . S1 6_656 88.72(5) yes
Cl1 6_656 Ru1 . S1 6_656 88.50(5) yes
Cl1 . Ru1 . P1 . 95.81(5) yes
Cl1 6_656 Ru1 . P1 . 86.22(5) yes
S1 6_656 Ru1 . P1 . 161.620(19) yes
Cl1 . Ru1 . P1 6_656 86.22(5) yes
Cl1 6_656 Ru1 . P1 6_656 95.81(5) yes
S1 6_656 Ru1 . P1 6_656 89.883(18) yes
P1 . Ru1 . P1 6_656 108.15(3) yes
Cl1 . Ru1 . C1 6_656 2.41(19) yes
Cl1 6_656 Ru1 . C1 6_656 177.9(2) yes
S1 6_656 Ru1 . C1 6_656 91.13(19) yes
P1 . Ru1 . C1 6_656 93.50(19) yes
P1 6_656 Ru1 . C1 6_656 86.26(19) yes
Cl1 . Ru1 . S1 . 88.50(5) yes
Cl1 6_656 Ru1 . S1 . 88.72(5) yes
S1 6_656 Ru1 . S1 . 72.39(3) yes
P1 . Ru1 . S1 . 89.883(18) yes
P1 6_656 Ru1 . S1 . 161.620(19) yes
Cl1 . Ru1 . C1 . 177.9(2) yes
Cl1 6_656 Ru1 . C1 . 2.41(19) yes
S1 6_656 Ru1 . C1 . 89.19(19) yes
P1 . Ru1 . C1 . 86.26(19) yes
P1 6_656 Ru1 . C1 . 93.50(19) yes
C1 6_656 Ru1 . S1 . 89.19(19) yes
C1 6_656 Ru1 . C1 . 179.6(4) yes
S1 . Ru1 . C1 . 91.13(19) yes
Ru1 . S1 . C2 . 87.44(9) yes
O1 . C1 . Ru1 . 176.3(8) yes
S1 . C2 . S1 6_656 112.72(18) yes
S1 . C2 . N1 . 123.64(9) yes
S1 6_656 C2 . N1 . 123.64(9) yes
N1 . C3 . C4 . 111.8(2) yes
N1 . C3 . H31 . 107.8 no
C4 . C3 . H31 . 109.4 no
N1 . C3 . H32 . 108.4 no
C4 . C3 . H32 . 110.3 no
H31 . C3 . H32 . 109.1 no
C3 . C4 . H43 . 109.5 no
C3 . C4 . H42 . 110.9 no
H43 . C4 . H42 . 108.4 no
C3 . C4 . H41 . 110.6 no
H43 . C4 . H41 . 109.6 no
H42 . C4 . H41 . 107.9 no
P1 . C11 . C12 . 123.4(2) yes
P1 . C11 . C16 . 118.26(19) yes
C12 . C11 . C16 . 118.3(2) yes
C11 . C12 . C13 . 119.7(3) yes
C11 . C12 . H121 . 120.5 no
C13 . C12 . H121 . 119.7 no
C12 . C13 . C14 . 121.1(3) yes
C12 . C13 . H131 . 118.4 no
C14 . C13 . H131 . 120.5 no
C13 . C14 . C15 . 119.7(3) yes
C13 . C14 . H141 . 120.2 no
C15 . C14 . H141 . 120.1 no
C14 . C15 . C16 . 120.2(3) yes
C14 . C15 . H151 . 119.7 no
C16 . C15 . H151 . 120.1 no
C11 . C16 . C15 . 121.0(3) yes
C11 . C16 . H161 . 119.7 no
C15 . C16 . H161 . 119.3 no
P1 . C21 . C22 . 121.03(18) yes
P1 . C21 . C26 . 120.56(17) yes
C22 . C21 . C26 . 118.4(2) yes
C21 . C22 . C23 . 120.5(2) yes
C21 . C22 . H221 . 119.9 no
C23 . C22 . H221 . 119.7 no
C22 . C23 . C24 . 120.4(2) yes
C22 . C23 . H231 . 120.1 no
C24 . C23 . H231 . 119.5 no
C23 . C24 . C25 . 119.7(2) yes
C23 . C24 . H241 . 120.0 no
C25 . C24 . H241 . 120.3 no
C24 . C25 . C26 . 119.8(2) yes
C24 . C25 . H251 . 120.4 no
C26 . C25 . H251 . 119.8 no
C25 . C26 . C21 . 121.3(2) yes
C25 . C26 . H261 . 119.8 no
C21 . C26 . H261 . 118.9 no
P1 . C31 . C32 . 123.9(2) yes
P1 . C31 . C36 . 117.73(18) yes
C32 . C31 . C36 . 118.4(2) yes
C31 . C32 . C33 . 120.4(3) yes
C31 . C32 . H321 . 120.0 no
C33 . C32 . H321 . 119.6 no
C32 . C33 . C34 . 120.4(3) yes
C32 . C33 . H331 . 120.0 no
C34 . C33 . H331 . 119.6 no
C33 . C34 . C35 . 119.9(3) yes
C33 . C34 . H341 . 120.4 no
C35 . C34 . H341 . 119.7 no
C34 . C35 . C36 . 120.0(3) yes
C34 . C35 . H351 . 120.2 no
C36 . C35 . H351 . 119.8 no
C31 . C36 . C35 . 120.9(3) yes
C31 . C36 . H361 . 119.8 no
C35 . C36 . H361 . 119.3 no
O101 . C102 . H1021 . 108.3 no
O101 . C102 . H1022 . 109.5 no
H1021 . C102 . H1022 . 110.5 no
O101 . C102 . H1023 . 107.1 no
H1021 . C102 . H1023 . 110.7 no
H1022 . C102 . H1023 . 110.6 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
C32 . H321 . C16 . 135.00 0.929 2.490 3.212(5) yes
C102 . H1022 . C24 3_455 143.8(6) 0.957 2.465 3.286(5) yes
C102 . H1022 . C25 3_455 151.4(7) 0.957 2.465 3.337(5) yes
C102 . H1023 . C102 6_556 139.2(7) 0.963 2.272 3.066(5) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 06/07/14 at 19:39:16
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
REM CONT O(101, OCC) C(102, OCC) 
REM EQUIV O(101, OCC) C(102, OCC) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 06/07/14 at 19:39:16
#
#LIST     16                                                                    
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
1 3 1 x .


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform/methanol'
