# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1548359'
_audit_update_record             
;
2017-10-02 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
_audit_creation_date             2014-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H18 N, B F4'
_chemical_formula_sum            'C16 H18 B F4 N'
_chemical_formula_weight         311.12
_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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.9618(6)
_cell_length_b                   9.9513(4)
_cell_length_c                   13.2243(7)
_cell_angle_alpha                90
_cell_angle_beta                 118.4200(10)
_cell_angle_gamma                90
_cell_volume                     1500.19(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5631
_cell_measurement_temperature    173
_cell_measurement_theta_max      54.92
_cell_measurement_theta_min      6.08
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14337
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         3.040
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1664
_reflns_number_total             3431
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.005(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1653
_refine_ls_R_factor_gt           0.0982
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2778
_refine_ls_wR_factor_ref         0.3401
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: F1(0.75) F5(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C14(H14A,H14B), C16(H16A,H16B), C12(H12A,H12B), C13(H13A,H13B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C8(H8), C6(H6), C3(H3), C4(H4), C10(H10), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
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
N1 N 1.1732(2) -0.1975(3) 0.4836(2) 0.0384(8) Uani 1 1 d . . . . .
C1 C 1.2845(3) -0.2542(4) 0.5484(3) 0.0381(9) Uani 1 1 d . . . . .
C2 C 1.2932(3) -0.3904(4) 0.5615(3) 0.0394(9) Uani 1 1 d . . . . .
H2 H 1.3682 -0.4300 0.6063 0.047 Uiso 1 1 calc R . . . .
C5 C 1.0737(3) -0.2780(4) 0.4352(3) 0.0445(10) Uani 1 1 d . . . . .
C9 C 1.1615(3) -0.0594(4) 0.4642(3) 0.0445(9) Uani 1 1 d . . . . .
H9 H 1.2298 -0.0047 0.4950 0.053 Uiso 1 1 calc R . . . .
C8 C 1.0564(3) -0.0021(4) 0.4032(3) 0.0525(11) Uani 1 1 d . . . . .
H8 H 1.0509 0.0922 0.3908 0.063 Uiso 1 1 calc R . . . .
C6 C 0.9632(3) -0.2161(5) 0.3729(3) 0.0522(11) Uani 1 1 d . . . . .
H6 H 0.8945 -0.2701 0.3415 0.063 Uiso 1 1 calc R . . . .
C3 C 1.1945(3) -0.4730(4) 0.5108(3) 0.0510(10) Uani 1 1 d . . . . .
H3 H 1.2028 -0.5677 0.5197 0.061 Uiso 1 1 calc R . . . .
C4 C 1.0868(3) -0.4177(4) 0.4488(3) 0.0483(10) Uani 1 1 d . . . . .
H4 H 1.0197 -0.4741 0.4142 0.058 Uiso 1 1 calc R . . . .
C15 C 1.6951(3) -0.1623(4) 0.7262(3) 0.0485(10) Uani 1 1 d . . . . .
H15A H 1.7636 -0.1015 0.7628 0.058 Uiso 1 1 calc R . . . .
H15B H 1.6874 -0.2095 0.7882 0.058 Uiso 1 1 calc R . . . .
C11 C 1.4807(3) -0.1699(3) 0.5892(3) 0.0361(8) Uani 1 1 d . . . . .
C14 C 1.7167(3) -0.2640(4) 0.6541(4) 0.0527(11) Uani 1 1 d . . . . .
H14A H 1.7851 -0.3202 0.7044 0.063 Uiso 1 1 calc R . . . .
H14B H 1.7352 -0.2168 0.5989 0.063 Uiso 1 1 calc R . . . .
C10 C 1.3857(3) -0.1624(3) 0.6018(3) 0.0379(9) Uani 1 1 d . . . . .
H10 H 1.3824 -0.0923 0.6490 0.045 Uiso 1 1 calc R . . . .
C16 C 1.5846(3) -0.0787(4) 0.6557(3) 0.0445(10) Uani 1 1 d . . . . .
H16A H 1.5690 -0.0206 0.7077 0.053 Uiso 1 1 calc R . . . .
H16B H 1.5966 -0.0201 0.6018 0.053 Uiso 1 1 calc R . . . .
C12 C 1.5015(3) -0.2676(4) 0.5150(3) 0.0427(9) Uani 1 1 d . . . . .
H12A H 1.5135 -0.2183 0.4564 0.051 Uiso 1 1 calc R . . . .
H12B H 1.4320 -0.3263 0.4747 0.051 Uiso 1 1 calc R . . . .
C13 C 1.6098(3) -0.3538(4) 0.5885(4) 0.0512(11) Uani 1 1 d . . . . .
H13A H 1.5957 -0.4079 0.6435 0.061 Uiso 1 1 calc R . . . .
H13B H 1.6245 -0.4162 0.5385 0.061 Uiso 1 1 calc R . . . .
C7 C 0.9526(3) -0.0814(5) 0.3567(3) 0.0586(12) Uani 1 1 d . . . . .
H7 H 0.8776 -0.0408 0.3152 0.070 Uiso 1 1 calc R . . . .
F4 F 1.3228(2) 0.2935(3) 0.7814(2) 0.0731(9) Uani 1 1 d . . . . .
F3 F 1.3338(3) 0.0724(4) 0.7530(3) 0.1072(13) Uani 1 1 d . . . . .
F2 F 1.4852(3) 0.1963(4) 0.7920(4) 0.1283(17) Uani 1 1 d . . . . .
F1 F 1.3074(4) 0.2034(5) 0.6170(3) 0.0981(15) Uani 0.75 1 d . . P . .
B1 B 1.3682(4) 0.2082(6) 0.7323(5) 0.0641(14) Uani 1 1 d . . . . .
F5 F 1.4140(11) 0.3252(10) 0.6818(9) 0.069(3) Uani 0.25 1 d . . P . .


_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
N1 C1 1.400(4) . ?
N1 C5 1.388(5) . ?
N1 C9 1.394(5) . ?
C1 C2 1.364(5) . ?
C1 C10 1.474(5) . ?
C2 C3 1.394(5) . ?
C5 C6 1.410(5) . ?
C5 C4 1.402(6) . ?
C9 C8 1.337(5) . ?
C8 C7 1.422(6) . ?
C6 C7 1.354(6) . ?
C3 C4 1.354(5) . ?
C15 C14 1.505(6) . ?
C15 C16 1.531(5) . ?
C11 C10 1.322(5) . ?
C11 C16 1.510(5) . ?
C11 C12 1.494(5) . ?
C14 C13 1.525(6) . ?
C12 C13 1.534(5) . ?
F4 B1 1.360(6) . ?
F3 B1 1.488(7) . ?
F2 B1 1.341(6) . ?
F1 B1 1.343(7) . ?
F1 F5 1.728(12) . ?
B1 F5 1.592(12) . ?

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
C5 N1 C1 120.7(3) . . ?
C5 N1 C9 119.3(3) . . ?
C9 N1 C1 120.0(3) . . ?
N1 C1 C10 117.8(3) . . ?
C2 C1 N1 118.4(3) . . ?
C2 C1 C10 123.7(3) . . ?
C1 C2 C3 121.6(3) . . ?
N1 C5 C6 118.7(4) . . ?
N1 C5 C4 118.9(3) . . ?
C4 C5 C6 122.4(4) . . ?
C8 C9 N1 121.5(4) . . ?
C9 C8 C7 120.5(4) . . ?
C7 C6 C5 121.5(4) . . ?
C4 C3 C2 119.8(4) . . ?
C3 C4 C5 120.5(4) . . ?
C14 C15 C16 112.4(3) . . ?
C10 C11 C16 121.2(3) . . ?
C10 C11 C12 126.2(3) . . ?
C12 C11 C16 112.6(3) . . ?
C15 C14 C13 111.2(3) . . ?
C11 C10 C1 125.1(3) . . ?
C11 C16 C15 110.2(3) . . ?
C11 C12 C13 110.2(3) . . ?
C14 C13 C12 110.0(3) . . ?
C6 C7 C8 118.5(4) . . ?
B1 F1 F5 60.9(4) . . ?
F4 B1 F3 104.1(4) . . ?
F4 B1 F5 94.4(5) . . ?
F3 B1 F5 160.9(6) . . ?
F2 B1 F4 113.5(5) . . ?
F2 B1 F3 99.5(4) . . ?
F2 B1 F1 123.5(5) . . ?
F2 B1 F5 76.6(6) . . ?
F1 B1 F4 114.3(4) . . ?
F1 B1 F3 96.4(4) . . ?
F1 B1 F5 71.6(6) . . ?
B1 F5 F1 47.5(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1548364'
_audit_update_record             
;
2017-05-07 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
_audit_creation_date             2015-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C31 H28 N P, 2(B F4), 0.5(C H2 Cl2), 0.25(O)'
_chemical_formula_sum            'C31.50 H28 B2 Cl F8 N O0.25 P'
_chemical_formula_weight         664.59
_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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2290(7)
_cell_length_b                   12.4861(7)
_cell_length_c                   15.3456(7)
_cell_angle_alpha                107.395(2)
_cell_angle_beta                 100.184(2)
_cell_angle_gamma                106.684(2)
_cell_volume                     1548.27(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7012
_cell_measurement_temperature    173
_cell_measurement_theta_max      54.89
_cell_measurement_theta_min      6.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.2629
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15215
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.147
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3543
_reflns_number_total             7031
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         7031
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1568
_refine_ls_R_factor_gt           0.0838
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1409P)²+0.9087P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2123
_refine_ls_wR_factor_ref         0.3042
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F13B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F2B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(F3C) = Uanis(F3A)
Uanis(F3B) = Uanis(F3A)
Uanis(F4A) = Uanis(F4B)
3. Others
 Fixed Sof: F3A(0.85) F4A(0.85) F2A(0.75) F1A(0.85) Cl1(0.5) F11A(0.4)
 F12A(0.4) F13A(0.4) F11B(0.3) F13B(0.3) F12C(0.3) F12B(0.3) F13C(0.3)
 F11C(0.3) F1B(0.15) F4B(0.15) F3B(0.1) F3C(0.05) F2C(0.1) F2B(0.15) C1s(0.5)
 H1sa(0.5) H1sb(0.5) O2(0.25)
4.a Ternary CH refined with riding coordinates:
 C11(H11)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C12(H12a,H12b), C13(H13a,H13b), C1s(H1sa,H1sb)
4.c Aromatic/amide H refined with riding coordinates:
 C122(H122), C7(H7), C126(H126), C132(H132), C133(H133), C136(H136),
 C112(H112), C8(H8), C3(H3), C125(H125), C116(H116), C10(H10), C135(H135),
 C9(H9), C2(H2), C123(H123), C113(H113), C124(H124), C134(H134), C115(H115),
 C114(H114)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
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
P1 P 0.82940(12) 0.47164(9) 0.25564(8) 0.0447(3) Uani 1 1 d . . . . .
N1 N 0.6782(4) 0.1703(3) -0.0360(2) 0.0437(8) Uani 1 1 d . . . . .
C121 C 0.9023(4) 0.3695(4) 0.2925(3) 0.0435(10) Uani 1 1 d . . . . .
C4 C 0.7363(5) 0.3954(4) 0.1303(3) 0.0431(9) Uani 1 1 d . . . . .
C111 C 0.9857(5) 0.6111(4) 0.2828(3) 0.0474(10) Uani 1 1 d . . . . .
C122 C 1.0102(5) 0.3319(4) 0.2512(3) 0.0480(10) Uani 1 1 d . . . . .
H122 H 1.0469 0.3635 0.2082 0.058 Uiso 1 1 calc R . . . .
C5 C 0.6003(5) 0.2736(3) 0.1001(3) 0.0438(10) Uani 1 1 d . . . . .
H5A H 0.5730 0.2618 0.1556 0.053 Uiso 1 1 calc R . . . .
H5B H 0.5076 0.2714 0.0574 0.053 Uiso 1 1 calc R . . . .
C6 C 0.6562(5) 0.1777(4) 0.0511(3) 0.0415(9) Uani 1 1 d . . . . .
C7 C 0.6944(5) 0.1007(4) 0.0910(3) 0.0489(10) Uani 1 1 d . . . . .
H7 H 0.6816 0.1055 0.1507 0.059 Uiso 1 1 calc R . . . .
C131 C 0.6905(5) 0.5065(4) 0.3147(3) 0.0471(10) Uani 1 1 d . . . . .
C126 C 0.8446(5) 0.3210(4) 0.3568(3) 0.0532(11) Uani 1 1 d . . . . .
H126 H 0.7730 0.3458 0.3855 0.064 Uiso 1 1 calc R . . . .
C132 C 0.5344(5) 0.4792(4) 0.2666(3) 0.0526(11) Uani 1 1 d . . . . .
H132 H 0.4969 0.4371 0.2010 0.063 Uiso 1 1 calc R . . . .
C133 C 0.4347(5) 0.5152(4) 0.3173(4) 0.0587(13) Uani 1 1 d . . . . .
H133 H 0.3303 0.4976 0.2851 0.070 Uiso 1 1 calc R . . . .
C136 C 0.7428(5) 0.5688(4) 0.4135(4) 0.0601(13) Uani 1 1 d . . . . .
H136 H 0.8465 0.5862 0.4466 0.072 Uiso 1 1 calc R . . . .
C1 C 0.6424(5) 0.2498(4) -0.0829(3) 0.0517(11) Uani 1 1 d . . . . .
C112 C 1.1283(5) 0.6404(4) 0.3512(4) 0.0546(12) Uani 1 1 d . . . . .
H112 H 1.1454 0.5842 0.3760 0.066 Uiso 1 1 calc R . . . .
C8 C 0.7514(5) 0.0163(4) 0.0439(4) 0.0553(12) Uani 1 1 d . . . . .
H8 H 0.7755 -0.0361 0.0710 0.066 Uiso 1 1 calc R . . . .
C3 C 0.7825(5) 0.4333(4) 0.0641(3) 0.0515(11) Uani 1 1 d . . . . .
H3 H 0.8689 0.5044 0.0833 0.062 Uiso 1 1 calc R . . . .
C125 C 0.8983(6) 0.2343(5) 0.3761(4) 0.0633(13) Uani 1 1 d . . . . .
H125 H 0.8599 0.1993 0.4170 0.076 Uiso 1 1 calc R . . . .
C116 C 0.9590(6) 0.6958(4) 0.2481(4) 0.0602(13) Uani 1 1 d . . . . .
H116 H 0.8629 0.6770 0.2046 0.072 Uiso 1 1 calc R . . . .
C10 C 0.7353(5) 0.0889(4) -0.0826(3) 0.0522(11) Uani 1 1 d . . . . .
H10 H 0.7499 0.0858 -0.1416 0.063 Uiso 1 1 calc R . . . .
C135 C 0.6435(6) 0.6046(5) 0.4619(4) 0.0714(15) Uani 1 1 d . . . . .
H135 H 0.6808 0.6482 0.5273 0.086 Uiso 1 1 calc R . . . .
C9 C 0.7719(6) 0.0107(4) -0.0438(4) 0.0622(13) Uani 1 1 d . . . . .
H9 H 0.8103 -0.0454 -0.0765 0.075 Uiso 1 1 calc R . . . .
C2 C 0.7036(5) 0.3685(4) -0.0365(4) 0.0561(12) Uani 1 1 d . . . . .
H2 H 0.6946 0.4151 -0.0730 0.067 Uiso 1 1 calc R . . . .
C123 C 1.0632(5) 0.2487(4) 0.2733(4) 0.0585(12) Uani 1 1 d . . . . .
H123 H 1.1370 0.2250 0.2463 0.070 Uiso 1 1 calc R . . . .
C113 C 1.2435(6) 0.7544(5) 0.3815(5) 0.0722(16) Uani 1 1 d . . . . .
H113 H 1.3389 0.7745 0.4261 0.087 Uiso 1 1 calc R . . . .
C124 C 1.0064(6) 0.2003(5) 0.3357(4) 0.0643(14) Uani 1 1 d . . . . .
H124 H 1.0422 0.1437 0.3505 0.077 Uiso 1 1 calc R . . . .
C134 C 0.4883(6) 0.5761(5) 0.4140(4) 0.0634(13) Uani 1 1 d . . . . .
H134 H 0.4200 0.5983 0.4473 0.076 Uiso 1 1 calc R . . . .
C115 C 1.0749(6) 0.8090(4) 0.2777(4) 0.0698(15) Uani 1 1 d . . . . .
H115 H 1.0581 0.8650 0.2526 0.084 Uiso 1 1 calc R . . . .
C12 C 0.3632(7) 0.1511(8) -0.2008(5) 0.110(3) Uani 1 1 d . . . . .
H12A H 0.2961 0.0744 -0.2508 0.132 Uiso 1 1 calc R . . . .
H12B H 0.3239 0.1747 -0.1463 0.132 Uiso 1 1 calc R . . . .
C114 C 1.2161(6) 0.8379(5) 0.3450(5) 0.0788(17) Uani 1 1 d . . . . .
H114 H 1.2931 0.9143 0.3658 0.095 Uiso 1 1 calc R . . . .
C11 C 0.5396(6) 0.1865(5) -0.1832(4) 0.0702(14) Uani 1 1 d . . . . .
H11 H 0.5744 0.1294 -0.2254 0.084 Uiso 1 1 calc R . . . .
C13 C 0.4538(8) 0.2479(8) -0.2296(6) 0.107(2) Uani 1 1 d . . . . .
H13A H 0.4408 0.2300 -0.2971 0.129 Uiso 1 1 calc R . . . .
H13B H 0.4685 0.3303 -0.1927 0.129 Uiso 1 1 calc R . . . .
F3A F 1.3094(7) 0.3640(6) 0.0077(5) 0.0919(18) Uani 0.85 1 d . . . A 1
F4A F 1.2023(6) 0.2544(4) 0.0897(3) 0.0922(14) Uani 0.85 1 d . . . A 1
F2A F 1.0618(8) 0.3482(7) 0.0214(7) 0.0934(19) Uani 0.75 1 d . . . A 1
F1A F 1.1031(6) 0.1907(4) -0.0665(3) 0.1017(14) Uani 0.85 1 d . . . A 1
B1 B 1.1681(7) 0.2963(6) 0.0179(4) 0.0586(14) Uani 1 1 d . . . . .
F3AA F 0.2793(3) 0.0793(3) 0.2929(2) 0.0674(8) Uani 1 1 d . . . . .
Cl1 Cl 0.6769(5) -0.0254(3) 0.4370(2) 0.0944(10) Uani 0.5 1 d . . . B 1
B2 B 0.4405(6) 0.1451(5) 0.3211(4) 0.0501(12) Uani 1 1 d . . . . .
Cl2 Cl 1.0000 0.0000 0.5000 0.219(3) Uani 1 2 d S T P B 1
F11A F 0.4941(19) 0.1452(14) 0.2455(11) 0.055(5) Uani 0.4 1 d . . . C 1
F12A F 0.4959(15) 0.2593(13) 0.3887(10) 0.063(4) Uani 0.4 1 d . . . C 1
F13A F 0.520(2) 0.0816(15) 0.3671(14) 0.073(4) Uani 0.4 1 d . . . C 1
F11B F 0.507(3) 0.113(3) 0.252(2) 0.088(11) Uani 0.3 1 d . . . C 3
F13B F 0.512(4) 0.122(2) 0.394(2) 0.091(8) Uani 0.3 1 d . U . C 3
F12C F 0.4451(15) 0.2276(19) 0.2746(17) 0.084(4) Uani 0.3 1 d . . . C 2
F12B F 0.454(2) 0.2636(13) 0.3457(19) 0.076(6) Uani 0.3 1 d . . . C 3
F13C F 0.494(2) 0.191(3) 0.4154(8) 0.096(6) Uani 0.3 1 d . . . C 2
F11C F 0.5203(19) 0.0713(15) 0.2777(14) 0.069(5) Uani 0.3 1 d . . . C 2
F1B F 1.051(3) 0.284(3) -0.049(2) 0.091(8) Uani 0.15 1 d . . . A 2
F4B F 1.122(4) 0.209(3) 0.046(2) 0.0922(14) Uani 0.15 1 d . . . A 2
F3B F 1.291(8) 0.371(7) 0.043(5) 0.0919(18) Uani 0.1 1 d . . . A 2
F3C F 1.257(8) 0.273(7) -0.046(7) 0.0919(18) Uani 0.05 1 d . . . A 3
F2C F 1.217(5) 0.406(3) 0.108(2) 0.076(13) Uani 0.1 1 d . . . A 3
F2B F 1.137(4) 0.404(3) 0.083(2) 0.064(7) Uani 0.15 1 d . U . A 2
C1S C 0.7946(17) -0.0901(11) 0.4873(8) 0.087(4) Uani 0.5 1 d . . . B 1
H1SA H 0.7674 -0.1732 0.4464 0.104 Uiso 0.5 1 calc R . . B 1
H1SB H 0.7810 -0.0877 0.5491 0.104 Uiso 0.5 1 calc R . . B 1
O2 O 0.8776(19) -0.1400(16) 0.4430(12) 0.076(4) Uani 0.25 1 d . . . D 2


_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
P1 C121 1.786(4) . ?
P1 C4 1.788(4) . ?
P1 C111 1.788(4) . ?
P1 C131 1.775(4) . ?
N1 C6 1.367(5) . ?
N1 C1 1.464(6) . ?
N1 C10 1.351(5) . ?
C121 C122 1.389(6) . ?
C121 C126 1.407(6) . ?
C4 C5 1.543(5) . ?
C4 C3 1.328(6) . ?
C111 C112 1.404(6) . ?
C111 C116 1.380(6) . ?
C122 C123 1.370(6) . ?
C5 C6 1.489(5) . ?
C6 C7 1.377(6) . ?
C7 C8 1.381(6) . ?
C131 C132 1.388(6) . ?
C131 C136 1.398(6) . ?
C126 C125 1.398(7) . ?
C132 C133 1.392(6) . ?
C133 C134 1.370(7) . ?
C136 C135 1.367(6) . ?
C1 C2 1.330(6) . ?
C1 C11 1.490(7) . ?
C112 C113 1.391(6) . ?
C8 C9 1.375(7) . ?
C3 C2 1.444(7) . ?
C125 C124 1.365(7) . ?
C116 C115 1.386(7) . ?
C10 C9 1.374(7) . ?
C135 C134 1.378(7) . ?
C123 C124 1.377(7) . ?
C113 C114 1.383(8) . ?
C115 C114 1.388(8) . ?
C12 C11 1.509(8) . ?
C12 C13 1.492(10) . ?
C11 C13 1.482(8) . ?
F3A B1 1.399(8) . ?
F4A B1 1.380(7) . ?
F2A B1 1.322(7) . ?
F1A B1 1.423(7) . ?
B1 F1B 1.29(2) . ?
B1 F4B 1.29(3) . ?
B1 F3B 1.15(7) . ?
B1 F3C 1.40(7) . ?
B1 F2C 1.52(3) . ?
B1 F2B 1.55(3) . ?
F3AA B2 1.391(6) . ?
Cl1 C1S 1.734(13) . ?
B2 F11A 1.340(13) . ?
B2 F12A 1.371(13) . ?
B2 F13A 1.47(2) . ?
B2 F11B 1.33(3) . ?
B2 F13B 1.34(3) . ?
B2 F12C 1.413(12) . ?
B2 F12B 1.374(16) . ?
B2 F13C 1.324(13) . ?
B2 F11C 1.425(15) . ?
Cl2 C1S 1.847(15) . ?
Cl2 C1S 1.847(15) 2_756 ?
F3B F2B 1.75(6) . ?

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
C121 P1 C4 105.27(19) . . ?
C121 P1 C111 111.14(19) . . ?
C4 P1 C111 112.1(2) . . ?
C131 P1 C121 111.5(2) . . ?
C131 P1 C4 110.09(19) . . ?
C131 P1 C111 106.77(19) . . ?
C6 N1 C1 122.0(3) . . ?
C10 N1 C6 121.1(4) . . ?
C10 N1 C1 116.9(4) . . ?
C122 C121 P1 118.4(3) . . ?
C122 C121 C126 120.1(4) . . ?
C126 C121 P1 121.4(3) . . ?
C5 C4 P1 115.7(3) . . ?
C3 C4 P1 124.5(3) . . ?
C3 C4 C5 119.7(4) . . ?
C112 C111 P1 118.8(3) . . ?
C116 C111 P1 120.4(3) . . ?
C116 C111 C112 120.1(4) . . ?
C123 C122 C121 120.6(5) . . ?
C6 C5 C4 107.3(3) . . ?
N1 C6 C5 118.0(4) . . ?
N1 C6 C7 118.5(4) . . ?
C7 C6 C5 123.4(4) . . ?
C6 C7 C8 121.0(4) . . ?
C132 C131 P1 122.8(4) . . ?
C132 C131 C136 118.8(4) . . ?
C136 C131 P1 118.3(3) . . ?
C125 C126 C121 117.8(4) . . ?
C131 C132 C133 119.5(4) . . ?
C134 C133 C132 120.8(4) . . ?
C135 C136 C131 120.9(4) . . ?
N1 C1 C11 114.6(4) . . ?
C2 C1 N1 120.0(4) . . ?
C2 C1 C11 125.4(4) . . ?
C113 C112 C111 119.3(4) . . ?
C9 C8 C7 119.1(4) . . ?
C4 C3 C2 122.5(4) . . ?
C124 C125 C126 120.9(5) . . ?
C111 C116 C115 120.3(5) . . ?
N1 C10 C9 120.8(4) . . ?
C136 C135 C134 120.1(5) . . ?
C10 C9 C8 119.4(4) . . ?
C1 C2 C3 127.5(4) . . ?
C122 C123 C124 119.6(5) . . ?
C114 C113 C112 119.9(5) . . ?
C125 C124 C123 121.0(5) . . ?
C133 C134 C135 120.0(4) . . ?
C116 C115 C114 119.5(5) . . ?
C13 C12 C11 59.2(4) . . ?
C113 C114 C115 120.7(5) . . ?
C1 C11 C12 118.2(5) . . ?
C13 C11 C1 120.5(6) . . ?
C13 C11 C12 59.8(4) . . ?
C11 C13 C12 61.0(4) . . ?
F3A B1 F1A 104.8(5) . . ?
F4A B1 F3A 109.1(5) . . ?
F4A B1 F1A 104.0(5) . . ?
F2A B1 F3A 114.5(6) . . ?
F2A B1 F4A 116.4(6) . . ?
F2A B1 F1A 106.8(6) . . ?
F1B B1 F2B 87.6(18) . . ?
F4B B1 F1B 107.2(19) . . ?
F4B B1 F2B 107.0(16) . . ?
F3B B1 F1B 124(4) . . ?
F3B B1 F4B 129(4) . . ?
F3B B1 F2B 79(3) . . ?
F3C B1 F2C 127(4) . . ?
F3AA B2 F13A 107.2(8) . . ?
F3AA B2 F12C 101.0(7) . . ?
F3AA B2 F11C 109.8(8) . . ?
F11A B2 F3AA 111.0(9) . . ?
F11A B2 F12A 110.5(10) . . ?
F11A B2 F13A 105.6(11) . . ?
F12A B2 F3AA 118.1(7) . . ?
F12A B2 F13A 103.2(10) . . ?
F11B B2 F3AA 112.1(13) . . ?
F11B B2 F13B 106.1(18) . . ?
F11B B2 F12B 111.2(16) . . ?
F13B B2 F3AA 109.2(14) . . ?
F13B B2 F12B 112.8(14) . . ?
F12C B2 F11C 105.6(12) . . ?
F12B B2 F3AA 105.6(8) . . ?
F13C B2 F3AA 109.6(10) . . ?
F13C B2 F12C 117.1(14) . . ?
F13C B2 F11C 112.9(11) . . ?
C1S Cl2 C1S 180.0 2_756 . ?
B1 F3B F2B 60(3) . . ?
B1 F2B F3B 40(2) . . ?
Cl1 C1S Cl2 106.0(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1548363'
_audit_update_record             
;
2017-05-07 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
_audit_creation_date             2017-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C62 H54 Cl3 N2 P2 Ru2, 3(B F4), C2 H4 Cl2, 0.5(C H4 O), 1.5(O)'
_chemical_formula_sum            'C64.50 H60 B3 Cl5 F12 N2 O2 P2 Ru2'
_chemical_formula_weight         1596.90
_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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9016(3)
_cell_length_b                   15.3374(4)
_cell_length_c                   17.6017(5)
_cell_angle_alpha                84.684(2)
_cell_angle_beta                 67.829(2)
_cell_angle_gamma                74.648(2)
_cell_volume                     3351.33(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13983
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      29.2970
_cell_measurement_theta_min      3.8340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1606
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26045
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.305
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9943
_reflns_number_total             11764
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.908
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         11764
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0729P)²+6.3494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1363
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O3-C0AA
 1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O3(0.5) H3B(0.5) C0AA(0.5) H0AA(0.5) H0AB(0.5) H0AC(0.5) O1(0.5)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C5A(H5A), C11A(H11A), C3A(H3A), C2A(H2A), C11(H11), C5(H5), C3(H3)
5.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C12(H12A,H12B), C12A(H12C,H12D), C13A(H13C,H13D), C2S(H2SA,
 H2SB), C1S(H1SA,H1SB)
5.c Aromatic/amide H refined with riding coordinates:
 C222(H222), C216(H216), C215(H215), C112(H112), C236(H236), C135(H135),
 C122(H122), C8A(H8A), C232(H232), C126(H126), C226(H226), C7A(H7A), C10(H10),
 C214(H214), C136(H136), C9(H9), C225(H225), C125(H125), C123(H123), C212(H212),
  C8(H8), C10A(H10A), C213(H213), C7(H7), C235(H235), C9A(H9A), C224(H224),
 C223(H223), C132(H132), C234(H234), C233(H233), C133(H133), C134(H134),
 C124(H124), C113(H113), C116(H116), C114(H114), C115(H115)
5.d Idealised Me refined as rotating group:
 C0AA(H0AA,H0AB,H0AC)
5.e Idealised tetrahedral OH refined as rotating group:
 O3(H3B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
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
Ru1 Ru -0.23990(2) 0.12380(2) 0.50021(2) 0.01408(10) Uani 1 1 d . . . . .
Ru2 Ru -0.12924(2) 0.23534(2) 0.33211(2) 0.01313(10) Uani 1 1 d . . . . .
Cl3 Cl -0.05283(7) 0.14463(7) 0.43134(6) 0.0185(2) Uani 1 1 d . . . . .
Cl1 Cl -0.27954(8) 0.28474(7) 0.46085(6) 0.0199(2) Uani 1 1 d . . . . .
Cl2 Cl -0.21350(8) 0.10908(7) 0.35623(6) 0.0183(2) Uani 1 1 d . . . . .
P2 P -0.06150(8) 0.14056(7) 0.13064(6) 0.0155(2) Uani 1 1 d . . . . .
P1 P -0.40064(8) 0.24121(7) 0.69287(6) 0.0187(2) Uani 1 1 d . . . . .
F4 F -0.1228(2) -0.17167(18) 0.28088(16) 0.0337(6) Uani 1 1 d . . . . .
F3 F -0.1210(2) -0.32003(17) 0.31001(17) 0.0329(6) Uani 1 1 d . . . . .
F2 F -0.2704(2) -0.20981(19) 0.37690(17) 0.0359(7) Uani 1 1 d . . . . .
F1 F -0.2261(2) -0.23768(18) 0.24181(17) 0.0369(7) Uani 1 1 d . . . . .
N1 N -0.3471(3) -0.0310(2) 0.5506(2) 0.0206(8) Uani 1 1 d . . . . .
C211 C 0.0545(3) 0.0507(3) 0.1236(2) 0.0184(8) Uani 1 1 d . . . . .
C1 C -0.2364(3) -0.0163(3) 0.5143(2) 0.0177(8) Uani 1 1 d . . . . .
C2 C -0.1930(3) 0.0090(3) 0.5676(2) 0.0170(8) Uani 1 1 d . . . . .
H2 H -0.1146 -0.0160 0.5556 0.020 Uiso 1 1 calc R . . . .
C1A C -0.0915(3) 0.3643(3) 0.3139(2) 0.0181(8) Uani 1 1 d . . . . .
C5A C -0.1863(3) 0.2889(3) 0.2401(2) 0.0168(8) Uani 1 1 d . . . . .
H5A H -0.2491 0.2686 0.2402 0.020 Uiso 1 1 calc R . . . .
C111 C -0.4834(3) 0.2029(3) 0.7888(3) 0.0225(9) Uani 1 1 d . . . . .
C222 C -0.2697(3) 0.1584(3) 0.1432(3) 0.0229(9) Uani 1 1 d . . . . .
H222 H -0.2691 0.2191 0.1269 0.027 Uiso 1 1 calc R . . . .
C216 C 0.0550(3) -0.0058(3) 0.1904(3) 0.0213(9) Uani 1 1 d . . . . .
H216 H -0.0053 0.0041 0.2404 0.026 Uiso 1 1 calc R . . . .
C231 C -0.0402(3) 0.2051(3) 0.0379(2) 0.0191(9) Uani 1 1 d . . . . .
C13 C -0.0490(3) -0.1020(3) 0.4102(3) 0.0210(9) Uani 1 1 d . . . . .
H13A H -0.0124 -0.1122 0.3502 0.025 Uiso 1 1 calc R . . . .
H13B H -0.0137 -0.0716 0.4354 0.025 Uiso 1 1 calc R . . . .
C215 C 0.1446(4) -0.0766(3) 0.1832(3) 0.0250(10) Uani 1 1 d . . . . .
H215 H 0.1450 -0.1161 0.2280 0.030 Uiso 1 1 calc R . . . .
C131 C -0.2977(3) 0.2783(3) 0.7095(3) 0.0220(9) Uani 1 1 d . . . . .
C112 C -0.4495(4) 0.1174(3) 0.8178(3) 0.0252(10) Uani 1 1 d . . . . .
H112 H -0.3862 0.0764 0.7842 0.030 Uiso 1 1 calc R . . . .
N2 N -0.1404(3) 0.4222(2) 0.2574(2) 0.0185(7) Uani 1 1 d . . . . .
C11A C -0.1040(4) 0.4189(3) 0.3849(3) 0.0229(9) Uani 1 1 d . . . . .
H11A H -0.1791 0.4533 0.4163 0.027 Uiso 1 1 calc R . . . .
C236 C -0.0602(3) 0.1768(3) -0.0270(3) 0.0238(9) Uani 1 1 d . . . . .
H236 H -0.0813 0.1219 -0.0231 0.029 Uiso 1 1 calc R . . . .
C135 C -0.1310(4) 0.3223(3) 0.6593(3) 0.0285(10) Uani 1 1 d . . . . .
H135 H -0.0667 0.3272 0.6157 0.034 Uiso 1 1 calc R . . . .
C122 C -0.5735(3) 0.3250(3) 0.6472(3) 0.0247(10) Uani 1 1 d . . . . .
H122 H -0.5953 0.2702 0.6622 0.030 Uiso 1 1 calc R . . . .
C121 C -0.4807(3) 0.3344(3) 0.6560(2) 0.0206(9) Uani 1 1 d . . . . .
C8A C -0.2274(4) 0.5226(3) 0.1512(3) 0.0282(10) Uani 1 1 d . . . . .
H8A H -0.2562 0.5570 0.1136 0.034 Uiso 1 1 calc R . . . .
C221 C -0.1778(3) 0.0985(3) 0.1502(2) 0.0178(8) Uani 1 1 d . . . . .
C232 C -0.0080(3) 0.2855(3) 0.0313(3) 0.0226(9) Uani 1 1 d . . . . .
H232 H 0.0085 0.3037 0.0741 0.027 Uiso 1 1 calc R . . . .
C126 C -0.4504(4) 0.4154(3) 0.6356(3) 0.0250(10) Uani 1 1 d . . . . .
H126 H -0.3876 0.4220 0.6418 0.030 Uiso 1 1 calc R . . . .
C226 C -0.1778(4) 0.0086(3) 0.1704(2) 0.0228(9) Uani 1 1 d . . . . .
H226 H -0.1156 -0.0328 0.1744 0.027 Uiso 1 1 calc R . . . .
C3A C 0.0101(3) 0.2306(3) 0.2204(2) 0.0167(8) Uani 1 1 d . . . . .
H3A H 0.0698 0.1745 0.2108 0.020 Uiso 1 1 calc R . . . .
C7A C -0.2349(3) 0.4344(3) 0.1684(3) 0.0236(9) Uani 1 1 d . . . . .
H7A H -0.2706 0.4081 0.1435 0.028 Uiso 1 1 calc R . . . .
C2A C 0.0029(3) 0.2946(3) 0.2772(3) 0.0200(9) Uani 1 1 d . . . . .
H2A H 0.0592 0.2813 0.3020 0.024 Uiso 1 1 calc R . . . .
C11 C -0.1699(3) -0.0807(3) 0.4450(3) 0.0194(9) Uani 1 1 d . . . . .
H11 H -0.2033 -0.0816 0.4038 0.023 Uiso 1 1 calc R . . . .
C6 C -0.4294(3) 0.0421(3) 0.5780(2) 0.0208(9) Uani 1 1 d . . . . .
C10 C -0.3623(4) -0.1157(3) 0.5553(3) 0.0282(10) Uani 1 1 d . . . . .
H10 H -0.3023 -0.1662 0.5366 0.034 Uiso 1 1 calc R . . . .
C214 C 0.2333(3) -0.0892(3) 0.1105(3) 0.0258(10) Uani 1 1 d . . . . .
H214 H 0.2940 -0.1381 0.1057 0.031 Uiso 1 1 calc R . . . .
C136 C -0.2036(3) 0.2864(3) 0.6441(3) 0.0248(10) Uani 1 1 d . . . . .
H136 H -0.1899 0.2675 0.5903 0.030 Uiso 1 1 calc R . . . .
C9 C -0.4643(4) -0.1285(4) 0.5869(3) 0.0371(12) Uani 1 1 d . . . . .
H9 H -0.4756 -0.1873 0.5898 0.044 Uiso 1 1 calc R . . . .
C225 C -0.2703(4) -0.0201(3) 0.1846(3) 0.0305(11) Uani 1 1 d . . . . .
H225 H -0.2702 -0.0818 0.1967 0.037 Uiso 1 1 calc R . . . .
C12 C -0.1034(3) -0.1725(3) 0.4599(3) 0.0231(9) Uani 1 1 d . . . . .
H12A H -0.1019 -0.1850 0.5157 0.028 Uiso 1 1 calc R . . . .
H12B H -0.1005 -0.2256 0.4304 0.028 Uiso 1 1 calc R . . . .
C6A C -0.1905(3) 0.3843(3) 0.2218(2) 0.0178(8) Uani 1 1 d . . . . .
C125 C -0.5108(4) 0.4858(3) 0.6065(3) 0.0313(11) Uani 1 1 d . . . . .
H125 H -0.4905 0.5414 0.5932 0.038 Uiso 1 1 calc R . . . .
C5 C -0.4001(3) 0.1285(3) 0.5709(2) 0.0191(9) Uani 1 1 d . . . . .
H5 H -0.4534 0.1824 0.5617 0.023 Uiso 1 1 calc R . . . .
C123 C -0.6327(3) 0.3956(3) 0.6168(3) 0.0278(10) Uani 1 1 d . . . . .
H123 H -0.6949 0.3891 0.6097 0.033 Uiso 1 1 calc R . . . .
C212 C 0.1453(3) 0.0385(3) 0.0505(3) 0.0218(9) Uani 1 1 d . . . . .
H212 H 0.1456 0.0777 0.0055 0.026 Uiso 1 1 calc R . . . .
C4 C -0.3450(3) 0.1449(3) 0.6235(2) 0.0188(8) Uani 1 1 d . . . . .
C8 C -0.5504(4) -0.0536(4) 0.6146(3) 0.0348(12) Uani 1 1 d . . . . .
H8 H -0.6215 -0.0610 0.6363 0.042 Uiso 1 1 calc R . . . .
C10A C -0.1328(4) 0.5090(3) 0.2415(3) 0.0245(9) Uani 1 1 d . . . . .
H10A H -0.0964 0.5342 0.2664 0.029 Uiso 1 1 calc R . . . .
C213 C 0.2347(3) -0.0316(3) 0.0450(3) 0.0267(10) Uani 1 1 d . . . . .
H213 H 0.2968 -0.0400 -0.0039 0.032 Uiso 1 1 calc R . . . .
C7 C -0.5336(3) 0.0313(3) 0.6107(3) 0.0278(10) Uani 1 1 d . . . . .
H7 H -0.5927 0.0823 0.6301 0.033 Uiso 1 1 calc R . . . .
C4A C -0.0815(3) 0.2239(3) 0.2049(2) 0.0153(8) Uani 1 1 d . . . . .
C235 C -0.0491(4) 0.2287(4) -0.0966(3) 0.0344(12) Uani 1 1 d . . . . .
H235 H -0.0610 0.2091 -0.1412 0.041 Uiso 1 1 calc R . . . .
C9A C -0.1772(4) 0.5600(3) 0.1899(3) 0.0271(10) Uani 1 1 d . . . . .
H9A H -0.1738 0.6213 0.1803 0.032 Uiso 1 1 calc R . . . .
C3 C -0.2480(3) 0.0834(3) 0.6234(2) 0.0168(8) Uani 1 1 d . . . . .
H3 H -0.2030 0.1076 0.6449 0.020 Uiso 1 1 calc R . . . .
C224 C -0.3622(4) 0.0404(4) 0.1813(3) 0.0342(12) Uani 1 1 d . . . . .
H224 H -0.4259 0.0209 0.1938 0.041 Uiso 1 1 calc R . . . .
C223 C -0.3611(4) 0.1286(4) 0.1600(3) 0.0300(11) Uani 1 1 d . . . . .
H223 H -0.4240 0.1697 0.1567 0.036 Uiso 1 1 calc R . . . .
C132 C -0.3170(4) 0.3063(3) 0.7883(3) 0.0286(10) Uani 1 1 d . . . . .
H132 H -0.3802 0.3002 0.8326 0.034 Uiso 1 1 calc R . . . .
C234 C -0.0205(4) 0.3098(4) -0.1012(3) 0.0353(12) Uani 1 1 d . . . . .
H234 H -0.0148 0.3462 -0.1486 0.042 Uiso 1 1 calc R . . . .
C233 C -0.0003(4) 0.3382(3) -0.0380(3) 0.0309(11) Uani 1 1 d . . . . .
H233 H 0.0189 0.3939 -0.0419 0.037 Uiso 1 1 calc R . . . .
C12A C -0.0176(4) 0.4653(3) 0.3794(3) 0.0305(10) Uani 1 1 d . . . . .
H12C H 0.0478 0.4557 0.3289 0.037 Uiso 1 1 calc R . . . .
H12D H -0.0408 0.5260 0.4048 0.037 Uiso 1 1 calc R . . . .
C133 C -0.2438(4) 0.3429(4) 0.8015(3) 0.0382(12) Uani 1 1 d . . . . .
H133 H -0.2572 0.3626 0.8550 0.046 Uiso 1 1 calc R . . . .
C134 C -0.1514(4) 0.3510(3) 0.7376(3) 0.0338(11) Uani 1 1 d . . . . .
H134 H -0.1015 0.3763 0.7472 0.041 Uiso 1 1 calc R . . . .
C13A C -0.0354(4) 0.3862(3) 0.4353(3) 0.0314(11) Uani 1 1 d . . . . .
H13C H 0.0193 0.3280 0.4192 0.038 Uiso 1 1 calc R . . . .
H13D H -0.0692 0.3983 0.4951 0.038 Uiso 1 1 calc R . . . .
C124 C -0.6020(4) 0.4760(3) 0.5965(3) 0.0324(11) Uani 1 1 d . . . . .
H124 H -0.6432 0.5247 0.5756 0.039 Uiso 1 1 calc R . . . .
C113 C -0.5081(4) 0.0917(3) 0.8959(3) 0.0318(11) Uani 1 1 d . . . . .
H113 H -0.4848 0.0333 0.9157 0.038 Uiso 1 1 calc R . . . .
B1 B -0.1844(4) -0.2347(3) 0.3022(3) 0.0259(11) Uani 1 1 d . . . . .
C116 C -0.5780(4) 0.2613(4) 0.8381(3) 0.0445(14) Uani 1 1 d . . . . .
H116 H -0.6035 0.3189 0.8180 0.053 Uiso 1 1 calc R . . . .
C114 C -0.6001(4) 0.1511(4) 0.9445(3) 0.0381(12) Uani 1 1 d . . . . .
H114 H -0.6398 0.1338 0.9981 0.046 Uiso 1 1 calc R . . . .
C115 C -0.6345(5) 0.2357(4) 0.9154(3) 0.0532(17) Uani 1 1 d . . . . .
H115 H -0.6978 0.2765 0.9493 0.064 Uiso 1 1 calc R . . . .
Cl1S Cl -0.50948(19) 0.6633(2) 0.7158(2) 0.1419(14) Uani 1 1 d . . . . .
F12 F -0.3672(2) -0.0720(2) 0.72105(19) 0.0434(7) Uani 1 1 d . . . . .
Cl2S Cl -0.2663(2) 0.6109(3) 0.5708(2) 0.1583(16) Uani 1 1 d . . . . .
F11 F -0.2361(3) -0.1983(3) 0.7077(4) 0.0935(17) Uani 1 1 d . . . . .
F8 F 0.0599(4) 0.4430(3) 0.0886(4) 0.1016(17) Uani 1 1 d . . . . .
F10 F -0.2345(4) -0.0752(3) 0.7638(4) 0.108(2) Uani 1 1 d . . . . .
F7 F 0.1271(5) 0.4672(4) 0.1734(3) 0.117(2) Uani 1 1 d . . . . .
F6 F 0.1857(4) 0.3338(3) 0.1038(3) 0.1059(17) Uani 1 1 d . . . . .
F5 F 0.2284(5) 0.4556(5) 0.0392(3) 0.130(2) Uani 1 1 d . . . . .
B3 B -0.2985(5) -0.1250(4) 0.7560(4) 0.0411(15) Uani 1 1 d . . . . .
B2 B 0.1558(6) 0.4273(5) 0.1025(4) 0.0523(19) Uani 1 1 d . . . . .
F9 F -0.3617(5) -0.1481(6) 0.8312(4) 0.163(3) Uani 1 1 d . . . . .
C2S C -0.2924(8) 0.6157(7) 0.6754(8) 0.128(5) Uani 1 1 d . . . . .
H2SA H -0.2969 0.5553 0.6995 0.153 Uiso 1 1 calc R . . . .
H2SB H -0.2322 0.6316 0.6833 0.153 Uiso 1 1 calc R . . . .
C1S C -0.3913(9) 0.6813(10) 0.7180(10) 0.165(6) Uani 1 1 d . . . . .
H1SA H -0.3845 0.7415 0.6942 0.198 Uiso 1 1 calc R . . . .
H1SB H -0.3990 0.6836 0.7761 0.198 Uiso 1 1 calc R . . . .
O3 O -0.4952(9) 0.5257(8) 0.8591(8) 0.092(4) Uani 0.5 1 d D U P . .
H3B H -0.4968 0.5146 0.8139 0.138 Uiso 0.5 1 calc GR . P . .
C0AA C -0.5411(11) 0.4745(11) 0.9136(10) 0.072(4) Uani 0.5 1 d D . P . .
H0AA H -0.5426 0.4216 0.8872 0.108 Uiso 0.5 1 calc GR . P . .
H0AB H -0.6146 0.5076 0.9451 0.108 Uiso 0.5 1 calc GR . P . .
H0AC H -0.5015 0.4547 0.9504 0.108 Uiso 0.5 1 calc GR . P . .
O0A O -0.5879(4) 0.7006(4) 0.9900(3) 0.0892(19) Uani 1 1 d . . . A 2
O1 O -0.4042(8) 0.7095(9) 0.9036(7) 0.088(4) Uani 0.5 1 d . . P B 1


_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 Cl3 2.5147(10) . ?
Ru1 Cl1 2.4754(10) . ?
Ru1 Cl2 2.4431(10) . ?
Ru1 C1 2.130(4) . ?
Ru1 C2 2.127(4) . ?
Ru1 C5 2.087(4) . ?
Ru1 C4 2.106(4) . ?
Ru1 C3 2.169(4) . ?
Ru2 Cl3 2.5065(9) . ?
Ru2 Cl1 2.4457(10) . ?
Ru2 Cl2 2.4446(10) . ?
Ru2 C1A 2.143(4) . ?
Ru2 C5A 2.075(4) . ?
Ru2 C3A 2.168(4) . ?
Ru2 C2A 2.124(4) . ?
Ru2 C4A 2.092(4) . ?
P2 C211 1.794(4) . ?
P2 C231 1.795(4) . ?
P2 C221 1.800(4) . ?
P2 C4A 1.808(4) . ?
P1 C111 1.797(4) . ?
P1 C131 1.799(4) . ?
P1 C121 1.799(4) . ?
P1 C4 1.813(4) . ?
F4 B1 1.392(6) . ?
F3 B1 1.399(6) . ?
F2 B1 1.404(6) . ?
F1 B1 1.398(6) . ?
N1 C1 1.497(5) . ?
N1 C6 1.342(6) . ?
N1 C10 1.361(6) . ?
C211 C216 1.395(6) . ?
C211 C212 1.406(6) . ?
C1 C2 1.419(6) . ?
C1 C11 1.486(6) . ?
C2 C3 1.425(6) . ?
C1A N2 1.505(5) . ?
C1A C11A 1.500(6) . ?
C1A C2A 1.423(6) . ?
C5A C6A 1.459(6) . ?
C5A C4A 1.472(5) . ?
C111 C112 1.390(6) . ?
C111 C116 1.394(6) . ?
C222 C221 1.403(6) . ?
C222 C223 1.382(6) . ?
C216 C215 1.392(6) . ?
C231 C236 1.403(6) . ?
C231 C232 1.400(6) . ?
C13 C11 1.509(6) . ?
C13 C12 1.505(6) . ?
C215 C214 1.387(6) . ?
C131 C136 1.405(6) . ?
C131 C132 1.396(6) . ?
C112 C113 1.390(6) . ?
N2 C6A 1.352(5) . ?
N2 C10A 1.359(6) . ?
C11A C12A 1.521(6) . ?
C11A C13A 1.499(6) . ?
C236 C235 1.378(6) . ?
C135 C136 1.384(6) . ?
C135 C134 1.388(7) . ?
C122 C121 1.400(6) . ?
C122 C123 1.375(6) . ?
C121 C126 1.389(6) . ?
C8A C7A 1.381(6) . ?
C8A C9A 1.387(7) . ?
C221 C226 1.392(6) . ?
C232 C233 1.384(6) . ?
C126 C125 1.369(6) . ?
C226 C225 1.395(6) . ?
C3A C2A 1.424(6) . ?
C3A C4A 1.429(6) . ?
C7A C6A 1.382(6) . ?
C11 C12 1.527(6) . ?
C6 C5 1.468(6) . ?
C6 C7 1.392(6) . ?
C10 C9 1.374(7) . ?
C214 C213 1.385(7) . ?
C9 C8 1.388(8) . ?
C225 C224 1.383(7) . ?
C125 C124 1.391(7) . ?
C5 C4 1.479(6) . ?
C123 C124 1.384(7) . ?
C212 C213 1.388(6) . ?
C4 C3 1.426(6) . ?
C8 C7 1.373(7) . ?
C10A C9A 1.362(6) . ?
C235 C234 1.390(7) . ?
C224 C223 1.374(7) . ?
C132 C133 1.383(7) . ?
C234 C233 1.377(7) . ?
C12A C13A 1.502(7) . ?
C133 C134 1.378(7) . ?
C113 C114 1.378(7) . ?
C116 C115 1.372(7) . ?
C114 C115 1.381(8) . ?
Cl1S C1S 1.751(11) . ?
F12 B3 1.376(6) . ?
Cl2S C2S 1.742(13) . ?
F11 B3 1.357(8) . ?
F8 B2 1.400(9) . ?
F10 B3 1.367(8) . ?
F7 B2 1.315(9) . ?
F6 B2 1.384(9) . ?
F5 B2 1.321(8) . ?
B3 F9 1.360(8) . ?
C2S C1S 1.447(14) . ?
O3 C0AA 1.267(14) . ?

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 79.61(3) . . ?
Cl2 Ru1 Cl3 79.44(3) . . ?
Cl2 Ru1 Cl1 79.18(3) . . ?
C1 Ru1 Cl3 110.40(11) . . ?
C1 Ru1 Cl1 162.47(11) . . ?
C1 Ru1 Cl2 88.36(11) . . ?
C1 Ru1 C3 70.98(15) . . ?
C2 Ru1 Cl3 93.90(11) . . ?
C2 Ru1 Cl1 157.92(11) . . ?
C2 Ru1 Cl2 120.67(11) . . ?
C2 Ru1 C1 38.94(15) . . ?
C2 Ru1 C3 38.74(15) . . ?
C5 Ru1 Cl3 168.80(12) . . ?
C5 Ru1 Cl1 93.54(12) . . ?
C5 Ru1 Cl2 108.16(11) . . ?
C5 Ru1 C1 78.55(16) . . ?
C5 Ru1 C2 89.20(15) . . ?
C5 Ru1 C4 41.31(15) . . ?
C5 Ru1 C3 72.81(15) . . ?
C4 Ru1 Cl3 129.95(11) . . ?
C4 Ru1 Cl1 95.43(11) . . ?
C4 Ru1 Cl2 149.08(11) . . ?
C4 Ru1 C1 88.91(16) . . ?
C4 Ru1 C2 72.47(15) . . ?
C4 Ru1 C3 38.93(15) . . ?
C3 Ru1 Cl3 103.19(10) . . ?
C3 Ru1 Cl1 121.94(11) . . ?
C3 Ru1 Cl2 158.88(11) . . ?
Cl1 Ru2 Cl3 80.34(3) . . ?
Cl2 Ru2 Cl3 79.57(3) . . ?
Cl2 Ru2 Cl1 79.74(3) . . ?
C1A Ru2 Cl3 109.73(11) . . ?
C1A Ru2 Cl1 92.40(11) . . ?
C1A Ru2 Cl2 166.82(11) . . ?
C1A Ru2 C3A 70.84(15) . . ?
C5A Ru2 Cl3 170.00(11) . . ?
C5A Ru2 Cl1 105.38(11) . . ?
C5A Ru2 Cl2 93.23(12) . . ?
C5A Ru2 C1A 78.57(15) . . ?
C5A Ru2 C3A 73.35(15) . . ?
C5A Ru2 C2A 89.76(16) . . ?
C5A Ru2 C4A 41.36(14) . . ?
C3A Ru2 Cl3 103.60(11) . . ?
C3A Ru2 Cl1 163.19(11) . . ?
C3A Ru2 Cl2 116.97(11) . . ?
C2A Ru2 Cl3 93.51(11) . . ?
C2A Ru2 Cl1 125.50(11) . . ?
C2A Ru2 Cl2 152.67(12) . . ?
C2A Ru2 C1A 38.97(16) . . ?
C2A Ru2 C3A 38.73(15) . . ?
C4A Ru2 Cl3 131.24(11) . . ?
C4A Ru2 Cl1 145.68(11) . . ?
C4A Ru2 Cl2 92.08(11) . . ?
C4A Ru2 C1A 88.52(15) . . ?
C4A Ru2 C3A 39.16(15) . . ?
C4A Ru2 C2A 72.57(15) . . ?
Ru2 Cl3 Ru1 82.99(3) . . ?
Ru2 Cl1 Ru1 85.07(3) . . ?
Ru1 Cl2 Ru2 85.79(3) . . ?
C211 P2 C231 111.49(19) . . ?
C211 P2 C221 111.79(19) . . ?
C211 P2 C4A 109.78(18) . . ?
C231 P2 C221 107.84(19) . . ?
C231 P2 C4A 102.07(18) . . ?
C221 P2 C4A 113.46(18) . . ?
C111 P1 C131 108.5(2) . . ?
C111 P1 C121 109.65(19) . . ?
C111 P1 C4 106.0(2) . . ?
C131 P1 C4 111.81(19) . . ?
C121 P1 C131 109.2(2) . . ?
C121 P1 C4 111.61(19) . . ?
C6 N1 C1 117.5(3) . . ?
C6 N1 C10 122.0(4) . . ?
C10 N1 C1 120.5(4) . . ?
C216 C211 P2 120.3(3) . . ?
C216 C211 C212 120.3(4) . . ?
C212 C211 P2 119.4(3) . . ?
N1 C1 Ru1 111.7(3) . . ?
C2 C1 Ru1 70.4(2) . . ?
C2 C1 N1 118.3(3) . . ?
C2 C1 C11 121.9(3) . . ?
C11 C1 Ru1 120.5(3) . . ?
C11 C1 N1 109.2(3) . . ?
C1 C2 Ru1 70.7(2) . . ?
C1 C2 C3 122.7(4) . . ?
C3 C2 Ru1 72.2(2) . . ?
N2 C1A Ru2 111.2(2) . . ?
C11A C1A Ru2 121.1(3) . . ?
C11A C1A N2 110.8(3) . . ?
C2A C1A Ru2 69.8(2) . . ?
C2A C1A N2 117.3(3) . . ?
C2A C1A C11A 121.1(4) . . ?
C6A C5A Ru2 116.2(3) . . ?
C6A C5A C4A 117.2(3) . . ?
C4A C5A Ru2 69.9(2) . . ?
C112 C111 P1 120.4(3) . . ?
C112 C111 C116 119.2(4) . . ?
C116 C111 P1 120.2(4) . . ?
C223 C222 C221 119.7(4) . . ?
C215 C216 C211 119.5(4) . . ?
C236 C231 P2 119.8(3) . . ?
C232 C231 P2 120.4(3) . . ?
C232 C231 C236 119.8(4) . . ?
C12 C13 C11 60.9(3) . . ?
C214 C215 C216 119.8(4) . . ?
C136 C131 P1 121.4(3) . . ?
C132 C131 P1 118.3(3) . . ?
C132 C131 C136 120.1(4) . . ?
C113 C112 C111 120.1(4) . . ?
C6A N2 C1A 117.6(3) . . ?
C6A N2 C10A 121.1(4) . . ?
C10A N2 C1A 121.3(3) . . ?
C1A C11A C12A 120.2(4) . . ?
C13A C11A C1A 121.0(4) . . ?
C13A C11A C12A 59.7(3) . . ?
C235 C236 C231 119.8(4) . . ?
C136 C135 C134 120.6(5) . . ?
C123 C122 C121 119.6(4) . . ?
C122 C121 P1 119.8(3) . . ?
C126 C121 P1 120.2(3) . . ?
C126 C121 C122 120.0(4) . . ?
C7A C8A C9A 118.9(4) . . ?
C222 C221 P2 118.5(3) . . ?
C226 C221 P2 121.8(3) . . ?
C226 C221 C222 119.7(4) . . ?
C233 C232 C231 119.7(4) . . ?
C125 C126 C121 120.0(4) . . ?
C221 C226 C225 119.1(4) . . ?
C2A C3A Ru2 69.0(2) . . ?
C2A C3A C4A 122.0(4) . . ?
C4A C3A Ru2 67.5(2) . . ?
C8A C7A C6A 120.0(4) . . ?
C1A C2A Ru2 71.2(2) . . ?
C1A C2A C3A 122.7(4) . . ?
C3A C2A Ru2 72.3(2) . . ?
C1 C11 C13 122.7(3) . . ?
C1 C11 C12 120.1(4) . . ?
C13 C11 C12 59.4(3) . . ?
N1 C6 C5 115.7(4) . . ?
N1 C6 C7 119.1(4) . . ?
C7 C6 C5 125.2(4) . . ?
N1 C10 C9 120.2(5) . . ?
C213 C214 C215 120.9(4) . . ?
C135 C136 C131 119.0(4) . . ?
C10 C9 C8 118.6(5) . . ?
C224 C225 C226 120.7(4) . . ?
C13 C12 C11 59.7(3) . . ?
N2 C6A C5A 115.2(3) . . ?
N2 C6A C7A 119.7(4) . . ?
C7A C6A C5A 125.0(4) . . ?
C126 C125 C124 120.1(4) . . ?
C6 C5 Ru1 114.9(3) . . ?
C6 C5 C4 118.7(3) . . ?
C4 C5 Ru1 70.1(2) . . ?
C122 C123 C124 120.2(4) . . ?
C213 C212 C211 119.3(4) . . ?
P1 C4 Ru1 133.9(2) . . ?
C5 C4 Ru1 68.6(2) . . ?
C5 C4 P1 121.4(3) . . ?
C3 C4 Ru1 72.9(2) . . ?
C3 C4 P1 117.8(3) . . ?
C3 C4 C5 120.8(4) . . ?
C7 C8 C9 120.5(4) . . ?
N2 C10A C9A 120.3(4) . . ?
C214 C213 C212 120.0(4) . . ?
C8 C7 C6 119.6(4) . . ?
P2 C4A Ru2 138.3(2) . . ?
C5A C4A Ru2 68.7(2) . . ?
C5A C4A P2 120.1(3) . . ?
C3A C4A Ru2 73.3(2) . . ?
C3A C4A P2 117.7(3) . . ?
C3A C4A C5A 121.9(3) . . ?
C236 C235 C234 119.7(4) . . ?
C10A C9A C8A 120.1(4) . . ?
C2 C3 Ru1 69.0(2) . . ?
C2 C3 C4 122.7(4) . . ?
C4 C3 Ru1 68.1(2) . . ?
C223 C224 C225 119.8(4) . . ?
C224 C223 C222 120.7(4) . . ?
C133 C132 C131 119.7(4) . . ?
C233 C234 C235 121.0(4) . . ?
C234 C233 C232 119.9(4) . . ?
C13A C12A C11A 59.5(3) . . ?
C134 C133 C132 120.4(4) . . ?
C133 C134 C135 120.1(4) . . ?
C11A C13A C12A 60.9(3) . . ?
C123 C124 C125 120.1(4) . . ?
C114 C113 C112 119.9(5) . . ?
F4 B1 F3 109.7(4) . . ?
F4 B1 F2 110.0(4) . . ?
F4 B1 F1 109.7(4) . . ?
F3 B1 F2 109.3(4) . . ?
F1 B1 F3 109.8(4) . . ?
F1 B1 F2 108.3(4) . . ?
C115 C116 C111 120.1(5) . . ?
C113 C114 C115 120.0(5) . . ?
C116 C115 C114 120.6(5) . . ?
F11 B3 F12 110.2(5) . . ?
F11 B3 F10 109.2(5) . . ?
F11 B3 F9 112.4(6) . . ?
F10 B3 F12 108.7(5) . . ?
F9 B3 F12 106.0(5) . . ?
F9 B3 F10 110.3(7) . . ?
F7 B2 F8 104.0(6) . . ?
F7 B2 F6 115.0(6) . . ?
F7 B2 F5 116.6(8) . . ?
F6 B2 F8 101.6(7) . . ?
F5 B2 F8 109.7(6) . . ?
F5 B2 F6 108.6(6) . . ?
C1S C2S Cl2S 112.1(10) . . ?
C2S C1S Cl1S 116.9(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1548362'
_audit_update_record             
;
2017-09-27 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
_audit_creation_date             2017-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C49 H42 Cl2 N P2 Ru, C2 H4 Cl2, B F4'
_chemical_formula_sum            'C51 H46 B Cl4 F4 N P2 Ru'
_chemical_formula_weight         1064.51
_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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2733(2)
_cell_length_b                   16.5521(3)
_cell_length_c                   27.6804(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.924(2)
_cell_angle_gamma                90
_cell_volume                     4649.93(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11555
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.9690
_cell_measurement_theta_min      3.6990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            26520
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         3.325
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6798
_reflns_number_total             8173
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+8.0759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0940
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C11(H11), C5(H5), C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C12(H12A,H12B), C2S(H2SA,H2SB), C1S(H1SA,H1SB)
2.c Aromatic/amide H refined with riding coordinates:
 C236(H236), C9(H9), C215(H215), C8(H8), C7(H7), C10(H10), C216(H216),
 C232(H232), C225(H225), C214(H214), C213(H213), C226(H226), C223(H223),
 C234(H234), C224(H224), C126(H126), C122(H122), C212(H212), C233(H233),
 C136(H136), C112(H112), C116(H116), C222(H222), C123(H123), C113(H113),
 C115(H115), C132(H132), C235(H235), C135(H135), C133(H133), C114(H114),
 C125(H125), C124(H124), C134(H134)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
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
Ru1 Ru 2.43399(2) 1.22346(2) 1.32553(2) 0.01177(8) Uani 1 1 d . . . . .
Cl1 Cl 2.27257(7) 1.32138(5) 1.34284(3) 0.01701(17) Uani 1 1 d . . . . .
Cl2 Cl 2.27462(8) 1.11382(5) 1.33057(3) 0.02336(19) Uani 1 1 d . . . . .
P1 P 2.49146(9) 1.23036(5) 1.41262(3) 0.01921(19) Uani 1 1 d . . . . .
P2 P 2.37662(7) 1.37603(5) 1.22754(3) 0.01225(17) Uani 1 1 d . . . . .
N1 N 2.7202(2) 1.20913(15) 1.31176(9) 0.0129(5) Uani 1 1 d . . . . .
C236 C 2.5554(3) 1.33907(19) 1.16456(11) 0.0168(7) Uani 1 1 d . . . . .
H236 H 2.5678 1.2897 1.1807 0.020 Uiso 1 1 calc R . . . .
C9 C 2.9503(3) 1.2301(2) 1.31700(12) 0.0204(7) Uani 1 1 d . . . . .
H9 H 3.0352 1.2093 1.3196 0.024 Uiso 1 1 calc R . . . .
C215 C 2.0090(3) 1.2801(2) 1.19621(13) 0.0213(7) Uani 1 1 d . . . . .
H215 H 1.9460 1.2586 1.2133 0.026 Uiso 1 1 calc R . . . .
C8 C 2.9296(3) 1.3128(2) 1.31679(12) 0.0215(7) Uani 1 1 d . . . . .
H8 H 3.0008 1.3482 1.3201 0.026 Uiso 1 1 calc R . . . .
C6 C 2.6979(3) 1.28968(18) 1.30982(11) 0.0136(6) Uani 1 1 d . . . . .
C4 C 2.4649(3) 1.29664(18) 1.26476(11) 0.0126(6) Uani 1 1 d . . . . .
C211 C 2.2210(3) 1.34026(18) 1.19561(11) 0.0137(6) Uani 1 1 d . . . . .
C3 C 2.4448(3) 1.21735(18) 1.24596(11) 0.0134(6) Uani 1 1 d . . . . .
H3 H 2.3619 1.2073 1.2240 0.016 Uiso 1 1 calc R . . . .
C231 C 2.4769(3) 1.39852(18) 1.18131(11) 0.0146(7) Uani 1 1 d . . . . .
C7 C 2.8023(3) 1.3425(2) 1.31160(11) 0.0172(7) Uani 1 1 d . . . . .
H7 H 2.7872 1.3978 1.3093 0.021 Uiso 1 1 calc R . . . .
C1 C 2.6055(3) 1.15260(18) 1.31315(11) 0.0136(6) Uani 1 1 d . . . . .
C221 C 2.3599(3) 1.46450(18) 1.26314(11) 0.0138(6) Uani 1 1 d . . . . .
C11 C 2.6531(3) 1.07299(18) 1.33485(12) 0.0166(7) Uani 1 1 d . . . . .
H11 H 2.7146 1.0760 1.3656 0.020 Uiso 1 1 calc R . . . .
C10 C 2.8439(3) 1.17940(19) 1.31339(11) 0.0165(7) Uani 1 1 d . . . . .
H10 H 2.8566 1.1239 1.3120 0.020 Uiso 1 1 calc R . . . .
C5 C 2.5604(3) 1.31533(18) 1.30795(11) 0.0119(6) Uani 1 1 d . . . . .
H5 H 2.5487 1.3680 1.3229 0.014 Uiso 1 1 calc R . . . .
C216 C 2.1289(3) 1.30572(19) 1.22123(12) 0.0176(7) Uani 1 1 d . . . . .
H216 H 2.1478 1.2999 1.2550 0.021 Uiso 1 1 calc R . . . .
C232 C 2.4592(3) 1.47277(19) 1.15697(12) 0.0183(7) Uani 1 1 d . . . . .
H232 H 2.4079 1.5128 1.1682 0.022 Uiso 1 1 calc R . . . .
C225 C 1.9826(3) 1.2862(2) 1.14578(13) 0.0229(8) Uani 1 1 d . . . . .
H225 H 1.9022 1.2683 1.1292 0.028 Uiso 1 1 calc R . . . .
C2 C 2.5044(3) 1.15035(18) 1.27179(11) 0.0132(6) Uani 1 1 d . . . . .
H2 H 2.4602 1.0983 1.2648 0.016 Uiso 1 1 calc R . . . .
C214 C 2.2330(3) 1.5485(2) 1.30884(12) 0.0203(7) Uani 1 1 d . . . . .
H214 H 2.1535 1.5612 1.3192 0.024 Uiso 1 1 calc R . . . .
C213 C 2.0741(3) 1.3186(2) 1.12003(12) 0.0221(7) Uani 1 1 d . . . . .
H213 H 2.0560 1.3218 1.0861 0.026 Uiso 1 1 calc R . . . .
C226 C 2.2404(3) 1.48379(19) 1.27787(11) 0.0171(7) Uani 1 1 d . . . . .
H226 H 2.1656 1.4532 1.2669 0.020 Uiso 1 1 calc R . . . .
C223 C 2.4625(3) 1.5758(2) 1.30973(13) 0.0232(8) Uani 1 1 d . . . . .
H223 H 2.5367 1.6069 1.3206 0.028 Uiso 1 1 calc R . . . .
C121 C 2.5873(3) 1.1484(2) 1.44590(12) 0.0228(8) Uani 1 1 d . . . . .
C13 C 2.6804(3) 1.00565(19) 1.29992(12) 0.0206(7) Uani 1 1 d . . . . .
H13A H 2.6594 1.0159 1.2651 0.025 Uiso 1 1 calc R . . . .
H13B H 2.7569 0.9717 1.3096 0.025 Uiso 1 1 calc R . . . .
C234 C 2.5960(3) 1.4269(2) 1.09935(12) 0.0232(8) Uani 1 1 d . . . . .
H234 H 2.6353 1.4362 1.0718 0.028 Uiso 1 1 calc R . . . .
C224 C 2.3437(3) 1.5944(2) 1.32439(12) 0.0235(8) Uani 1 1 d . . . . .
H224 H 2.3381 1.6383 1.3450 0.028 Uiso 1 1 calc R . . . .
C111 C 2.3614(4) 1.2399(2) 1.45151(12) 0.0273(8) Uani 1 1 d . . . . .
C126 C 2.6929(4) 1.1611(2) 1.48318(13) 0.0314(9) Uani 1 1 d . . . . .
H126 H 2.7217 1.2134 1.4910 0.038 Uiso 1 1 calc R . . . .
C122 C 2.5434(4) 1.0696(2) 1.43549(13) 0.0261(8) Uani 1 1 d . . . . .
H122 H 2.4725 1.0602 1.4109 0.031 Uiso 1 1 calc R . . . .
C212 C 2.1936(3) 1.34663(19) 1.14467(12) 0.0185(7) Uani 1 1 d . . . . .
H212 H 2.2550 1.3695 1.1274 0.022 Uiso 1 1 calc R . . . .
C233 C 2.5188(3) 1.4862(2) 1.11602(12) 0.0214(7) Uani 1 1 d . . . . .
H233 H 2.5068 1.5354 1.0996 0.026 Uiso 1 1 calc R . . . .
C136 C 2.7193(5) 1.3251(3) 1.42326(13) 0.0484(12) Uani 1 1 d . . . . .
H136 H 2.7654 1.2774 1.4204 0.058 Uiso 1 1 calc R . . . .
C112 C 2.3935(5) 1.2745(3) 1.49795(13) 0.0413(11) Uani 1 1 d . . . . .
H112 H 2.4786 1.2927 1.5089 0.050 Uiso 1 1 calc R . . . .
C116 C 2.2354(4) 1.2111(2) 1.43658(15) 0.0336(9) Uani 1 1 d . . . . .
H116 H 2.2142 1.1870 1.4060 0.040 Uiso 1 1 calc R . . . .
C12 C 2.5686(3) 0.99901(19) 1.32834(12) 0.0221(7) Uani 1 1 d . . . . .
H12A H 2.5773 0.9605 1.3551 0.026 Uiso 1 1 calc R . . . .
H12B H 2.4800 1.0047 1.3106 0.026 Uiso 1 1 calc R . . . .
C222 C 2.4715(3) 1.51120(18) 1.27889(12) 0.0178(7) Uani 1 1 d . . . . .
H222 H 2.5513 1.4989 1.2687 0.021 Uiso 1 1 calc R . . . .
C131 C 2.5861(4) 1.3233(2) 1.42531(12) 0.0337(10) Uani 1 1 d . . . . .
C123 C 2.6053(4) 1.0054(2) 1.46179(14) 0.0340(9) Uani 1 1 d . . . . .
H123 H 2.5753 0.9529 1.4550 0.041 Uiso 1 1 calc R . . . .
C113 C 2.2956(6) 1.2811(3) 1.52761(15) 0.0564(15) Uani 1 1 d . . . . .
H113 H 2.3162 1.3043 1.5584 0.068 Uiso 1 1 calc R . . . .
C115 C 2.1397(5) 1.2179(3) 1.46711(17) 0.0476(12) Uani 1 1 d . . . . .
H115 H 2.0552 1.1979 1.4571 0.057 Uiso 1 1 calc R . . . .
C132 C 2.5180(5) 1.3961(2) 1.42986(14) 0.0444(11) Uani 1 1 d . . . . .
H132 H 2.4281 1.3949 1.4311 0.053 Uiso 1 1 calc R . . . .
C235 C 2.6147(3) 1.3538(2) 1.12386(12) 0.0207(7) Uani 1 1 d . . . . .
H235 H 2.6675 1.3144 1.1128 0.025 Uiso 1 1 calc R . . . .
C135 C 2.7859(5) 1.4017(4) 1.42556(14) 0.0600(16) Uani 1 1 d . . . . .
H135 H 2.8757 1.4047 1.4243 0.072 Uiso 1 1 calc R . . . .
C133 C 2.5836(6) 1.4693(3) 1.43241(17) 0.0604(15) Uani 1 1 d . . . . .
H133 H 2.5385 1.5171 1.4359 0.073 Uiso 1 1 calc R . . . .
C114 C 2.1712(6) 1.2544(3) 1.51241(17) 0.0584(16) Uani 1 1 d . . . . .
H114 H 2.1071 1.2606 1.5324 0.070 Uiso 1 1 calc R . . . .
C125 C 2.7550(4) 1.0964(3) 1.50864(14) 0.0406(11) Uani 1 1 d . . . . .
H125 H 2.8268 1.1054 1.5330 0.049 Uiso 1 1 calc R . . . .
C124 C 2.7117(4) 1.0189(3) 1.49823(14) 0.0390(10) Uani 1 1 d . . . . .
H124 H 2.7536 0.9757 1.5156 0.047 Uiso 1 1 calc R . . . .
C134 C 2.7135(7) 1.4707(3) 1.42973(16) 0.0603(15) Uani 1 1 d . . . . .
H134 H 2.7561 1.5204 1.4307 0.072 Uiso 1 1 calc R . . . .
Cl1S Cl 3.14964(13) 0.44145(7) 1.45408(5) 0.0546(3) Uani 1 1 d . . . . .
Cl2S Cl 3.16497(13) 0.69614(7) 1.42605(4) 0.0555(3) Uani 1 1 d . . . . .
F4 F 2.7189(2) 1.14543(13) 1.12733(7) 0.0319(5) Uani 1 1 d . . . . .
F3 F 2.7380(2) 1.17052(13) 1.20824(7) 0.0324(5) Uani 1 1 d . . . . .
F2 F 2.5455(2) 1.12456(15) 1.16713(8) 0.0376(5) Uani 1 1 d . . . . .
F1 F 2.7222(2) 1.04171(12) 1.18084(8) 0.0424(6) Uani 1 1 d . . . . .
B1 B 2.6814(4) 1.1202(2) 1.17084(14) 0.0198(8) Uani 1 1 d . . . . .
C2S C 3.1020(5) 0.5937(4) 1.44012(18) 0.0698(16) Uani 1 1 d . . . . .
H2SA H 3.0688 0.5941 1.4711 0.084 Uiso 1 1 calc R . . . .
H2SB H 3.0321 0.5764 1.4146 0.084 Uiso 1 1 calc R . . . .
C1S C 3.2136(6) 0.5420(4) 1.44244(19) 0.080(2) Uani 1 1 d . . . . .
H1SA H 3.2825 0.5582 1.4687 0.097 Uiso 1 1 calc R . . . .
H1SB H 3.2486 0.5429 1.4118 0.097 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 2.4194(8) . ?
Ru1 Cl2 2.4626(8) . ?
Ru1 P1 2.3941(9) . ?
Ru1 C4 2.136(3) . ?
Ru1 C3 2.225(3) . ?
Ru1 C1 2.188(3) . ?
Ru1 C5 2.105(3) . ?
Ru1 C2 2.129(3) . ?
P1 C121 1.838(3) . ?
P1 C111 1.848(4) . ?
P1 C131 1.824(4) . ?
P2 C4 1.822(3) . ?
P2 C211 1.802(3) . ?
P2 C231 1.802(3) . ?
P2 C221 1.788(3) . ?
N1 C6 1.353(4) . ?
N1 C1 1.510(4) . ?
N1 C10 1.357(4) . ?
C236 C231 1.396(4) . ?
C236 C235 1.383(5) . ?
C9 C8 1.386(5) . ?
C9 C10 1.369(5) . ?
C215 C216 1.383(5) . ?
C215 C225 1.384(5) . ?
C8 C7 1.384(5) . ?
C6 C7 1.378(4) . ?
C6 C5 1.467(4) . ?
C4 C3 1.415(4) . ?
C4 C5 1.457(4) . ?
C211 C216 1.391(4) . ?
C211 C212 1.398(4) . ?
C3 C2 1.407(4) . ?
C231 C232 1.400(4) . ?
C1 C11 1.498(4) . ?
C1 C2 1.422(4) . ?
C221 C226 1.389(4) . ?
C221 C222 1.396(4) . ?
C11 C13 1.530(4) . ?
C11 C12 1.495(4) . ?
C232 C233 1.387(5) . ?
C225 C213 1.374(5) . ?
C214 C226 1.382(5) . ?
C214 C224 1.379(5) . ?
C213 C212 1.388(5) . ?
C223 C224 1.380(5) . ?
C223 C222 1.381(5) . ?
C121 C126 1.392(5) . ?
C121 C122 1.395(5) . ?
C13 C12 1.493(5) . ?
C234 C233 1.385(5) . ?
C234 C235 1.386(5) . ?
C111 C112 1.398(5) . ?
C111 C116 1.382(6) . ?
C126 C125 1.382(5) . ?
C122 C123 1.386(5) . ?
C136 C131 1.379(6) . ?
C136 C135 1.438(7) . ?
C112 C113 1.398(6) . ?
C116 C115 1.397(5) . ?
C131 C132 1.409(6) . ?
C123 C124 1.386(6) . ?
C113 C114 1.356(8) . ?
C115 C114 1.385(7) . ?
C132 C133 1.383(6) . ?
C135 C134 1.378(8) . ?
C133 C134 1.348(8) . ?
C125 C124 1.373(6) . ?
Cl1S C1S 1.837(7) . ?
Cl2S C2S 1.877(6) . ?
F4 B1 1.385(4) . ?
F3 B1 1.384(4) . ?
F2 B1 1.386(4) . ?
F1 B1 1.381(4) . ?
C2S C1S 1.424(8) . ?

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 Cl2 90.02(3) . . ?
P1 Ru1 Cl1 80.68(3) . . ?
P1 Ru1 Cl2 92.31(3) . . ?
C4 Ru1 Cl1 88.08(8) . . ?
C4 Ru1 Cl2 130.09(9) . . ?
C4 Ru1 P1 136.24(9) . . ?
C4 Ru1 C3 37.80(11) . . ?
C4 Ru1 C1 87.64(11) . . ?
C3 Ru1 Cl1 111.58(8) . . ?
C3 Ru1 Cl2 99.11(8) . . ?
C3 Ru1 P1 163.06(8) . . ?
C1 Ru1 Cl1 169.66(8) . . ?
C1 Ru1 Cl2 99.93(8) . . ?
C1 Ru1 P1 95.99(8) . . ?
C1 Ru1 C3 69.84(11) . . ?
C5 Ru1 Cl1 91.63(8) . . ?
C5 Ru1 Cl2 170.01(8) . . ?
C5 Ru1 P1 97.68(8) . . ?
C5 Ru1 C4 40.18(11) . . ?
C5 Ru1 C3 71.13(11) . . ?
C5 Ru1 C1 79.06(11) . . ?
C5 Ru1 C2 87.73(12) . . ?
C2 Ru1 Cl1 146.79(8) . . ?
C2 Ru1 Cl2 85.51(9) . . ?
C2 Ru1 P1 132.30(8) . . ?
C2 Ru1 C4 70.37(11) . . ?
C2 Ru1 C3 37.62(11) . . ?
C2 Ru1 C1 38.44(11) . . ?
C121 P1 Ru1 119.92(11) . . ?
C121 P1 C111 98.67(15) . . ?
C111 P1 Ru1 120.20(12) . . ?
C131 P1 Ru1 105.96(11) . . ?
C131 P1 C121 107.35(18) . . ?
C131 P1 C111 103.12(19) . . ?
C211 P2 C4 111.49(14) . . ?
C231 P2 C4 105.13(14) . . ?
C231 P2 C211 106.32(14) . . ?
C221 P2 C4 111.16(14) . . ?
C221 P2 C211 112.66(14) . . ?
C221 P2 C231 109.68(15) . . ?
C6 N1 C1 118.9(2) . . ?
C6 N1 C10 120.7(3) . . ?
C10 N1 C1 120.3(3) . . ?
C235 C236 C231 119.7(3) . . ?
C10 C9 C8 119.0(3) . . ?
C216 C215 C225 120.2(3) . . ?
C7 C8 C9 119.5(3) . . ?
N1 C6 C7 119.8(3) . . ?
N1 C6 C5 116.3(3) . . ?
C7 C6 C5 123.8(3) . . ?
P2 C4 Ru1 137.06(16) . . ?
C3 C4 Ru1 74.50(17) . . ?
C3 C4 P2 115.4(2) . . ?
C3 C4 C5 122.7(3) . . ?
C5 C4 Ru1 68.77(16) . . ?
C5 C4 P2 121.6(2) . . ?
C216 C211 P2 120.5(2) . . ?
C216 C211 C212 119.9(3) . . ?
C212 C211 P2 119.6(2) . . ?
C4 C3 Ru1 67.70(17) . . ?
C2 C3 Ru1 67.51(17) . . ?
C2 C3 C4 121.1(3) . . ?
C236 C231 P2 120.9(2) . . ?
C236 C231 C232 119.8(3) . . ?
C232 C231 P2 118.5(2) . . ?
C6 C7 C8 119.8(3) . . ?
N1 C1 Ru1 108.81(18) . . ?
C11 C1 Ru1 129.0(2) . . ?
C11 C1 N1 110.4(2) . . ?
C2 C1 Ru1 68.57(17) . . ?
C2 C1 N1 118.1(3) . . ?
C2 C1 C11 116.9(3) . . ?
C226 C221 P2 121.0(2) . . ?
C226 C221 C222 120.1(3) . . ?
C222 C221 P2 118.7(2) . . ?
C1 C11 C13 117.9(3) . . ?
C12 C11 C1 121.7(3) . . ?
C12 C11 C13 59.1(2) . . ?
N1 C10 C9 120.9(3) . . ?
C6 C5 Ru1 114.1(2) . . ?
C4 C5 Ru1 71.05(17) . . ?
C4 C5 C6 119.3(3) . . ?
C215 C216 C211 119.6(3) . . ?
C233 C232 C231 119.6(3) . . ?
C213 C225 C215 120.6(3) . . ?
C3 C2 Ru1 74.87(18) . . ?
C3 C2 C1 126.5(3) . . ?
C1 C2 Ru1 73.00(17) . . ?
C224 C214 C226 119.9(3) . . ?
C225 C213 C212 120.0(3) . . ?
C214 C226 C221 119.7(3) . . ?
C224 C223 C222 120.1(3) . . ?
C126 C121 P1 123.7(3) . . ?
C126 C121 C122 118.9(3) . . ?
C122 C121 P1 117.1(3) . . ?
C12 C13 C11 59.3(2) . . ?
C233 C234 C235 119.9(3) . . ?
C214 C224 C223 120.7(3) . . ?
C112 C111 P1 118.8(3) . . ?
C116 C111 P1 121.6(3) . . ?
C116 C111 C112 119.5(4) . . ?
C125 C126 C121 120.4(4) . . ?
C123 C122 C121 120.1(4) . . ?
C213 C212 C211 119.7(3) . . ?
C234 C233 C232 120.4(3) . . ?
C131 C136 C135 119.1(5) . . ?
C113 C112 C111 118.9(5) . . ?
C111 C116 C115 120.4(4) . . ?
C13 C12 C11 61.6(2) . . ?
C223 C222 C221 119.5(3) . . ?
C136 C131 P1 120.9(3) . . ?
C136 C131 C132 119.6(4) . . ?
C132 C131 P1 118.8(3) . . ?
C124 C123 C122 120.2(4) . . ?
C114 C113 C112 121.4(4) . . ?
C114 C115 C116 119.7(5) . . ?
C133 C132 C131 120.6(5) . . ?
C236 C235 C234 120.5(3) . . ?
C134 C135 C136 118.4(5) . . ?
C134 C133 C132 119.4(5) . . ?
C113 C114 C115 120.0(4) . . ?
C124 C125 C126 120.4(4) . . ?
C125 C124 C123 119.9(4) . . ?
C133 C134 C135 122.8(5) . . ?
F4 B1 F2 109.5(3) . . ?
F3 B1 F4 109.2(3) . . ?
F3 B1 F2 109.0(3) . . ?
F1 B1 F4 109.9(3) . . ?
F1 B1 F3 109.7(3) . . ?
F1 B1 F2 109.5(3) . . ?
C1S C2S Cl2S 104.5(4) . . ?
C2S C1S Cl1S 104.2(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
