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

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

data_et1_020315
_database_code_depnum_ccdc_archive 'CCDC 1054208'
_audit_update_record             
;
2015-03-16 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;

_audit_creation_date             2015-03-16T14:54:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C6 H14 Cl2 Hg N O2 P S'
_chemical_formula_sum            'C6 H14 Cl2 Hg N O2 P S'
_chemical_formula_weight         466.72

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.6229(4)
_cell_length_b                   17.2516(4)
_cell_length_c                   13.2057(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2647.92(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7517
_cell_measurement_theta_min      3.855
_cell_measurement_theta_max      29.959

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       sphere
_exptl_crystal_colour            colourless
_exptl_crystal_size_rad          0.08
_exptl_crystal_density_diffrn    2.341
_exptl_crystal_F_000             1744

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    12.284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.51176
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.0302
_diffrn_orient_matrix_ub_11      0.060003
_diffrn_orient_matrix_ub_12      0.0011716
_diffrn_orient_matrix_ub_13      -0.0096755
_diffrn_orient_matrix_ub_21      0.005118
_diffrn_orient_matrix_ub_22      0.0331995
_diffrn_orient_matrix_ub_23      0.0314072
_diffrn_orient_matrix_ub_31      0.0099088
_diffrn_orient_matrix_ub_32      -0.0242523
_diffrn_orient_matrix_ub_33      0.0424577
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_number            51875
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.506
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             4018
_reflns_number_gt                2993
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²+14.8379P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.00025(3)
_refine_ls_number_reflns         4018
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.0957
_refine_ls_wR_factor_gt          0.089
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.11
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.131

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.006 0.003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.102 0.094 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.125 0.123 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.148 0.159 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.389 9.227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.00292(3) 0.49261(2) 0.14392(2) 0.04907(11) Uani 1 1 d . . . . .
N1 N 0.0184(4) 0.5472(3) 0.4139(3) 0.0279(10) Uani 1 1 d . . . . .
C1 C -0.0550(10) 0.7209(6) 0.2392(8) 0.092(4) Uani 1 1 d . . . . .
H1A H 0.0196 0.7462 0.2385 0.11 Uiso 1 1 calc R U . . .
H1B H -0.0685 0.6993 0.1724 0.11 Uiso 1 1 calc R U . . .
O1 O -0.0543(4) 0.6578(3) 0.3148(4) 0.0443(11) Uani 1 1 d . . . . .
S1 S 0.14801(15) 0.57885(9) 0.21694(11) 0.0374(4) Uani 1 1 d . . . . .
Cl2 Cl 0.10792(18) 0.42340(12) -0.00360(13) 0.0543(5) Uani 1 1 d . . . . .
C2 C -0.1404(10) 0.7757(5) 0.2612(9) 0.088(3) Uani 1 1 d . . . . .
H2A H -0.139 0.816 0.2111 0.132 Uiso 1 1 calc R U . . .
H2B H -0.2143 0.7509 0.2608 0.132 Uiso 1 1 calc R U . . .
H2C H -0.1264 0.7976 0.3268 0.132 Uiso 1 1 calc R U . . .
O2 O 0.1461(4) 0.6713(3) 0.3880(3) 0.0428(11) Uani 1 1 d . . . . .
Cl3 Cl -0.1318(2) 0.40878(12) 0.22216(17) 0.0672(6) Uani 1 1 d . . . . .
C4 C 0.2029(10) 0.7714(5) 0.5008(7) 0.084(3) Uani 1 1 d . . . . .
H4A H 0.1873 0.7949 0.5653 0.126 Uiso 1 1 calc R U . . .
H4B H 0.2805 0.7524 0.4998 0.126 Uiso 1 1 calc R U . . .
H4C H 0.193 0.8091 0.4481 0.126 Uiso 1 1 calc R U . . .
C5 C -0.0996(5) 0.5357(4) 0.4523(5) 0.0369(14) Uani 1 1 d . . . . .
H5A H -0.1354 0.4926 0.4171 0.044 Uiso 1 1 calc R U . . .
H5B H -0.1451 0.5818 0.4399 0.044 Uiso 1 1 calc R U . . .
C6 C 0.0958(5) 0.4811(4) 0.4347(5) 0.0365(14) Uani 1 1 d . . . . .
H6A H 0.1726 0.493 0.4106 0.044 Uiso 1 1 calc R U . . .
H6B H 0.0686 0.4356 0.3988 0.044 Uiso 1 1 calc R U . . .
C3 C 0.1247(9) 0.7081(6) 0.4848(6) 0.076(3) Uani 1 1 d . . . . .
H3A H 0.0462 0.7271 0.4868 0.091 Uiso 1 1 calc R U . . .
H3B H 0.1339 0.6703 0.5386 0.091 Uiso 1 1 calc R U . . .
P2 P 0.05966(13) 0.61427(8) 0.33740(10) 0.0257(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 Cl3 2.369(2) . ?
Hg1 S1 2.4468(16) . ?
Hg1 Cl2 2.5904(17) . ?
Hg1 Cl2 2.6820(17) 5_565 ?
N1 C5 1.475(7) . ?
N1 C6 1.478(7) . ?
N1 P2 1.610(5) . ?
C1 C2 1.401(13) . ?
C1 O1 1.477(8) . ?
O1 P2 1.552(5) . ?
S1 P2 1.990(2) . ?
Cl2 Hg1 2.6820(17) 5_565 ?
O2 C3 1.448(8) . ?
O2 P2 1.557(4) . ?
C4 C3 1.436(12) . ?
C5 C6 1.521(9) 5_566 ?
C6 C5 1.521(9) 5_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Hg1 S1 130.91(7) . . ?
Cl3 Hg1 Cl2 110.98(7) . . ?
S1 Hg1 Cl2 104.59(6) . . ?
Cl3 Hg1 Cl2 108.29(8) . 5_565 ?
S1 Hg1 Cl2 105.96(6) . 5_565 ?
Cl2 Hg1 Cl2 87.47(5) . 5_565 ?
C5 N1 C6 113.4(4) . . ?
C5 N1 P2 126.1(4) . . ?
C6 N1 P2 119.3(4) . . ?
C2 C1 O1 111.1(8) . . ?
C1 O1 P2 119.4(5) . . ?
P2 S1 Hg1 98.40(8) . . ?
Hg1 Cl2 Hg1 92.54(5) . 5_565 ?
C3 O2 P2 123.0(5) . . ?
N1 C5 C6 109.6(5) . 5_566 ?
N1 C6 C5 110.2(5) . 5_566 ?
C4 C3 O2 110.8(7) . . ?
O1 P2 O2 109.1(3) . . ?
O1 P2 N1 102.4(2) . . ?
O2 P2 N1 112.2(3) . . ?
O1 P2 S1 115.80(19) . . ?
O2 P2 S1 101.77(18) . . ?
N1 P2 S1 115.79(18) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

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

data_et4_100315
_database_code_depnum_ccdc_archive 'CCDC 1056128'
_audit_update_record             
;
2015-03-26 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;

_audit_creation_date             2015-03-26T09:00:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C7 H13 Cl2 Hg N O2 P S'
_chemical_formula_weight         477.7

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5816(3)
_cell_length_b                   7.6514(4)
_cell_length_c                   12.7568(5)
_cell_angle_alpha                101.717(4)
_cell_angle_beta                 104.651(4)
_cell_angle_gamma                102.378(4)
_cell_volume                     672.89(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6170
_cell_measurement_theta_min      3.769
_cell_measurement_theta_max      32.511

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       bulk
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.0397
_exptl_crystal_density_diffrn    2.358
_exptl_crystal_F_000             446
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 -4 -12 0.0672
-9 0 14 0.0883
1 0 17 0.0224
-1 0 -17 0.0173
0 -11 0 0.0324
5 5 -17 0.039
-1 11 -7 0.0533


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    12.088
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_T_max  0.806

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.0302
_diffrn_orient_matrix_ub_11      0.0678977
_diffrn_orient_matrix_ub_12      0.0035784
_diffrn_orient_matrix_ub_13      0.0507545
_diffrn_orient_matrix_ub_21      0.0454358
_diffrn_orient_matrix_ub_22      0.0940941
_diffrn_orient_matrix_ub_23      0.0054389
_diffrn_orient_matrix_ub_31      -0.0589487
_diffrn_orient_matrix_ub_32      0.0293636
_diffrn_orient_matrix_ub_33      0.0310111
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.078
_diffrn_reflns_number            21697
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.27
_diffrn_reflns_theta_max         36.316
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             6507
_reflns_number_gt                4649
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0142P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6507
_refine_ls_number_parameters     142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0572
_refine_ls_wR_factor_gt          0.0497
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.976
_refine_diff_density_min         -1.34
_refine_diff_density_rms         0.115

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.60311(2) 0.80077(2) 0.53422(2) 0.04761(5) Uani 1 1 d . . . . .
H1 H 1.272(4) 0.838(4) 0.736(3) 0.033(8) Uiso 1 1 d . . . . .
S1 S 0.94119(10) 0.82226(13) 0.57555(6) 0.04418(19) Uani 1 1 d . . . . .
P1 P 1.02878(9) 0.91688(10) 0.74152(5) 0.02833(14) Uani 1 1 d . . . . .
N1 N 1.2361(3) 0.8827(4) 0.78216(19) 0.0362(6) Uani 1 1 d . . . . .
O1 O 0.8954(3) 0.8275(3) 0.80304(16) 0.0354(4) Uani 1 1 d . . . . .
C1 C 1.3674(3) 0.9433(4) 0.8934(2) 0.0279(5) Uani 1 1 d . . . . .
O2 O 1.0412(3) 1.1237(3) 0.79132(17) 0.0395(5) Uani 1 1 d . . . . .
C2 C 1.3109(4) 0.9852(4) 0.9882(2) 0.0374(7) Uani 1 1 d . . . . .
H2 H 1.1837 0.9757 0.9809 0.045 Uiso 1 1 calc R U . . .
Cl2 Cl 0.43443(12) 0.85586(11) 0.35514(6) 0.04655(19) Uani 1 1 d . . . . .
Cl1 Cl 0.38234(12) 0.61476(11) 0.60487(8) 0.0529(2) Uani 1 1 d . . . . .
C6 C 1.1468(6) 1.2673(5) 0.7491(3) 0.0579(9) Uani 1 1 d . . . . .
H6A H 1.2018 1.2088 0.6955 0.069 Uiso 1 1 calc R U . . .
H6B H 1.0602 1.3277 0.711 0.069 Uiso 1 1 calc R U . . .
C5 C 0.8391(8) 0.5792(6) 0.8886(4) 0.0833(14) Uani 1 1 d . . . . .
H5A H 0.8004 0.4466 0.875 0.125 Uiso 1 1 calc R U . . .
H5B H 0.7501 0.6314 0.9166 0.125 Uiso 1 1 calc R U . . .
H5C H 0.963 0.6293 0.9433 0.125 Uiso 1 1 calc R U . . .
C4 C 0.8449(6) 0.6248(5) 0.7853(3) 0.0569(9) Uani 1 1 d . . . . .
H4A H 0.7217 0.568 0.7286 0.068 Uiso 1 1 calc R U . . .
H4B H 0.9378 0.5755 0.7583 0.068 Uiso 1 1 calc R U . . .
C7 C 1.2972(6) 1.4054(6) 0.8434(4) 0.0807(14) Uani 1 1 d . . . . .
H7A H 1.3604 1.5013 0.8165 0.121 Uiso 1 1 calc R U . . .
H7B H 1.3871 1.3465 0.878 0.121 Uiso 1 1 calc R U . . .
H7C H 1.2428 1.459 0.8978 0.121 Uiso 1 1 calc R U . . .
C3 C 1.4440(4) 1.0412(4) 1.0941(2) 0.0352(6) Uani 1 1 d . . . . .
H3 H 1.4052 1.0687 1.1577 0.042 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 Cl1 2.4295(9) . ?
Hg1 S1 2.4445(7) . ?
Hg1 Cl2 2.4852(7) . ?
Hg1 Cl2 2.8273(8) 2_676 ?
S1 P1 1.9768(9) . ?
P1 O2 1.553(2) . ?
P1 O1 1.558(2) . ?
P1 N1 1.621(2) . ?
N1 C1 1.428(3) . ?
O1 C4 1.471(4) . ?
C1 C3 1.374(3) 2_877 ?
C1 C2 1.383(4) . ?
O2 C6 1.490(4) . ?
C2 C3 1.385(4) . ?
Cl2 Hg1 2.8273(8) 2_676 ?
C6 C7 1.462(5) . ?
C5 C4 1.439(5) . ?
C3 C1 1.374(3) 2_877 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Hg1 S1 125.48(3) . . ?
Cl1 Hg1 Cl2 111.07(3) . . ?
S1 Hg1 Cl2 118.70(3) . . ?
Cl1 Hg1 Cl2 94.55(3) . 2_676 ?
S1 Hg1 Cl2 108.49(3) . 2_676 ?
Cl2 Hg1 Cl2 86.87(2) . 2_676 ?
P1 S1 Hg1 100.82(4) . . ?
O2 P1 O1 98.10(11) . . ?
O2 P1 N1 110.04(13) . . ?
O1 P1 N1 110.77(13) . . ?
O2 P1 S1 116.75(9) . . ?
O1 P1 S1 115.73(8) . . ?
N1 P1 S1 105.43(9) . . ?
C1 N1 P1 127.52(18) . . ?
C4 O1 P1 119.0(2) . . ?
C3 C1 C2 119.3(2) 2_877 . ?
C3 C1 N1 118.4(2) 2_877 . ?
C2 C1 N1 122.3(2) . . ?
C6 O2 P1 118.2(2) . . ?
C1 C2 C3 119.9(2) . . ?
Hg1 Cl2 Hg1 93.13(2) . 2_676 ?
C7 C6 O2 109.7(3) . . ?
C5 C4 O1 110.5(3) . . ?
C1 C3 C2 120.9(2) 2_877 . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1460892'
_audit_update_record             
;
2016-09-30 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;
_audit_creation_date             2016-03-23
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Cl6 Ru, 2(C25 H21 F P)'
_chemical_formula_sum            'C50 H42 Cl6 F2 P2 Ru'
_chemical_formula_weight         1056.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   21.2731(7)
_cell_length_b                   12.7309(4)
_cell_length_c                   19.7955(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.5630(10)
_cell_angle_gamma                90.00
_cell_volume                     4752.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9314
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.84
_cell_measurement_theta_min      2.50
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0604 before and 0.0467 after correction.
The Ratio of minimum to maximum transmission is 0.8671.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49376
_diffrn_reflns_theta_full        23.85
_diffrn_reflns_theta_max         23.85
_diffrn_reflns_theta_min         3.31
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                6455
_reflns_number_total             7294
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.549
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0718
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0675P)²+36.8346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.1856
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C77(H77A,H77B)
2.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C36(H36), C2(H2), C3(H3), C4(H4), C33(H33), C32(H32), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C5(H5), C6(H6), C26(H26), C25(H25),
 C24(H24), C23(H23), C22(H22), C44(H44), C43(H43), C42(H42), C72(H72), C73(H73),
  C54(H54), C53(H53), C52(H52), C76(H76), C75(H75), C45(H45), C46(H46),
 C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C56(H56), C55(H55)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.75207(3) -0.36979(4) 0.53439(3) 0.02909(18) Uani 1 1 d . . .
Cl1 Cl 0.67552(10) -0.37965(16) 0.58819(12) 0.0497(5) Uani 1 1 d . . .
Cl2 Cl 0.84341(13) -0.4306(3) 0.64549(13) 0.0831(8) Uani 1 1 d . . .
Cl3 Cl 0.72504(14) -0.54273(16) 0.49045(13) 0.0645(6) Uani 1 1 d . . .
Cl4 Cl 0.77733(14) -0.19839(18) 0.57764(15) 0.0704(7) Uani 1 1 d . . .
Cl5 Cl 0.66158(11) -0.3079(2) 0.41924(12) 0.0619(6) Uani 1 1 d . . .
Cl6 Cl 0.83052(10) -0.35998(15) 0.48244(10) 0.0442(4) Uani 1 1 d . . .
P1 P 0.61448(9) 0.16209(14) 0.75117(10) 0.0346(4) Uani 1 1 d . . .
P2 P 0.87832(10) 0.05635(15) 0.54163(10) 0.0366(4) Uani 1 1 d . . .
F1 F 0.5705(3) 0.5320(4) 0.9528(3) 0.0811(17) Uani 1 1 d . . .
F2 F 0.8450(4) 0.2237(7) 0.8383(4) 0.122(3) Uani 1 1 d . . .
C34 C 0.5989(4) 0.4577(6) 0.9250(4) 0.0496(19) Uani 1 1 d . . .
C35 C 0.6248(5) 0.4870(6) 0.8763(4) 0.053(2) Uani 1 1 d . . .
H35 H 0.6244 0.5572 0.8630 0.063 Uiso 1 1 calc R . .
C36 C 0.6513(5) 0.4114(6) 0.8471(4) 0.050(2) Uani 1 1 d . . .
H36 H 0.6673 0.4303 0.8123 0.060 Uiso 1 1 calc R . .
C31 C 0.6546(4) 0.3070(5) 0.8689(4) 0.0365(16) Uani 1 1 d . . .
C37 C 0.6832(4) 0.2227(5) 0.8383(4) 0.0361(15) Uani 1 1 d . . .
H37A H 0.7051 0.1688 0.8769 0.043 Uiso 1 1 calc R . .
H37B H 0.7197 0.2523 0.8276 0.043 Uiso 1 1 calc R . .
C1 C 0.6497(4) 0.0421(6) 0.7340(4) 0.0376(16) Uani 1 1 d . . .
C2 C 0.6992(4) -0.0173(6) 0.7932(4) 0.0451(18) Uani 1 1 d . . .
H2 H 0.7146 0.0041 0.8433 0.054 Uiso 1 1 calc R . .
C3 C 0.7253(5) -0.1066(6) 0.7784(5) 0.052(2) Uani 1 1 d . . .
H3 H 0.7575 -0.1472 0.8186 0.062 Uiso 1 1 calc R . .
C4 C 0.7052(4) -0.1373(6) 0.7057(5) 0.0464(19) Uani 1 1 d . . .
H4 H 0.7257 -0.1968 0.6969 0.056 Uiso 1 1 calc R . .
C33 C 0.6018(5) 0.3559(7) 0.9487(5) 0.054(2) Uani 1 1 d . . .
H33 H 0.5854 0.3380 0.9834 0.065 Uiso 1 1 calc R . .
C32 C 0.6294(4) 0.2805(6) 0.9202(4) 0.0466(18) Uani 1 1 d . . .
H32 H 0.6312 0.2110 0.9353 0.056 Uiso 1 1 calc R . .
C11 C 0.5890(4) 0.2465(5) 0.6695(4) 0.0383(16) Uani 1 1 d . . .
C12 C 0.6406(5) 0.3072(7) 0.6637(5) 0.057(2) Uani 1 1 d . . .
H12 H 0.6862 0.3092 0.7041 0.068 Uiso 1 1 calc R . .
C13 C 0.6253(6) 0.3625(7) 0.6009(6) 0.066(3) Uani 1 1 d . . .
H13 H 0.6612 0.4001 0.5974 0.080 Uiso 1 1 calc R . .
C14 C 0.5591(7) 0.3654(7) 0.5420(6) 0.071(3) Uani 1 1 d . . .
H14 H 0.5489 0.4076 0.4998 0.085 Uiso 1 1 calc R . .
C15 C 0.5047(6) 0.3024(8) 0.5454(5) 0.071(3) Uani 1 1 d . . .
H15 H 0.4591 0.3007 0.5050 0.086 Uiso 1 1 calc R . .
C16 C 0.5223(4) 0.2442(6) 0.6107(4) 0.0498(19) Uani 1 1 d . . .
H16 H 0.4880 0.2030 0.6143 0.060 Uiso 1 1 calc R . .
C5 C 0.6559(5) -0.0836(7) 0.6457(5) 0.060(2) Uani 1 1 d . . .
H5 H 0.6407 -0.1077 0.5962 0.072 Uiso 1 1 calc R . .
C6 C 0.6278(5) 0.0104(7) 0.6596(5) 0.058(2) Uani 1 1 d . . .
H6 H 0.5951 0.0502 0.6192 0.069 Uiso 1 1 calc R . .
C21 C 0.5409(4) 0.1362(6) 0.7691(4) 0.0391(16) Uani 1 1 d . . .
C26 C 0.4910(4) 0.2148(6) 0.7571(5) 0.0497(19) Uani 1 1 d . . .
H26 H 0.4925 0.2769 0.7332 0.060 Uiso 1 1 calc R . .
C25 C 0.4397(4) 0.2013(8) 0.7799(5) 0.060(2) Uani 1 1 d . . .
H25 H 0.4063 0.2537 0.7715 0.072 Uiso 1 1 calc R . .
C24 C 0.4384(5) 0.1084(10) 0.8158(5) 0.071(3) Uani 1 1 d . . .
H24 H 0.4046 0.0994 0.8328 0.086 Uiso 1 1 calc R . .
C23 C 0.4862(5) 0.0294(8) 0.8268(5) 0.058(2) Uani 1 1 d . . .
H23 H 0.4841 -0.0328 0.8503 0.070 Uiso 1 1 calc R . .
C22 C 0.5375(5) 0.0423(6) 0.8028(5) 0.050(2) Uani 1 1 d . . .
H22 H 0.5693 -0.0115 0.8093 0.060 Uiso 1 1 calc R . .
C44 C 0.8023(5) -0.0788(7) 0.3034(5) 0.062(2) Uani 1 1 d . . .
H44 H 0.7861 -0.1059 0.2545 0.074 Uiso 1 1 calc R . .
C43 C 0.7761(5) -0.1163(7) 0.3495(5) 0.059(2) Uani 1 1 d . . .
H43 H 0.7422 -0.1693 0.3319 0.071 Uiso 1 1 calc R . .
C42 C 0.7990(4) -0.0769(6) 0.4221(4) 0.0495(19) Uani 1 1 d . . .
H42 H 0.7809 -0.1035 0.4534 0.059 Uiso 1 1 calc R . .
C41 C 0.8494(4) 0.0032(6) 0.4482(4) 0.0419(17) Uani 1 1 d . . .
C77 C 0.7986(4) 0.0743(7) 0.5528(4) 0.0474(19) Uani 1 1 d . . .
H77A H 0.7675 0.1229 0.5140 0.057 Uiso 1 1 calc R . .
H77B H 0.7741 0.0075 0.5436 0.057 Uiso 1 1 calc R . .
C71 C 0.8108(4) 0.1149(7) 0.6297(4) 0.0452(19) Uani 1 1 d . . .
C72 C 0.8272(5) 0.0460(8) 0.6882(5) 0.061(2) Uani 1 1 d . . .
H72 H 0.8304 -0.0255 0.6807 0.073 Uiso 1 1 calc R . .
C73 C 0.8392(5) 0.0838(10) 0.7603(5) 0.074(3) Uani 1 1 d . . .
H73 H 0.8504 0.0385 0.8011 0.089 Uiso 1 1 calc R . .
C74 C 0.8336(6) 0.1900(11) 0.7677(6) 0.079(3) Uani 1 1 d . . .
C54 C 0.9896(7) 0.3677(8) 0.5560(7) 0.080(3) Uani 1 1 d . . .
H54 H 1.0123 0.4308 0.5580 0.096 Uiso 1 1 calc R . .
C53 C 0.9171(7) 0.3654(7) 0.5287(6) 0.073(3) Uani 1 1 d . . .
H53 H 0.8909 0.4272 0.5133 0.087 Uiso 1 1 calc R . .
C52 C 0.8835(5) 0.2712(6) 0.5241(5) 0.055(2) Uani 1 1 d . . .
H52 H 0.8344 0.2694 0.5035 0.065 Uiso 1 1 calc R . .
C51 C 0.9218(4) 0.1797(6) 0.5499(4) 0.0398(16) Uani 1 1 d . . .
C76 C 0.8046(4) 0.2215(8) 0.6400(5) 0.060(2) Uani 1 1 d . . .
H76 H 0.7928 0.2677 0.5995 0.072 Uiso 1 1 calc R . .
C75 C 0.8158(5) 0.2591(10) 0.7101(6) 0.076(3) Uani 1 1 d . . .
H75 H 0.8111 0.3302 0.7174 0.091 Uiso 1 1 calc R . .
C45 C 0.8529(5) -0.0007(8) 0.3288(5) 0.062(2) Uani 1 1 d . . .
H45 H 0.8714 0.0237 0.2974 0.074 Uiso 1 1 calc R . .
C46 C 0.8766(4) 0.0418(6) 0.4014(4) 0.0478(19) Uani 1 1 d . . .
H46 H 0.9101 0.0954 0.4182 0.057 Uiso 1 1 calc R . .
C61 C 0.9369(4) -0.0325(6) 0.6128(4) 0.0422(17) Uani 1 1 d . . .
C62 C 0.9731(4) 0.0005(8) 0.6882(5) 0.058(2) Uani 1 1 d . . .
H62 H 0.9726 0.0708 0.7006 0.069 Uiso 1 1 calc R . .
C63 C 1.0102(5) -0.0735(10) 0.7452(6) 0.077(3) Uani 1 1 d . . .
H63 H 1.0347 -0.0526 0.7959 0.093 Uiso 1 1 calc R . .
C64 C 1.0100(5) -0.1751(11) 0.7263(8) 0.092(4) Uani 1 1 d . . .
H64 H 1.0338 -0.2242 0.7645 0.111 Uiso 1 1 calc R . .
C65 C 0.9755(6) -0.2080(8) 0.6518(7) 0.082(3) Uani 1 1 d . . .
H65 H 0.9771 -0.2783 0.6399 0.098 Uiso 1 1 calc R . .
C66 C 0.9385(4) -0.1364(6) 0.5945(5) 0.055(2) Uani 1 1 d . . .
H66 H 0.9149 -0.1583 0.5440 0.066 Uiso 1 1 calc R . .
C56 C 0.9949(5) 0.1829(7) 0.5785(6) 0.061(2) Uani 1 1 d . . .
H56 H 1.0216 0.1220 0.5967 0.073 Uiso 1 1 calc R . .
C55 C 1.0278(6) 0.2773(9) 0.5800(7) 0.086(3) Uani 1 1 d . . .
H55 H 1.0766 0.2789 0.5977 0.103 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.3253(18) . ?
Ru1 Cl2 2.293(2) . ?
Ru1 Cl3 2.339(2) . ?
Ru1 Cl4 2.315(2) . ?
Ru1 Cl5 2.337(2) . ?
Ru1 Cl6 2.3338(18) . ?
P1 C37 1.837(7) . ?
P1 C1 1.801(7) . ?
P1 C11 1.803(7) . ?
P1 C21 1.789(7) . ?
P2 C41 1.790(7) . ?
P2 C77 1.823(8) . ?
P2 C51 1.791(7) . ?
P2 C61 1.787(7) . ?
F1 C34 1.367(9) . ?
F2 C74 1.372(10) . ?
C34 C35 1.365(12) . ?
C34 C33 1.371(11) . ?
C35 H35 0.9300 . ?
C35 C36 1.371(11) . ?
C36 H36 0.9300 . ?
C36 C31 1.390(10) . ?
C31 C37 1.493(9) . ?
C31 C32 1.391(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C1 C2 1.382(10) . ?
C1 C6 1.384(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.356(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.354(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.352(12) . ?
C33 H33 0.9300 . ?
C33 C32 1.375(11) . ?
C32 H32 0.9300 . ?
C11 C12 1.389(11) . ?
C11 C16 1.357(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.332(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.350(15) . ?
C14 H14 0.9300 . ?
C14 C15 1.436(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(12) . ?
C16 H16 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.420(12) . ?
C6 H6 0.9300 . ?
C21 C26 1.396(11) . ?
C21 C22 1.388(10) . ?
C26 H26 0.9300 . ?
C26 C25 1.372(11) . ?
C25 H25 0.9300 . ?
C25 C24 1.388(14) . ?
C24 H24 0.9300 . ?
C24 C23 1.374(14) . ?
C23 H23 0.9300 . ?
C23 C22 1.387(11) . ?
C22 H22 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.359(13) . ?
C44 C45 1.378(13) . ?
C43 H43 0.9300 . ?
C43 C42 1.381(11) . ?
C42 H42 0.9300 . ?
C42 C41 1.394(11) . ?
C41 C46 1.390(10) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C71 1.511(10) . ?
C71 C72 1.364(12) . ?
C71 C76 1.388(12) . ?
C72 H72 0.9300 . ?
C72 C73 1.413(12) . ?
C73 H73 0.9300 . ?
C73 C74 1.370(16) . ?
C74 C75 1.349(16) . ?
C54 H54 0.9300 . ?
C54 C53 1.378(15) . ?
C54 C55 1.362(15) . ?
C53 H53 0.9300 . ?
C53 C52 1.377(13) . ?
C52 H52 0.9300 . ?
C52 C51 1.378(11) . ?
C51 C56 1.387(11) . ?
C76 H76 0.9300 . ?
C76 C75 1.380(13) . ?
C75 H75 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.393(11) . ?
C46 H46 0.9300 . ?
C61 C62 1.391(11) . ?
C61 C66 1.376(11) . ?
C62 H62 0.9300 . ?
C62 C63 1.400(13) . ?
C63 H63 0.9300 . ?
C63 C64 1.346(17) . ?
C64 H64 0.9300 . ?
C64 C65 1.374(17) . ?
C65 H65 0.9300 . ?
C65 C66 1.382(13) . ?
C66 H66 0.9300 . ?
C56 H56 0.9300 . ?
C56 C55 1.383(13) . ?
C55 H55 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 Cl3 90.90(8) . . ?
Cl1 Ru1 Cl5 91.70(8) . . ?
Cl1 Ru1 Cl6 179.04(7) . . ?
Cl2 Ru1 Cl1 90.27(9) . . ?
Cl2 Ru1 Cl3 89.57(11) . . ?
Cl2 Ru1 Cl4 90.84(12) . . ?
Cl2 Ru1 Cl5 178.03(9) . . ?
Cl2 Ru1 Cl6 88.81(8) . . ?
Cl4 Ru1 Cl1 88.47(7) . . ?
Cl4 Ru1 Cl3 179.26(9) . . ?
Cl4 Ru1 Cl5 89.34(10) . . ?
Cl4 Ru1 Cl6 91.24(7) . . ?
Cl5 Ru1 Cl3 90.27(9) . . ?
Cl6 Ru1 Cl3 89.39(7) . . ?
Cl6 Ru1 Cl5 89.22(7) . . ?
C1 P1 C37 108.2(3) . . ?
C1 P1 C11 108.3(3) . . ?
C11 P1 C37 111.7(3) . . ?
C21 P1 C37 106.3(3) . . ?
C21 P1 C1 111.1(3) . . ?
C21 P1 C11 111.1(3) . . ?
C41 P2 C77 106.2(3) . . ?
C41 P2 C51 110.0(3) . . ?
C51 P2 C77 110.4(4) . . ?
C61 P2 C41 110.8(4) . . ?
C61 P2 C77 109.4(4) . . ?
C61 P2 C51 109.9(4) . . ?
F1 C34 C33 118.3(8) . . ?
C35 C34 F1 119.6(7) . . ?
C35 C34 C33 122.1(7) . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119.0(7) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C31 120.8(7) . . ?
C31 C36 H36 119.6 . . ?
C36 C31 C37 122.2(7) . . ?
C36 C31 C32 118.5(7) . . ?
C32 C31 C37 119.3(6) . . ?
P1 C37 H37A 109.1 . . ?
P1 C37 H37B 109.1 . . ?
C31 C37 P1 112.7(5) . . ?
C31 C37 H37A 109.1 . . ?
C31 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C2 C1 P1 121.6(5) . . ?
C2 C1 C6 119.5(7) . . ?
C6 C1 P1 118.9(6) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(7) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(8) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.5(7) . . ?
C5 C4 H4 119.2 . . ?
C34 C33 H33 120.7 . . ?
C34 C33 C32 118.6(8) . . ?
C32 C33 H33 120.7 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 120.9(7) . . ?
C33 C32 H32 119.5 . . ?
C12 C11 P1 119.0(6) . . ?
C16 C11 P1 121.2(6) . . ?
C16 C11 C12 119.5(7) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(9) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.7(9) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(8) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 121.1 . . ?
C16 C15 C14 117.9(9) . . ?
C16 C15 H15 121.1 . . ?
C11 C16 C15 121.0(8) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(7) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C5 119.2(8) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C26 C21 P1 120.0(6) . . ?
C22 C21 P1 120.0(6) . . ?
C22 C21 C26 119.6(7) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.8(8) . . ?
C25 C26 H26 119.6 . . ?
C26 C25 H25 120.6 . . ?
C26 C25 C24 118.9(8) . . ?
C24 C25 H25 120.6 . . ?
C25 C24 H24 119.5 . . ?
C23 C24 C25 121.1(8) . . ?
C23 C24 H24 119.5 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.1(8) . . ?
C22 C23 H23 120.0 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.5(8) . . ?
C23 C22 H22 120.3 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(8) . . ?
C45 C44 H44 119.9 . . ?
C44 C43 H43 119.5 . . ?
C44 C43 C42 121.0(9) . . ?
C42 C43 H43 119.5 . . ?
C43 C42 H42 120.3 . . ?
C43 C42 C41 119.4(8) . . ?
C41 C42 H42 120.3 . . ?
C42 C41 P2 119.8(6) . . ?
C46 C41 P2 120.3(6) . . ?
C46 C41 C42 119.9(7) . . ?
P2 C77 H77A 108.4 . . ?
P2 C77 H77B 108.4 . . ?
H77A C77 H77B 107.5 . . ?
C71 C77 P2 115.4(5) . . ?
C71 C77 H77A 108.4 . . ?
C71 C77 H77B 108.4 . . ?
C72 C71 C77 119.5(8) . . ?
C72 C71 C76 120.5(8) . . ?
C76 C71 C77 119.9(8) . . ?
C71 C72 H72 120.2 . . ?
C71 C72 C73 119.6(10) . . ?
C73 C72 H72 120.2 . . ?
C72 C73 H73 121.3 . . ?
C74 C73 C72 117.5(10) . . ?
C74 C73 H73 121.3 . . ?
C73 C74 F2 115.8(12) . . ?
C75 C74 F2 120.4(11) . . ?
C75 C74 C73 123.8(9) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C55 C54 C53 119.9(9) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 C54 119.8(9) . . ?
C52 C53 H53 120.1 . . ?
C53 C52 H52 119.6 . . ?
C53 C52 C51 120.8(9) . . ?
C51 C52 H52 119.6 . . ?
C52 C51 P2 121.1(6) . . ?
C52 C51 C56 119.0(7) . . ?
C56 C51 P2 119.8(6) . . ?
C71 C76 H76 119.9 . . ?
C75 C76 C71 120.2(10) . . ?
C75 C76 H76 119.9 . . ?
C74 C75 C76 118.3(10) . . ?
C74 C75 H75 120.8 . . ?
C76 C75 H75 120.8 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(8) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 119.1(8) . . ?
C41 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C62 C61 P2 119.5(6) . . ?
C66 C61 P2 119.7(6) . . ?
C66 C61 C62 120.2(8) . . ?
C61 C62 H62 120.4 . . ?
C61 C62 C63 119.2(9) . . ?
C63 C62 H62 120.4 . . ?
C62 C63 H63 120.2 . . ?
C64 C63 C62 119.6(10) . . ?
C64 C63 H63 120.2 . . ?
C63 C64 H64 119.2 . . ?
C63 C64 C65 121.5(10) . . ?
C65 C64 H64 119.2 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.9(10) . . ?
C66 C65 H65 120.1 . . ?
C61 C66 C65 119.5(9) . . ?
C61 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C51 C56 H56 120.1 . . ?
C55 C56 C51 119.7(9) . . ?
C55 C56 H56 120.1 . . ?
C54 C55 C56 120.8(10) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 C3 -179.2(6) . . . . ?
P1 C1 C6 C5 179.4(7) . . . . ?
P1 C11 C12 C13 173.3(7) . . . . ?
P1 C11 C16 C15 -174.4(6) . . . . ?
P1 C21 C26 C25 -171.3(7) . . . . ?
P1 C21 C22 C23 170.5(6) . . . . ?
P2 C41 C46 C45 -179.8(6) . . . . ?
P2 C77 C71 C72 -84.5(8) . . . . ?
P2 C77 C71 C76 96.2(8) . . . . ?
P2 C51 C56 C55 175.6(8) . . . . ?
P2 C61 C62 C63 170.2(7) . . . . ?
P2 C61 C66 C65 -170.3(7) . . . . ?
F1 C34 C35 C36 -178.2(7) . . . . ?
F1 C34 C33 C32 179.2(8) . . . . ?
F2 C74 C75 C76 -179.7(8) . . . . ?
C34 C35 C36 C31 -2.5(12) . . . . ?
C34 C33 C32 C31 0.7(13) . . . . ?
C35 C34 C33 C32 -2.3(13) . . . . ?
C35 C36 C31 C37 -180.0(7) . . . . ?
C35 C36 C31 C32 1.0(11) . . . . ?
C36 C31 C37 P1 -90.0(7) . . . . ?
C36 C31 C32 C33 0.0(11) . . . . ?
C37 P1 C1 C2 31.0(7) . . . . ?
C37 P1 C1 C6 -147.4(7) . . . . ?
C37 P1 C11 C12 36.8(7) . . . . ?
C37 P1 C11 C16 -149.5(6) . . . . ?
C37 P1 C21 C26 85.3(7) . . . . ?
C37 P1 C21 C22 -87.7(7) . . . . ?
C37 C31 C32 C33 -179.1(7) . . . . ?
C1 P1 C37 C31 -165.5(5) . . . . ?
C1 P1 C11 C12 -82.4(7) . . . . ?
C1 P1 C11 C16 91.3(7) . . . . ?
C1 P1 C21 C26 -157.2(6) . . . . ?
C1 P1 C21 C22 29.8(7) . . . . ?
C1 C2 C3 C4 2.0(12) . . . . ?
C2 C1 C6 C5 1.0(13) . . . . ?
C2 C3 C4 C5 -3.4(13) . . . . ?
C3 C4 C5 C6 3.5(14) . . . . ?
C4 C5 C6 C1 -2.3(14) . . . . ?
C33 C34 C35 C36 3.3(13) . . . . ?
C32 C31 C37 P1 89.1(7) . . . . ?
C11 P1 C37 C31 75.3(6) . . . . ?
C11 P1 C1 C2 152.3(6) . . . . ?
C11 P1 C1 C6 -26.1(7) . . . . ?
C11 P1 C21 C26 -36.5(7) . . . . ?
C11 P1 C21 C22 150.6(6) . . . . ?
C11 C12 C13 C14 2.8(15) . . . . ?
C12 C11 C16 C15 -0.7(12) . . . . ?
C12 C13 C14 C15 -3.7(14) . . . . ?
C13 C14 C15 C16 2.4(13) . . . . ?
C14 C15 C16 C11 -0.2(12) . . . . ?
C16 C11 C12 C13 -0.5(13) . . . . ?
C6 C1 C2 C3 -0.8(12) . . . . ?
C21 P1 C37 C31 -46.1(6) . . . . ?
C21 P1 C1 C2 -85.3(7) . . . . ?
C21 P1 C1 C6 96.3(7) . . . . ?
C21 P1 C11 C12 155.3(6) . . . . ?
C21 P1 C11 C16 -31.0(7) . . . . ?
C21 C26 C25 C24 0.4(13) . . . . ?
C26 C21 C22 C23 -2.5(12) . . . . ?
C26 C25 C24 C23 -1.8(14) . . . . ?
C25 C24 C23 C22 0.9(14) . . . . ?
C24 C23 C22 C21 1.2(13) . . . . ?
C22 C21 C26 C25 1.7(12) . . . . ?
C44 C43 C42 C41 0.5(13) . . . . ?
C44 C45 C46 C41 1.2(13) . . . . ?
C43 C44 C45 C46 -1.3(14) . . . . ?
C43 C42 C41 P2 178.9(6) . . . . ?
C43 C42 C41 C46 -0.6(12) . . . . ?
C42 C41 C46 C45 -0.3(12) . . . . ?
C41 P2 C77 C71 177.6(6) . . . . ?
C41 P2 C51 C52 82.9(7) . . . . ?
C41 P2 C51 C56 -93.4(7) . . . . ?
C41 P2 C61 C62 170.8(6) . . . . ?
C41 P2 C61 C66 -17.9(8) . . . . ?
C77 P2 C41 C42 -43.8(7) . . . . ?
C77 P2 C41 C46 135.7(7) . . . . ?
C77 P2 C51 C52 -34.0(7) . . . . ?
C77 P2 C51 C56 149.8(7) . . . . ?
C77 P2 C61 C62 -72.4(7) . . . . ?
C77 P2 C61 C66 98.8(7) . . . . ?
C77 C71 C72 C73 179.5(7) . . . . ?
C77 C71 C76 C75 -179.9(8) . . . . ?
C71 C72 C73 C74 0.0(13) . . . . ?
C71 C76 C75 C74 0.8(14) . . . . ?
C72 C71 C76 C75 0.8(12) . . . . ?
C72 C73 C74 F2 179.4(8) . . . . ?
C72 C73 C74 C75 1.8(15) . . . . ?
C73 C74 C75 C76 -2.2(16) . . . . ?
C54 C53 C52 C51 3.0(15) . . . . ?
C53 C54 C55 C56 -1.0(19) . . . . ?
C53 C52 C51 P2 -178.1(7) . . . . ?
C53 C52 C51 C56 -1.8(13) . . . . ?
C52 C51 C56 C55 -0.7(14) . . . . ?
C51 P2 C41 C42 -163.3(6) . . . . ?
C51 P2 C41 C46 16.2(7) . . . . ?
C51 P2 C77 C71 -63.2(7) . . . . ?
C51 P2 C61 C62 49.0(7) . . . . ?
C51 P2 C61 C66 -139.8(6) . . . . ?
C51 C56 C55 C54 2.1(17) . . . . ?
C76 C71 C72 C73 -1.2(12) . . . . ?
C45 C44 C43 C42 0.4(14) . . . . ?
C61 P2 C41 C42 74.9(7) . . . . ?
C61 P2 C41 C46 -105.6(6) . . . . ?
C61 P2 C77 C71 57.9(7) . . . . ?
C61 P2 C51 C52 -154.8(6) . . . . ?
C61 P2 C51 C56 28.9(8) . . . . ?
C61 C62 C63 C64 -0.2(14) . . . . ?
C62 C61 C66 C65 0.9(13) . . . . ?
C62 C63 C64 C65 1.5(17) . . . . ?
C63 C64 C65 C66 -1.6(17) . . . . ?
C64 C65 C66 C61 0.4(15) . . . . ?
C66 C61 C62 C63 -0.9(12) . . . . ?
C55 C54 C53 C52 -1.5(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

#Start Validation Reply Form
_vrf_THETM01_ALERT_3_B           
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PROBLEM:  The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5689          
RESPONSE: The best possible crystal has been used for structure solving and refinement.
	The dataset is enough to solve and refine the structure.
	We made our best to improve the quality of crystals.
	It's impossible for us to use the other X-ray radiation type or non-ambient temperature.
       
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