# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_(S)-1-BF3
_database_code_depnum_ccdc_archive 'CCDC 1828253'
_audit_update_record             
;
2018-03-07 deposited with the CCDC.
2018-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H13 B F3 O P'
_chemical_formula_weight         187.93
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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           4
_symmetry_space_group_name_H-M   P2(1)
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   5.930(2)
_cell_length_b                   11.012(5)
_cell_length_c                   7.395(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.874(15)
_cell_angle_gamma                90
_cell_volume                     457.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    522
_cell_measurement_theta_min      3.70
_cell_measurement_theta_max      30.35

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.293
_shelx_estimated_absorpt_T_min   0.917
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_process_details   'SADABS 2014/4'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6045
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71083    5.919   10.984    7.394   89.962  109.113   90.074
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4041
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.911
_diffrn_reflns_theta_max         30.554
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_point_group_measured_fraction_full 0.885
_reflns_number_total             2322
_reflns_number_gt                2209
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.685
_reflns_Friedel_fraction_max     0.704
_reflns_Friedel_fraction_full    0.783

_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.
;

_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 848 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_chemical_absolute_configuration ad
_refine_ls_abs_structure_Flack   -0.06(8)
_refine_ls_number_reflns         2322
_refine_ls_number_parameters     108
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0750
_refine_ls_wR_factor_gt          0.0736
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.68901(8) 0.30459(5) 0.82689(6) 0.01474(12) Uani 1 1 d . . . . .
O1 O 0.7941(3) 0.41977(14) 0.7642(2) 0.0215(3) Uani 1 1 d . . . . .
B1 B 0.9400(4) 0.5156(2) 0.8946(3) 0.0177(4) Uani 1 1 d . . . . .
C1 C 0.5393(4) 0.3389(2) 0.9938(3) 0.0276(5) Uani 1 1 d . . . . .
H1A H 0.4074 0.3949 0.9352 0.041 Uiso 1 1 calc R U . . .
H1B H 0.6514 0.3768 1.1074 0.041 Uiso 1 1 calc R U . . .
H1C H 0.4767 0.2639 1.0307 0.041 Uiso 1 1 calc R U . . .
C2 C 0.4994(4) 0.22870(18) 0.6142(3) 0.0161(4) Uani 1 1 d . . . . .
C3 C 0.3024(4) 0.3158(3) 0.4991(3) 0.0258(4) Uani 1 1 d . . . . .
H3A H 0.2059 0.3411 0.5778 0.039 Uiso 1 1 calc R U . . .
H3B H 0.2008 0.2743 0.3843 0.039 Uiso 1 1 calc R U . . .
H3C H 0.3750 0.3874 0.4617 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3928(4) 0.1151(2) 0.6772(3) 0.0210(4) Uani 1 1 d . . . . .
H4A H 0.2978 0.0698 0.5640 0.031 Uiso 1 1 calc R U . . .
H4B H 0.2910 0.1397 0.7519 0.031 Uiso 1 1 calc R U . . .
H4C H 0.5220 0.0633 0.7556 0.031 Uiso 1 1 calc R U . . .
C5 C 0.6616(4) 0.1906(2) 0.4974(3) 0.0258(5) Uani 1 1 d . . . . .
H5A H 0.7348 0.2630 0.4629 0.039 Uiso 1 1 calc R U . . .
H5B H 0.5664 0.1486 0.3809 0.039 Uiso 1 1 calc R U . . .
H5C H 0.7866 0.1361 0.5742 0.039 Uiso 1 1 calc R U . . .
F1 F 0.7898(2) 0.60588(13) 0.91654(19) 0.0278(3) Uani 1 1 d . . . . .
F2 F 1.0592(2) 0.46304(13) 1.07186(17) 0.0273(3) Uani 1 1 d . . . . .
F3 F 1.1006(2) 0.56046(14) 0.8116(2) 0.0285(3) Uani 1 1 d . . . . .
H1P H 0.869(5) 0.229(2) 0.909(3) 0.020(6) Uiso 1 1 d . . . . .


_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 O1 1.5489(16) . ?
P1 C1 1.778(2) . ?
P1 C2 1.815(2) . ?
O1 B1 1.501(3) . ?
B1 F1 1.379(3) . ?
B1 F3 1.381(3) . ?
B1 F2 1.398(3) . ?
C2 C3 1.538(3) . ?
C2 C4 1.540(3) . ?
C2 C5 1.545(3) . ?

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
O1 P1 C1 111.91(11) . . ?
O1 P1 C2 108.31(9) . . ?
C1 P1 C2 113.02(11) . . ?
B1 O1 P1 125.99(13) . . ?
F1 B1 F3 111.03(19) . . ?
F1 B1 F2 109.77(18) . . ?
F3 B1 F2 110.66(17) . . ?
F1 B1 O1 108.82(17) . . ?
F3 B1 O1 107.64(17) . . ?
F2 B1 O1 108.86(17) . . ?
C3 C2 C4 111.20(17) . . ?
C3 C2 C5 111.03(17) . . ?
C4 C2 C5 109.83(18) . . ?
C3 C2 P1 109.84(15) . . ?
C4 C2 P1 108.16(13) . . ?
C5 C2 P1 106.64(14) . . ?

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
C1 P1 O1 B1 48.1(2) . . . . ?
C2 P1 O1 B1 173.35(17) . . . . ?
P1 O1 B1 F1 -92.1(2) . . . . ?
P1 O1 B1 F3 147.49(15) . . . . ?
P1 O1 B1 F2 27.5(2) . . . . ?
O1 P1 C2 C3 -57.80(17) . . . . ?
C1 P1 C2 C3 66.79(18) . . . . ?
O1 P1 C2 C4 -179.33(13) . . . . ?
C1 P1 C2 C4 -54.75(17) . . . . ?
O1 P1 C2 C5 62.59(16) . . . . ?
C1 P1 C2 C5 -172.82(16) . . . . ?

_refine_diff_density_max         0.266
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.046
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_Ent19-BF2
_database_code_depnum_ccdc_archive 'CCDC 1828257'
_audit_update_record             
;
2018-03-07 deposited with the CCDC.
2018-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25.17 H37.33 B Cl0.33 F2 O2 P2 Pd'
_chemical_formula_weight         600.85

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'
O O 0.0106 0.0060 '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'
Pd Pd -0.9988 1.0072 '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'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           5
_symmetry_space_group_name_H-M   C2
_space_group_name_Hall           'C 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   25.6108(12)
_cell_length_b                   13.8705(6)
_cell_length_c                   23.6977(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.3847(13)
_cell_angle_gamma                90
_cell_volume                     8252.6(6)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9798
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      31.98

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             3708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.857
_shelx_estimated_absorpt_T_min   0.783
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            52238
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         0.876
_diffrn_reflns_theta_max         32.518
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             25775
_reflns_number_gt                23801
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_max     0.814
_reflns_Friedel_fraction_full    0.984

_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.
;

_computing_data_collection       'Bruker APEX2 v2014.9-0'
_computing_cell_refinement       'Bruker APEX2 v2014.9-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+33.7800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 9520 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_chemical_absolute_configuration ad
_refine_ls_abs_structure_Flack   0.000(8)
_refine_ls_number_reflns         25775
_refine_ls_number_parameters     1081
_refine_ls_number_restraints     615
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1071
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Pd1A Pd 0.84165(2) 0.83675(3) 0.88998(2) 0.01255(8) Uani 1 1 d . . . . .
P1A P 0.84275(7) 0.67463(11) 0.90942(6) 0.0182(3) Uani 1 1 d D . . . .
P2A P 0.83211(6) 0.87405(11) 0.98149(6) 0.0149(3) Uani 1 1 d . . . . .
O1A O 0.8166(3) 0.6554(6) 0.9651(3) 0.0154(14) Uani 0.5 1 d D U P A 1
O2A O 0.8477(6) 0.7949(7) 1.0262(7) 0.021(3) Uani 0.5 1 d D U P A 1
B1A B 0.8286(4) 0.6946(9) 1.0243(4) 0.0190(19) Uani 0.5 1 d D U P A 1
F1A F 0.8681(7) 0.6400(13) 1.0585(5) 0.025(3) Uani 0.5 1 d D U P A 1
F2A F 0.7826(3) 0.6901(6) 1.0475(3) 0.0296(17) Uani 0.5 1 d D U P A 1
O1' O 0.8425(3) 0.6420(6) 0.9726(3) 0.0103(14) Uani 0.5 1 d D U P A 2
O2' O 0.8492(6) 0.7909(7) 1.0297(7) 0.020(3) Uani 0.5 1 d D U P A 2
B1' B 0.8704(4) 0.6935(8) 1.0244(4) 0.0147(18) Uani 0.5 1 d D U P A 2
F1' F 0.9242(3) 0.7030(6) 1.0236(3) 0.0248(15) Uani 0.5 1 d D U P A 2
F2' F 0.8650(8) 0.6386(13) 1.0722(5) 0.022(3) Uani 0.5 1 d D U P A 2
C1A C 0.8525(2) 0.7710(4) 0.7536(2) 0.0161(10) Uani 1 1 d . U . . .
C2A C 0.8152(2) 0.7129(4) 0.7174(2) 0.0192(11) Uani 1 1 d . U . . .
H2A H 0.7785 0.7186 0.7187 0.023 Uiso 1 1 calc R U . . .
C3A C 0.8308(2) 0.6477(5) 0.6802(2) 0.0216(11) Uani 1 1 d . U . . .
H3A H 0.8048 0.6098 0.6558 0.026 Uiso 1 1 calc R U . . .
C4A C 0.8843(3) 0.6372(4) 0.6782(3) 0.0210(12) Uani 1 1 d . U . . .
H4A H 0.8953 0.5908 0.6535 0.025 Uiso 1 1 calc R U . . .
C5A C 0.9219(2) 0.6960(5) 0.7132(3) 0.0218(11) Uani 1 1 d . U . . .
H5A H 0.9585 0.6905 0.7116 0.026 Uiso 1 1 calc R U . . .
C6A C 0.9059(2) 0.7617(5) 0.7500(2) 0.0186(11) Uani 1 1 d . U . . .
H6A H 0.9317 0.8013 0.7734 0.022 Uiso 1 1 calc R U . . .
C7A C 0.8328(2) 0.8396(5) 0.7920(2) 0.0145(9) Uani 1 1 d . U . . .
H7A H 0.7956 0.8591 0.7742 0.017 Uiso 1 1 calc R U . . .
C8A C 0.8608(2) 0.9206(4) 0.8172(2) 0.0156(10) Uani 1 1 d . U . . .
H8A H 0.8988 0.9302 0.8140 0.019 Uiso 1 1 calc R U . . .
C9A C 0.8370(2) 0.9835(4) 0.8527(2) 0.0177(11) Uani 1 1 d . U . . .
H9A H 0.7998 1.0013 0.8342 0.021 Uiso 1 1 calc R U . . .
C10A C 0.8665(3) 1.0657(4) 0.8826(2) 0.0181(11) Uani 1 1 d . U . . .
C11A C 0.9216(3) 1.0642(5) 0.9023(2) 0.0207(11) Uani 1 1 d . U . . .
H11A H 0.9415 1.0091 0.8955 0.025 Uiso 1 1 calc R U . . .
C12A C 0.9477(3) 1.1426(5) 0.9316(3) 0.0288(13) Uani 1 1 d . U . . .
H12A H 0.9852 1.1408 0.9445 0.035 Uiso 1 1 calc R U . . .
C13A C 0.9193(3) 1.2236(6) 0.9422(3) 0.0356(16) Uani 1 1 d . U . . .
H13A H 0.9373 1.2767 0.9627 0.043 Uiso 1 1 calc R U . . .
C14A C 0.8647(3) 1.2267(5) 0.9228(3) 0.0332(15) Uani 1 1 d . U . . .
H14A H 0.8452 1.2822 0.9299 0.040 Uiso 1 1 calc R U . . .
C15A C 0.8380(3) 1.1474(5) 0.8925(3) 0.0241(12) Uani 1 1 d . U . . .
H15A H 0.8006 1.1498 0.8790 0.029 Uiso 1 1 calc R U . . .
C16A C 0.7906(3) 0.6121(5) 0.8612(3) 0.0310(15) Uani 1 1 d . . . . .
H16A H 0.7923 0.5431 0.8703 0.046 Uiso 1 1 calc R U . . .
H16B H 0.7950 0.6215 0.8214 0.046 Uiso 1 1 calc R U . . .
H16C H 0.7559 0.6376 0.8655 0.046 Uiso 1 1 calc R U . . .
C17A C 0.9034(4) 0.6179(9) 0.9190(5) 0.020(2) Uani 0.5 1 d D U P A 1
C18A C 0.9003(6) 0.5174(11) 0.9418(8) 0.028(3) Uani 0.5 1 d D U P A 1
H18X H 0.9356 0.4873 0.9476 0.042 Uiso 0.5 1 calc R U P A 1
H18Y H 0.8750 0.4793 0.9142 0.042 Uiso 0.5 1 calc R U P A 1
H18Z H 0.8884 0.5201 0.9786 0.042 Uiso 0.5 1 calc R U P A 1
C19A C 0.9219(6) 0.6129(10) 0.8622(5) 0.032(3) Uani 0.5 1 d D U P A 1
H19X H 0.9529 0.5704 0.8661 0.048 Uiso 0.5 1 calc R U P A 1
H19Y H 0.9315 0.6776 0.8512 0.048 Uiso 0.5 1 calc R U P A 1
H19Z H 0.8931 0.5873 0.8325 0.048 Uiso 0.5 1 calc R U P A 1
C20A C 0.9431(5) 0.6796(10) 0.9623(6) 0.035(3) Uani 0.5 1 d D U P A 1
H20X H 0.9491 0.6490 1.0004 0.052 Uiso 0.5 1 calc R U P A 1
H20Y H 0.9283 0.7442 0.9648 0.052 Uiso 0.5 1 calc R U P A 1
H20Z H 0.9770 0.6844 0.9493 0.052 Uiso 0.5 1 calc R U P A 1
C17' C 0.9062(5) 0.5998(8) 0.8955(5) 0.019(2) Uani 0.5 1 d D U P A 2
C18' C 0.8937(6) 0.5580(9) 0.8358(5) 0.031(3) Uani 0.5 1 d D U P A 2
H18Q H 0.9253 0.5254 0.8276 0.046 Uiso 0.5 1 calc R U P A 2
H18R H 0.8831 0.6099 0.8078 0.046 Uiso 0.5 1 calc R U P A 2
H18S H 0.8644 0.5115 0.8332 0.046 Uiso 0.5 1 calc R U P A 2
C19' C 0.9530(5) 0.6679(8) 0.9002(5) 0.023(2) Uani 0.5 1 d D U P A 2
H19Q H 0.9855 0.6308 0.8997 0.034 Uiso 0.5 1 calc R U P A 2
H19R H 0.9571 0.7042 0.9363 0.034 Uiso 0.5 1 calc R U P A 2
H19S H 0.9466 0.7128 0.8676 0.034 Uiso 0.5 1 calc R U P A 2
C20' C 0.9201(6) 0.5177(12) 0.9405(8) 0.027(3) Uani 0.5 1 d D U P A 2
H20Q H 0.9508 0.4813 0.9328 0.041 Uiso 0.5 1 calc R U P A 2
H20R H 0.8895 0.4744 0.9379 0.041 Uiso 0.5 1 calc R U P A 2
H20S H 0.9289 0.5456 0.9792 0.041 Uiso 0.5 1 calc R U P A 2
C21A C 0.8720(3) 0.9742(5) 1.0146(3) 0.0282(14) Uani 1 1 d . . . . .
H21A H 0.8713 0.9762 1.0557 0.042 Uiso 1 1 calc R U . . .
H21B H 0.8575 1.0346 0.9964 0.042 Uiso 1 1 calc R U . . .
H21C H 0.9088 0.9662 1.0094 0.042 Uiso 1 1 calc R U . . .
C22A C 0.7660(6) 0.9174(10) 0.9872(7) 0.022(3) Uani 0.5 1 d D U P A 1
C23A C 0.7537(6) 1.0146(10) 0.9576(5) 0.028(3) Uani 0.5 1 d D U P A 1
H23X H 0.7173 1.0340 0.9595 0.041 Uiso 0.5 1 calc R U P A 1
H23Y H 0.7570 1.0092 0.9172 0.041 Uiso 0.5 1 calc R U P A 1
H23Z H 0.7788 1.0630 0.9769 0.041 Uiso 0.5 1 calc R U P A 1
C24A C 0.7630(12) 0.9218(14) 1.0502(7) 0.023(4) Uani 0.5 1 d D U P A 1
H24X H 0.7268 0.9060 1.0548 0.034 Uiso 0.5 1 calc R U P A 1
H24Y H 0.7723 0.9869 1.0650 0.034 Uiso 0.5 1 calc R U P A 1
H24Z H 0.7881 0.8752 1.0718 0.034 Uiso 0.5 1 calc R U P A 1
C25A C 0.7245(5) 0.8437(11) 0.9559(5) 0.023(2) Uani 0.5 1 d D U P A 1
H25X H 0.6895 0.8578 0.9648 0.035 Uiso 0.5 1 calc R U P A 1
H25Y H 0.7354 0.7783 0.9689 0.035 Uiso 0.5 1 calc R U P A 1
H25Z H 0.7225 0.8484 0.9143 0.035 Uiso 0.5 1 calc R U P A 1
C22' C 0.7599(6) 0.8915(10) 0.9849(7) 0.022(3) Uani 0.5 1 d D U P A 2
C23' C 0.7362(5) 0.9658(10) 0.9397(5) 0.027(2) Uani 0.5 1 d D U P A 2
H23Q H 0.6981 0.9730 0.9393 0.040 Uiso 0.5 1 calc R U P A 2
H23R H 0.7411 0.9442 0.9017 0.040 Uiso 0.5 1 calc R U P A 2
H23T H 0.7541 1.0279 0.9489 0.040 Uiso 0.5 1 calc R U P A 2
C24' C 0.7325(5) 0.7953(10) 0.9745(6) 0.027(3) Uani 0.5 1 d D U P A 2
H24Q H 0.6947 0.8028 0.9756 0.041 Uiso 0.5 1 calc R U P A 2
H24R H 0.7489 0.7498 1.0045 0.041 Uiso 0.5 1 calc R U P A 2
H24S H 0.7361 0.7706 0.9367 0.041 Uiso 0.5 1 calc R U P A 2
C25' C 0.7543(12) 0.9312(15) 1.0448(8) 0.025(4) Uani 0.5 1 d D U P A 2
H25Q H 0.7166 0.9423 1.0452 0.037 Uiso 0.5 1 calc R U P A 2
H25R H 0.7739 0.9921 1.0523 0.037 Uiso 0.5 1 calc R U P A 2
H25S H 0.7688 0.8843 1.0747 0.037 Uiso 0.5 1 calc R U P A 2
Pd1B Pd 0.53577(2) 0.65599(3) 0.74473(2) 0.01311(8) Uani 1 1 d . . . . .
P1B P 0.62176(6) 0.60727(11) 0.74915(6) 0.0143(3) Uani 1 1 d . . . . .
P2B P 0.56182(6) 0.81163(10) 0.76691(6) 0.0156(3) Uani 1 1 d . . . . .
O1B O 0.66576(15) 0.6866(3) 0.76988(18) 0.0183(8) Uani 1 1 d . . . . .
O2B O 0.61790(15) 0.8408(3) 0.75338(17) 0.0184(8) Uani 1 1 d . . . . .
B1B B 0.6684(3) 0.7907(5) 0.7603(3) 0.0195(13) Uani 1 1 d . . . . .
F1B F 0.68998(15) 0.8087(3) 0.71130(18) 0.0278(9) Uani 1 1 d . . . . .
F2B F 0.70378(14) 0.8280(3) 0.80801(17) 0.0286(8) Uani 1 1 d . . . . .
C1B C 0.5140(2) 0.4336(4) 0.7683(2) 0.0157(10) Uani 1 1 d . . . . .
C2B C 0.5204(2) 0.4388(5) 0.8288(3) 0.0201(11) Uani 1 1 d . . . . .
H2B H 0.5113 0.4962 0.8465 0.024 Uiso 1 1 calc R U . . .
C3B C 0.5399(3) 0.3599(5) 0.8623(3) 0.0260(14) Uani 1 1 d . . . . .
H3B H 0.5429 0.3633 0.9029 0.031 Uiso 1 1 calc R U . . .
C4B C 0.5550(3) 0.2762(5) 0.8380(3) 0.0271(14) Uani 1 1 d . . . . .
H4B H 0.5688 0.2230 0.8615 0.032 Uiso 1 1 calc R U . . .
C5B C 0.5496(3) 0.2714(5) 0.7788(3) 0.0242(13) Uani 1 1 d . . . . .
H5B H 0.5608 0.2151 0.7617 0.029 Uiso 1 1 calc R U . . .
C6B C 0.5282(2) 0.3471(5) 0.7444(3) 0.0211(12) Uani 1 1 d . . . . .
H6B H 0.5229 0.3408 0.7037 0.025 Uiso 1 1 calc R U . . .
C7B C 0.4937(2) 0.5162(4) 0.7312(2) 0.0184(11) Uani 1 1 d . . . . .
H7B H 0.4839 0.4981 0.6896 0.022 Uiso 1 1 calc R U . . .
C8B C 0.4592(2) 0.5860(4) 0.7468(3) 0.0177(11) Uani 1 1 d . . . . .
H8B H 0.4472 0.5797 0.7842 0.021 Uiso 1 1 calc R U . . .
C9B C 0.4464(2) 0.6693(4) 0.7136(2) 0.0181(11) Uani 1 1 d . . . . .
H9B H 0.4377 0.6500 0.6722 0.022 Uiso 1 1 calc R U . . .
C10B C 0.4097(2) 0.7450(4) 0.7228(3) 0.0185(11) Uani 1 1 d . . . . .
C11B C 0.3930(2) 0.8113(5) 0.6784(3) 0.0221(12) Uani 1 1 d . . . . .
H11B H 0.4055 0.8044 0.6435 0.027 Uiso 1 1 calc R U . . .
C12B C 0.3588(3) 0.8867(5) 0.6838(3) 0.0265(13) Uani 1 1 d . . . . .
H12B H 0.3481 0.9307 0.6530 0.032 Uiso 1 1 calc R U . . .
C13B C 0.3404(3) 0.8973(5) 0.7343(3) 0.0300(15) Uani 1 1 d . . . . .
H13B H 0.3170 0.9487 0.7386 0.036 Uiso 1 1 calc R U . . .
C14B C 0.3564(3) 0.8320(6) 0.7789(3) 0.0330(15) Uani 1 1 d . . . . .
H14B H 0.3442 0.8400 0.8139 0.040 Uiso 1 1 calc R U . . .
C15B C 0.3896(2) 0.7562(5) 0.7732(3) 0.0238(13) Uani 1 1 d . . . . .
H15B H 0.3990 0.7112 0.8037 0.029 Uiso 1 1 calc R U . . .
C16B C 0.6452(2) 0.5120(5) 0.7999(3) 0.0235(12) Uani 1 1 d . . . . .
H16D H 0.6823 0.4968 0.7986 0.035 Uiso 1 1 calc R U . . .
H16E H 0.6231 0.4545 0.7898 0.035 Uiso 1 1 calc R U . . .
H16F H 0.6429 0.5331 0.8388 0.035 Uiso 1 1 calc R U . . .
C17B C 0.6339(3) 0.5658(5) 0.6784(3) 0.0224(12) Uani 1 1 d . . . . .
C18B C 0.6074(5) 0.6377(6) 0.6339(3) 0.051(3) Uani 1 1 d . . . . .
H18A H 0.6102 0.6151 0.5954 0.076 Uiso 1 1 calc R U . . .
H18B H 0.6251 0.7004 0.6413 0.076 Uiso 1 1 calc R U . . .
H18C H 0.5698 0.6441 0.6362 0.076 Uiso 1 1 calc R U . . .
C19B C 0.6079(3) 0.4680(5) 0.6626(3) 0.0330(17) Uani 1 1 d . . . . .
H19A H 0.6153 0.4469 0.6255 0.050 Uiso 1 1 calc R U . . .
H19B H 0.5694 0.4735 0.6598 0.050 Uiso 1 1 calc R U . . .
H19C H 0.6224 0.4208 0.6923 0.050 Uiso 1 1 calc R U . . .
C20B C 0.6929(3) 0.5591(7) 0.6796(4) 0.045(2) Uani 1 1 d . . . . .
H20A H 0.6987 0.5370 0.6421 0.067 Uiso 1 1 calc R U . . .
H20B H 0.7090 0.5132 0.7095 0.067 Uiso 1 1 calc R U . . .
H20C H 0.7092 0.6227 0.6882 0.067 Uiso 1 1 calc R U . . .
C21B C 0.5198(2) 0.9051(5) 0.7300(3) 0.0250(13) Uani 1 1 d . . . . .
H21D H 0.5377 0.9675 0.7377 0.037 Uiso 1 1 calc R U . . .
H21E H 0.4861 0.9063 0.7437 0.037 Uiso 1 1 calc R U . . .
H21F H 0.5127 0.8924 0.6885 0.037 Uiso 1 1 calc R U . . .
C22B C 0.5664(2) 0.8355(6) 0.8447(3) 0.0246(12) Uani 1 1 d . . . . .
C23B C 0.5991(3) 0.7548(6) 0.8782(3) 0.0323(16) Uani 1 1 d . . . . .
H23A H 0.6039 0.7679 0.9196 0.048 Uiso 1 1 calc R U . . .
H23B H 0.6340 0.7514 0.8673 0.048 Uiso 1 1 calc R U . . .
H23C H 0.5805 0.6933 0.8695 0.048 Uiso 1 1 calc R U . . .
C24B C 0.5922(4) 0.9346(6) 0.8611(4) 0.046(2) Uani 1 1 d . . . . .
H24A H 0.5925 0.9477 0.9018 0.069 Uiso 1 1 calc R U . . .
H24B H 0.5717 0.9848 0.8373 0.069 Uiso 1 1 calc R U . . .
H24C H 0.6289 0.9343 0.8547 0.069 Uiso 1 1 calc R U . . .
C25B C 0.5099(3) 0.8301(7) 0.8579(3) 0.0363(16) Uani 1 1 d . . . . .
H25A H 0.5123 0.8316 0.8997 0.054 Uiso 1 1 calc R U . . .
H25B H 0.4928 0.7701 0.8423 0.054 Uiso 1 1 calc R U . . .
H25C H 0.4889 0.8852 0.8403 0.054 Uiso 1 1 calc R U . . .
Pd1C Pd 0.22713(2) 0.50501(3) 0.60492(2) 0.01394(8) Uani 1 1 d . . . . .
P1C P 0.22260(6) 0.44175(12) 0.51472(6) 0.0183(3) Uani 1 1 d . . . . .
P2C P 0.13694(6) 0.53507(11) 0.58656(6) 0.0151(3) Uani 1 1 d . . . . .
O1C O 0.17627(19) 0.4784(4) 0.46612(17) 0.0280(11) Uani 1 1 d . . . . .
O2C O 0.10794(16) 0.5016(4) 0.52409(16) 0.0210(8) Uani 1 1 d . . . . .
B1C B 0.1242(3) 0.5219(6) 0.4678(3) 0.0268(16) Uani 1 1 d . . . . .
F1C F 0.08650(17) 0.4807(4) 0.42635(17) 0.0406(12) Uani 1 1 d . . . . .
F2C F 0.1262(2) 0.6197(3) 0.45833(18) 0.0391(11) Uani 1 1 d . . . . .
C1C C 0.3580(2) 0.4712(5) 0.6161(2) 0.0214(12) Uani 1 1 d . . . . .
C2C C 0.3847(3) 0.3842(5) 0.6086(3) 0.0277(14) Uani 1 1 d . . . . .
H2C H 0.3731 0.3252 0.6223 0.033 Uiso 1 1 calc R U . . .
C3C C 0.4280(3) 0.3853(7) 0.5810(3) 0.042(2) Uani 1 1 d . . . . .
H3C H 0.4461 0.3268 0.5767 0.051 Uiso 1 1 calc R U . . .
C4C C 0.4444(3) 0.4684(8) 0.5603(3) 0.047(2) Uani 1 1 d . . . . .
H4C H 0.4737 0.4678 0.5412 0.057 Uiso 1 1 calc R U . . .
C5C C 0.4184(3) 0.5559(7) 0.5669(3) 0.0361(18) Uani 1 1 d . . . . .
H5C H 0.4301 0.6142 0.5525 0.043 Uiso 1 1 calc R U . . .
C6C C 0.3752(3) 0.5563(5) 0.5949(3) 0.0253(13) Uani 1 1 d . . . . .
H6C H 0.3575 0.6152 0.5995 0.030 Uiso 1 1 calc R U . . .
C7C C 0.3113(2) 0.4664(4) 0.6446(2) 0.0171(11) Uani 1 1 d . . . . .
H7C H 0.3121 0.4049 0.6667 0.021 Uiso 1 1 calc R U . . .
C8C C 0.2948(2) 0.5424(4) 0.6760(2) 0.0177(11) Uani 1 1 d . . . . .
H8C H 0.3123 0.6070 0.6766 0.021 Uiso 1 1 calc R U . . .
C9C C 0.2500(2) 0.5308(4) 0.7010(2) 0.0153(10) Uani 1 1 d . . . . .
H9C H 0.2524 0.4674 0.7215 0.018 Uiso 1 1 calc R U . . .
C10C C 0.2310(2) 0.6047(4) 0.7370(2) 0.0161(11) Uani 1 1 d . . . . .
C11C C 0.2423(3) 0.7027(5) 0.7344(3) 0.0232(12) Uani 1 1 d . . . . .
H11C H 0.2631 0.7248 0.7078 0.028 Uiso 1 1 calc R U . . .
C12C C 0.2237(3) 0.7688(5) 0.7699(3) 0.0278(14) Uani 1 1 d . . . . .
H12C H 0.2313 0.8356 0.7672 0.033 Uiso 1 1 calc R U . . .
C13C C 0.1937(3) 0.7364(5) 0.8098(3) 0.0255(14) Uani 1 1 d . . . . .
H13C H 0.1810 0.7809 0.8344 0.031 Uiso 1 1 calc R U . . .
C14C C 0.1829(2) 0.6396(6) 0.8129(2) 0.0258(14) Uani 1 1 d . . . . .
H14C H 0.1630 0.6175 0.8401 0.031 Uiso 1 1 calc R U . . .
C15C C 0.2007(2) 0.5740(5) 0.7768(2) 0.0188(11) Uani 1 1 d . . . . .
H15C H 0.1923 0.5076 0.7792 0.023 Uiso 1 1 calc R U . . .
C16C C 0.2799(3) 0.4693(5) 0.4826(3) 0.0268(14) Uani 1 1 d . . . . .
H16G H 0.2734 0.4456 0.4429 0.040 Uiso 1 1 calc R U . . .
H16H H 0.3116 0.4379 0.5049 0.040 Uiso 1 1 calc R U . . .
H16I H 0.2854 0.5392 0.4828 0.040 Uiso 1 1 calc R U . . .
C17C C 0.2163(3) 0.3086(5) 0.5125(3) 0.0284(15) Uani 1 1 d . . . . .
C18C C 0.1616(5) 0.2827(7) 0.5239(5) 0.065(3) Uani 1 1 d . . . . .
H18D H 0.1520 0.2176 0.5094 0.098 Uiso 1 1 calc R U . . .
H18E H 0.1352 0.3288 0.5041 0.098 Uiso 1 1 calc R U . . .
H18F H 0.1623 0.2850 0.5653 0.098 Uiso 1 1 calc R U . . .
C19C C 0.2185(3) 0.2713(6) 0.4518(3) 0.0340(17) Uani 1 1 d . . . . .
H19D H 0.2124 0.2015 0.4502 0.051 Uiso 1 1 calc R U . . .
H19E H 0.2536 0.2853 0.4432 0.051 Uiso 1 1 calc R U . . .
H19F H 0.1909 0.3034 0.4235 0.051 Uiso 1 1 calc R U . . .
C20C C 0.2607(5) 0.2637(6) 0.5560(4) 0.077(4) Uani 1 1 d . . . . .
H20D H 0.2575 0.1933 0.5540 0.115 Uiso 1 1 calc R U . . .
H20E H 0.2582 0.2854 0.5948 0.115 Uiso 1 1 calc R U . . .
H20F H 0.2951 0.2831 0.5476 0.115 Uiso 1 1 calc R U . . .
C21C C 0.1045(3) 0.4598(5) 0.6311(3) 0.0276(14) Uani 1 1 d . . . . .
H21G H 0.0659 0.4702 0.6211 0.041 Uiso 1 1 calc R U . . .
H21H H 0.1175 0.4762 0.6716 0.041 Uiso 1 1 calc R U . . .
H21I H 0.1124 0.3920 0.6247 0.041 Uiso 1 1 calc R U . . .
C22C C 0.1106(2) 0.6575(5) 0.5948(3) 0.0250(12) Uani 1 1 d . . . . .
C23C C 0.1488(3) 0.7326(5) 0.5795(3) 0.0327(16) Uani 1 1 d . . . . .
H23D H 0.1343 0.7972 0.5830 0.049 Uiso 1 1 calc R U . . .
H23E H 0.1534 0.7223 0.5399 0.049 Uiso 1 1 calc R U . . .
H23F H 0.1833 0.7266 0.6058 0.049 Uiso 1 1 calc R U . . .
C24C C 0.1042(3) 0.6735(5) 0.6583(3) 0.0292(15) Uani 1 1 d . . . . .
H24D H 0.0988 0.7423 0.6648 0.044 Uiso 1 1 calc R U . . .
H24E H 0.1365 0.6514 0.6846 0.044 Uiso 1 1 calc R U . . .
H24F H 0.0735 0.6370 0.6655 0.044 Uiso 1 1 calc R U . . .
C25C C 0.0555(3) 0.6706(6) 0.5565(3) 0.0327(16) Uani 1 1 d . . . . .
H25D H 0.0405 0.7325 0.5652 0.049 Uiso 1 1 calc R U . . .
H25E H 0.0321 0.6182 0.5638 0.049 Uiso 1 1 calc R U . . .
H25F H 0.0587 0.6693 0.5160 0.049 Uiso 1 1 calc R U . . .
C1S C 0.5000 0.8627(13) 0.5000 0.034(4) Uani 0.6 2 d DS TU P B 1
H1S1 H 0.4681 0.9045 0.4945 0.041 Uiso 0.3 1 calc R U P B 1
H1S2 H 0.5319 0.9045 0.5055 0.041 Uiso 0.3 1 calc R U P B 1
Cl1S Cl 0.5022(3) 0.7882(5) 0.5616(2) 0.0425(17) Uani 0.6 1 d D U P B 1
C1S' C 0.498(3) 0.8562(19) 0.5144(11) 0.036(6) Uani 0.2 1 d D U P C -2
H1S3 H 0.4705 0.9075 0.5078 0.043 Uiso 0.2 1 calc R U P C -2
H1S4 H 0.5330 0.8860 0.5141 0.043 Uiso 0.2 1 calc R U P C -2
Cl1' Cl 0.4833(8) 0.7674(14) 0.4591(8) 0.061(5) Uani 0.2 1 d D U P C -2
Cl2' Cl 0.4988(10) 0.7993(17) 0.5823(8) 0.041(4) Uani 0.2 1 d D U P C -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
Pd1A C9A 2.213(5) . ?
Pd1A C8A 2.214(5) . ?
Pd1A C7A 2.288(5) . ?
Pd1A P2A 2.2889(14) . ?
Pd1A P1A 2.2944(15) . ?
P1A O1' 1.565(6) . ?
P1A O1A 1.615(6) . ?
P1A C17A 1.716(11) . ?
P1A C16A 1.801(7) . ?
P1A C17' 2.010(11) . ?
P2A O2A 1.523(16) . ?
P2A O2' 1.622(15) . ?
P2A C21A 1.809(7) . ?
P2A C22A 1.828(14) . ?
P2A C22' 1.882(15) . ?
O1A B1A 1.480(11) . ?
O2A B1A 1.472(12) . ?
B1A F1A 1.388(13) . ?
B1A F2A 1.397(11) . ?
O1' B1' 1.477(11) . ?
O2' B1' 1.470(12) . ?
B1' F1' 1.388(12) . ?
B1' F2' 1.396(12) . ?
C1A C6A 1.392(8) . ?
C1A C2A 1.405(8) . ?
C1A C7A 1.474(8) . ?
C2A C3A 1.376(8) . ?
C3A C4A 1.388(9) . ?
C4A C5A 1.402(9) . ?
C5A C6A 1.379(8) . ?
C7A C8A 1.402(8) . ?
C8A C9A 1.428(8) . ?
C9A C10A 1.470(8) . ?
C10A C15A 1.394(9) . ?
C10A C11A 1.397(9) . ?
C11A C12A 1.388(9) . ?
C12A C13A 1.388(11) . ?
C13A C14A 1.383(12) . ?
C14A C15A 1.415(10) . ?
C17A C18A 1.504(15) . ?
C17A C19A 1.513(13) . ?
C17A C20A 1.552(15) . ?
C17' C18' 1.502(14) . ?
C17' C19' 1.513(13) . ?
C17' C20' 1.553(15) . ?
C22A C24A 1.511(17) . ?
C22A C23A 1.525(13) . ?
C22A C25A 1.553(18) . ?
C22' C24' 1.506(17) . ?
C22' C23' 1.524(13) . ?
C22' C25' 1.556(19) . ?
Pd1B C8B 2.196(6) . ?
Pd1B C7B 2.210(6) . ?
Pd1B C9B 2.269(6) . ?
Pd1B P1B 2.2862(15) . ?
Pd1B P2B 2.2898(15) . ?
P1B O1B 1.582(4) . ?
P1B C16B 1.808(6) . ?
P1B C17B 1.857(6) . ?
P2B O2B 1.585(4) . ?
P2B C21B 1.797(7) . ?
P2B C22B 1.853(6) . ?
O1B B1B 1.465(8) . ?
O2B B1B 1.449(8) . ?
B1B F2B 1.401(8) . ?
B1B F1B 1.404(7) . ?
C1B C6B 1.405(9) . ?
C1B C2B 1.413(8) . ?
C1B C7B 1.475(8) . ?
C2B C3B 1.387(9) . ?
C3B C4B 1.386(10) . ?
C4B C5B 1.383(9) . ?
C5B C6B 1.375(9) . ?
C7B C8B 1.408(8) . ?
C8B C9B 1.398(8) . ?
C9B C10B 1.455(8) . ?
C10B C15B 1.398(8) . ?
C10B C11B 1.399(8) . ?
C11B C12B 1.386(9) . ?
C12B C13B 1.376(10) . ?
C13B C14B 1.390(9) . ?
C14B C15B 1.376(9) . ?
C17B C20B 1.506(10) . ?
C17B C18B 1.511(11) . ?
C17B C19B 1.525(9) . ?
C22B C23B 1.525(11) . ?
C22B C25B 1.540(9) . ?
C22B C24B 1.541(10) . ?
Pd1C C8C 2.226(6) . ?
Pd1C C7C 2.241(6) . ?
Pd1C C9C 2.265(5) . ?
Pd1C P1C 2.2923(15) . ?
Pd1C P2C 2.3027(16) . ?
P1C O1C 1.566(5) . ?
P1C C16C 1.821(6) . ?
P1C C17C 1.854(7) . ?
P2C O2C 1.589(4) . ?
P2C C21C 1.800(6) . ?
P2C C22C 1.852(7) . ?
O1C B1C 1.472(9) . ?
O2C B1C 1.500(8) . ?
B1C F1C 1.359(9) . ?
B1C F2C 1.378(9) . ?
C1C C6C 1.388(9) . ?
C1C C2C 1.415(9) . ?
C1C C7C 1.486(8) . ?
C2C C3C 1.393(10) . ?
C3C C4C 1.353(14) . ?
C4C C5C 1.408(13) . ?
C5C C6C 1.399(9) . ?
C7C C8C 1.403(8) . ?
C8C C9C 1.402(8) . ?
C9C C10C 1.475(8) . ?
C10C C11C 1.394(9) . ?
C10C C15C 1.403(8) . ?
C11C C12C 1.390(9) . ?
C12C C13C 1.405(10) . ?
C13C C14C 1.376(10) . ?
C14C C15C 1.386(9) . ?
C17C C20C 1.511(11) . ?
C17C C18C 1.521(12) . ?
C17C C19C 1.541(9) . ?
C22C C23C 1.521(10) . ?
C22C C25C 1.529(9) . ?
C22C C24C 1.562(9) . ?
C1S Cl1S 1.779(10) 2_656 ?
C1S Cl1S 1.779(10) . ?
C1S' Cl1' 1.783(14) . ?
C1S' Cl2' 1.790(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
C9A Pd1A C8A 37.6(2) . . ?
C9A Pd1A C7A 65.9(2) . . ?
C8A Pd1A C7A 36.2(2) . . ?
C9A Pd1A P2A 99.40(15) . . ?
C8A Pd1A P2A 134.49(15) . . ?
C7A Pd1A P2A 161.73(15) . . ?
C9A Pd1A P1A 168.28(15) . . ?
C8A Pd1A P1A 132.48(15) . . ?
C7A Pd1A P1A 102.45(16) . . ?
P2A Pd1A P1A 91.76(5) . . ?
O1A P1A C17A 109.1(5) . . ?
O1' P1A C16A 109.0(4) . . ?
O1A P1A C16A 93.6(4) . . ?
C17A P1A C16A 113.7(5) . . ?
O1' P1A C17' 99.5(5) . . ?
C16A P1A C17' 99.8(4) . . ?
O1' P1A Pd1A 118.2(3) . . ?
O1A P1A Pd1A 109.6(3) . . ?
C17A P1A Pd1A 116.8(4) . . ?
C16A P1A Pd1A 111.5(2) . . ?
C17' P1A Pd1A 116.8(3) . . ?
O2A P2A C21A 101.8(5) . . ?
O2' P2A C21A 101.0(5) . . ?
O2A P2A C22A 107.7(7) . . ?
C21A P2A C22A 99.6(5) . . ?
O2' P2A C22' 101.1(7) . . ?
C21A P2A C22' 111.0(6) . . ?
O2A P2A Pd1A 115.7(5) . . ?
O2' P2A Pd1A 116.3(4) . . ?
C21A P2A Pd1A 115.3(2) . . ?
C22A P2A Pd1A 114.8(5) . . ?
C22' P2A Pd1A 111.0(5) . . ?
B1A O1A P1A 132.2(7) . . ?
B1A O2A P2A 128.4(11) . . ?
F1A B1A F2A 108.7(10) . . ?
F1A B1A O2A 107.4(10) . . ?
F2A B1A O2A 109.3(9) . . ?
F1A B1A O1A 110.1(9) . . ?
F2A B1A O1A 108.8(8) . . ?
O2A B1A O1A 112.4(8) . . ?
B1' O1' P1A 124.2(6) . . ?
B1' O2' P2A 130.2(10) . . ?
F1' B1' F2' 108.7(10) . . ?
F1' B1' O2' 107.4(9) . . ?
F2' B1' O2' 109.5(9) . . ?
F1' B1' O1' 110.7(8) . . ?
F2' B1' O1' 107.6(9) . . ?
O2' B1' O1' 112.9(8) . . ?
C6A C1A C2A 117.9(5) . . ?
C6A C1A C7A 123.9(5) . . ?
C2A C1A C7A 118.2(5) . . ?
C3A C2A C1A 121.2(6) . . ?
C2A C3A C4A 120.3(6) . . ?
C3A C4A C5A 119.1(5) . . ?
C6A C5A C4A 120.2(6) . . ?
C5A C6A C1A 121.2(6) . . ?
C8A C7A C1A 124.8(5) . . ?
C8A C7A Pd1A 69.0(3) . . ?
C1A C7A Pd1A 129.7(4) . . ?
C7A C8A C9A 119.8(5) . . ?
C7A C8A Pd1A 74.8(3) . . ?
C9A C8A Pd1A 71.1(3) . . ?
C8A C9A C10A 121.2(5) . . ?
C8A C9A Pd1A 71.2(3) . . ?
C10A C9A Pd1A 122.6(4) . . ?
C15A C10A C11A 118.9(6) . . ?
C15A C10A C9A 118.4(6) . . ?
C11A C10A C9A 122.6(5) . . ?
C12A C11A C10A 120.7(6) . . ?
C11A C12A C13A 120.6(7) . . ?
C14A C13A C12A 119.7(7) . . ?
C13A C14A C15A 120.1(7) . . ?
C10A C15A C14A 120.1(7) . . ?
C18A C17A C19A 109.0(10) . . ?
C18A C17A C20A 110.2(11) . . ?
C19A C17A C20A 109.6(9) . . ?
C18A C17A P1A 111.2(9) . . ?
C19A C17A P1A 109.7(8) . . ?
C20A C17A P1A 107.0(9) . . ?
C18' C17' C19' 109.2(10) . . ?
C18' C17' C20' 109.9(10) . . ?
C19' C17' C20' 109.6(10) . . ?
C18' C17' P1A 108.9(8) . . ?
C19' C17' P1A 108.6(7) . . ?
C20' C17' P1A 110.4(9) . . ?
C24A C22A C23A 112.0(12) . . ?
C24A C22A C25A 109.7(9) . . ?
C23A C22A C25A 107.6(11) . . ?
C24A C22A P2A 108.3(13) . . ?
C23A C22A P2A 111.5(9) . . ?
C25A C22A P2A 107.7(9) . . ?
C24' C22' C23' 112.1(12) . . ?
C24' C22' C25' 109.8(9) . . ?
C23' C22' C25' 107.8(11) . . ?
C24' C22' P2A 108.0(9) . . ?
C23' C22' P2A 108.4(10) . . ?
C25' C22' P2A 110.7(13) . . ?
C8B Pd1B C7B 37.3(2) . . ?
C8B Pd1B C9B 36.5(2) . . ?
C7B Pd1B C9B 66.0(2) . . ?
C8B Pd1B P1B 136.41(16) . . ?
C7B Pd1B P1B 100.66(15) . . ?
C9B Pd1B P1B 159.98(16) . . ?
C8B Pd1B P2B 129.23(16) . . ?
C7B Pd1B P2B 166.36(15) . . ?
C9B Pd1B P2B 103.15(16) . . ?
P1B Pd1B P2B 91.93(5) . . ?
O1B P1B C16B 100.3(3) . . ?
O1B P1B C17B 105.0(3) . . ?
C16B P1B C17B 106.3(3) . . ?
O1B P1B Pd1B 115.43(16) . . ?
C16B P1B Pd1B 115.9(2) . . ?
C17B P1B Pd1B 112.5(2) . . ?
O2B P2B C21B 101.3(3) . . ?
O2B P2B C22B 105.9(2) . . ?
C21B P2B C22B 105.6(3) . . ?
O2B P2B Pd1B 115.41(17) . . ?
C21B P2B Pd1B 116.7(2) . . ?
C22B P2B Pd1B 110.8(2) . . ?
B1B O1B P1B 133.5(4) . . ?
B1B O2B P2B 132.7(4) . . ?
F2B B1B F1B 107.7(5) . . ?
F2B B1B O2B 109.6(5) . . ?
F1B B1B O2B 108.0(5) . . ?
F2B B1B O1B 106.4(5) . . ?
F1B B1B O1B 109.9(5) . . ?
O2B B1B O1B 115.0(5) . . ?
C6B C1B C2B 117.7(5) . . ?
C6B C1B C7B 120.8(5) . . ?
C2B C1B C7B 121.5(5) . . ?
C3B C2B C1B 119.9(6) . . ?
C4B C3B C2B 121.4(6) . . ?
C5B C4B C3B 118.8(6) . . ?
C6B C5B C4B 120.8(6) . . ?
C5B C6B C1B 121.2(6) . . ?
C8B C7B C1B 122.9(5) . . ?
C8B C7B Pd1B 70.8(3) . . ?
C1B C7B Pd1B 119.3(4) . . ?
C9B C8B C7B 120.7(5) . . ?
C9B C8B Pd1B 74.6(3) . . ?
C7B C8B Pd1B 71.9(3) . . ?
C8B C9B C10B 126.8(5) . . ?
C8B C9B Pd1B 68.9(3) . . ?
C10B C9B Pd1B 130.6(4) . . ?
C15B C10B C11B 117.4(5) . . ?
C15B C10B C9B 124.4(6) . . ?
C11B C10B C9B 118.2(5) . . ?
C12B C11B C10B 122.1(6) . . ?
C13B C12B C11B 119.4(6) . . ?
C12B C13B C14B 119.4(6) . . ?
C15B C14B C13B 121.2(6) . . ?
C14B C15B C10B 120.4(6) . . ?
C20B C17B C18B 111.4(7) . . ?
C20B C17B C19B 109.7(6) . . ?
C18B C17B C19B 107.6(6) . . ?
C20B C17B P1B 110.3(5) . . ?
C18B C17B P1B 107.0(5) . . ?
C19B C17B P1B 110.7(4) . . ?
C23B C22B C25B 107.4(6) . . ?
C23B C22B C24B 110.9(6) . . ?
C25B C22B C24B 111.4(6) . . ?
C23B C22B P2B 107.9(5) . . ?
C25B C22B P2B 108.5(4) . . ?
C24B C22B P2B 110.5(5) . . ?
C8C Pd1C C7C 36.6(2) . . ?
C8C Pd1C C9C 36.4(2) . . ?
C7C Pd1C C9C 65.1(2) . . ?
C8C Pd1C P1C 133.08(15) . . ?
C7C Pd1C P1C 99.63(14) . . ?
C9C Pd1C P1C 162.45(15) . . ?
C8C Pd1C P2C 134.66(15) . . ?
C7C Pd1C P2C 165.71(14) . . ?
C9C Pd1C P2C 102.22(15) . . ?
P1C Pd1C P2C 91.66(6) . . ?
O1C P1C C16C 100.4(3) . . ?
O1C P1C C17C 104.7(3) . . ?
C16C P1C C17C 105.7(3) . . ?
O1C P1C Pd1C 116.95(18) . . ?
C16C P1C Pd1C 114.4(2) . . ?
C17C P1C Pd1C 113.3(2) . . ?
O2C P2C C21C 101.1(3) . . ?
O2C P2C C22C 104.6(3) . . ?
C21C P2C C22C 104.5(3) . . ?
O2C P2C Pd1C 112.96(17) . . ?
C21C P2C Pd1C 110.2(2) . . ?
C22C P2C Pd1C 121.3(2) . . ?
B1C O1C P1C 132.3(4) . . ?
B1C O2C P2C 127.8(4) . . ?
F1C B1C F2C 109.9(6) . . ?
F1C B1C O1C 109.0(6) . . ?
F2C B1C O1C 109.6(6) . . ?
F1C B1C O2C 106.4(6) . . ?
F2C B1C O2C 110.8(6) . . ?
O1C B1C O2C 111.0(5) . . ?
C6C C1C C2C 118.9(6) . . ?
C6C C1C C7C 122.9(6) . . ?
C2C C1C C7C 118.1(6) . . ?
C3C C2C C1C 120.0(7) . . ?
C4C C3C C2C 120.8(8) . . ?
C3C C4C C5C 120.5(7) . . ?
C6C C5C C4C 119.5(7) . . ?
C1C C6C C5C 120.4(7) . . ?
C8C C7C C1C 124.2(6) . . ?
C8C C7C Pd1C 71.1(3) . . ?
C1C C7C Pd1C 126.4(4) . . ?
C9C C8C C7C 119.7(6) . . ?
C9C C8C Pd1C 73.3(3) . . ?
C7C C8C Pd1C 72.3(3) . . ?
C8C C9C C10C 123.7(5) . . ?
C8C C9C Pd1C 70.3(3) . . ?
C10C C9C Pd1C 129.9(4) . . ?
C11C C10C C15C 118.3(5) . . ?
C11C C10C C9C 123.9(5) . . ?
C15C C10C C9C 117.8(6) . . ?
C12C C11C C10C 121.2(6) . . ?
C11C C12C C13C 119.6(6) . . ?
C14C C13C C12C 119.4(6) . . ?
C13C C14C C15C 120.9(6) . . ?
C14C C15C C10C 120.6(6) . . ?
C20C C17C C18C 112.2(9) . . ?
C20C C17C C19C 109.7(7) . . ?
C18C C17C C19C 106.9(7) . . ?
C20C C17C P1C 110.0(5) . . ?
C18C C17C P1C 108.0(5) . . ?
C19C C17C P1C 110.0(5) . . ?
C23C C22C C25C 109.8(6) . . ?
C23C C22C C24C 109.0(6) . . ?
C25C C22C C24C 107.2(5) . . ?
C23C C22C P2C 109.7(4) . . ?
C25C C22C P2C 111.0(5) . . ?
C24C C22C P2C 110.0(5) . . ?
Cl1S C1S Cl1S 109.0(10) 2_656 . ?
Cl1' C1S' Cl2' 108.6(15) . . ?

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
C17A P1A O1A B1A 74.2(11) . . . . ?
C16A P1A O1A B1A -169.1(10) . . . . ?
Pd1A P1A O1A B1A -54.8(10) . . . . ?
C21A P2A O2A B1A -179.8(11) . . . . ?
C22A P2A O2A B1A 75.9(13) . . . . ?
Pd1A P2A O2A B1A -54.0(14) . . . . ?
P2A O2A B1A F1A 154.2(12) . . . . ?
P2A O2A B1A F2A -88.1(13) . . . . ?
P2A O2A B1A O1A 32.9(15) . . . . ?
P1A O1A B1A F1A -87.0(13) . . . . ?
P1A O1A B1A F2A 154.0(8) . . . . ?
P1A O1A B1A O2A 32.8(14) . . . . ?
C16A P1A O1' B1' -164.8(8) . . . . ?
C17' P1A O1' B1' 91.4(9) . . . . ?
Pd1A P1A O1' B1' -36.2(9) . . . . ?
C21A P2A O2' B1' -125.3(12) . . . . ?
C22' P2A O2' B1' 120.5(13) . . . . ?
Pd1A P2A O2' B1' 0.2(15) . . . . ?
P2A O2' B1' F1' 79.0(14) . . . . ?
P2A O2' B1' F2' -163.1(13) . . . . ?
P2A O2' B1' O1' -43.3(16) . . . . ?
P1A O1' B1' F1' -56.2(11) . . . . ?
P1A O1' B1' F2' -174.8(9) . . . . ?
P1A O1' B1' O2' 64.3(12) . . . . ?
C6A C1A C2A C3A 0.9(9) . . . . ?
C7A C1A C2A C3A 179.5(5) . . . . ?
C1A C2A C3A C4A 0.9(9) . . . . ?
C2A C3A C4A C5A -2.1(9) . . . . ?
C3A C4A C5A C6A 1.5(9) . . . . ?
C4A C5A C6A C1A 0.3(9) . . . . ?
C2A C1A C6A C5A -1.4(9) . . . . ?
C7A C1A C6A C5A 180.0(6) . . . . ?
C6A C1A C7A C8A 18.7(9) . . . . ?
C2A C1A C7A C8A -159.9(5) . . . . ?
C6A C1A C7A Pd1A -71.9(7) . . . . ?
C2A C1A C7A Pd1A 109.5(6) . . . . ?
C1A C7A C8A C9A 178.4(5) . . . . ?
Pd1A C7A C8A C9A -57.1(4) . . . . ?
C1A C7A C8A Pd1A -124.4(5) . . . . ?
C7A C8A C9A C10A 176.3(5) . . . . ?
Pd1A C8A C9A C10A 117.4(5) . . . . ?
C7A C8A C9A Pd1A 58.9(5) . . . . ?
C8A C9A C10A C15A 149.6(6) . . . . ?
Pd1A C9A C10A C15A -123.8(5) . . . . ?
C8A C9A C10A C11A -31.8(8) . . . . ?
Pd1A C9A C10A C11A 54.8(7) . . . . ?
C15A C10A C11A C12A 0.3(8) . . . . ?
C9A C10A C11A C12A -178.3(5) . . . . ?
C10A C11A C12A C13A 0.5(9) . . . . ?
C11A C12A C13A C14A -0.8(10) . . . . ?
C12A C13A C14A C15A 0.3(10) . . . . ?
C11A C10A C15A C14A -0.8(9) . . . . ?
C9A C10A C15A C14A 177.9(6) . . . . ?
C13A C14A C15A C10A 0.5(10) . . . . ?
O1A P1A C17A C18A 44.7(11) . . . . ?
C16A P1A C17A C18A -58.3(11) . . . . ?
Pd1A P1A C17A C18A 169.6(9) . . . . ?
O1A P1A C17A C19A 165.4(8) . . . . ?
C16A P1A C17A C19A 62.4(10) . . . . ?
Pd1A P1A C17A C19A -69.7(10) . . . . ?
O1A P1A C17A C20A -75.7(8) . . . . ?
C16A P1A C17A C20A -178.7(7) . . . . ?
Pd1A P1A C17A C20A 49.2(8) . . . . ?
O2A P2A C22A C24A 39.6(12) . . . . ?
C21A P2A C22A C24A -66.2(10) . . . . ?
Pd1A P2A C22A C24A 170.1(9) . . . . ?
O2A P2A C22A C23A 163.3(10) . . . . ?
C21A P2A C22A C23A 57.5(11) . . . . ?
Pd1A P2A C22A C23A -66.3(11) . . . . ?
O2A P2A C22A C25A -78.9(10) . . . . ?
C21A P2A C22A C25A 175.3(8) . . . . ?
Pd1A P2A C22A C25A 51.5(10) . . . . ?
O2' P2A C22' C24' -56.0(12) . . . . ?
C21A P2A C22' C24' -162.4(9) . . . . ?
Pd1A P2A C22' C24' 68.0(11) . . . . ?
O2' P2A C22' C23' -177.6(10) . . . . ?
C21A P2A C22' C23' 76.0(11) . . . . ?
Pd1A P2A C22' C23' -53.7(11) . . . . ?
O2' P2A C22' C25' 64.3(10) . . . . ?
C21A P2A C22' C25' -42.2(10) . . . . ?
Pd1A P2A C22' C25' -171.8(9) . . . . ?
C16B P1B O1B B1B -162.6(5) . . . . ?
C17B P1B O1B B1B 87.2(6) . . . . ?
Pd1B P1B O1B B1B -37.3(6) . . . . ?
C21B P2B O2B B1B -167.5(5) . . . . ?
C22B P2B O2B B1B 82.5(6) . . . . ?
Pd1B P2B O2B B1B -40.5(6) . . . . ?
P2B O2B B1B F2B -104.4(6) . . . . ?
P2B O2B B1B F1B 138.6(4) . . . . ?
P2B O2B B1B O1B 15.4(8) . . . . ?
P1B O1B B1B F2B 153.3(4) . . . . ?
P1B O1B B1B F1B -90.4(6) . . . . ?
P1B O1B B1B O2B 31.8(8) . . . . ?
C6B C1B C2B C3B -0.1(8) . . . . ?
C7B C1B C2B C3B -179.6(5) . . . . ?
C1B C2B C3B C4B 2.0(9) . . . . ?
C2B C3B C4B C5B -1.0(9) . . . . ?
C3B C4B C5B C6B -1.9(10) . . . . ?
C4B C5B C6B C1B 3.8(10) . . . . ?
C2B C1B C6B C5B -2.7(9) . . . . ?
C7B C1B C6B C5B 176.8(5) . . . . ?
C6B C1B C7B C8B 152.6(6) . . . . ?
C2B C1B C7B C8B -27.9(8) . . . . ?
C6B C1B C7B Pd1B -122.3(5) . . . . ?
C2B C1B C7B Pd1B 57.2(6) . . . . ?
C1B C7B C8B C9B 171.9(5) . . . . ?
Pd1B C7B C8B C9B 58.8(5) . . . . ?
C1B C7B C8B Pd1B 113.1(5) . . . . ?
C7B C8B C9B C10B 176.9(5) . . . . ?
Pd1B C8B C9B C10B -125.6(6) . . . . ?
C7B C8B C9B Pd1B -57.5(5) . . . . ?
C8B C9B C10B C15B 13.9(10) . . . . ?
Pd1B C9B C10B C15B -79.0(7) . . . . ?
C8B C9B C10B C11B -166.0(6) . . . . ?
Pd1B C9B C10B C11B 101.1(6) . . . . ?
C15B C10B C11B C12B 1.2(9) . . . . ?
C9B C10B C11B C12B -178.8(6) . . . . ?
C10B C11B C12B C13B 0.0(10) . . . . ?
C11B C12B C13B C14B -0.1(11) . . . . ?
C12B C13B C14B C15B -1.0(12) . . . . ?
C13B C14B C15B C10B 2.3(11) . . . . ?
C11B C10B C15B C14B -2.3(10) . . . . ?
C9B C10B C15B C14B 177.7(6) . . . . ?
O1B P1B C17B C20B 39.1(6) . . . . ?
C16B P1B C17B C20B -66.7(6) . . . . ?
Pd1B P1B C17B C20B 165.4(5) . . . . ?
O1B P1B C17B C18B -82.3(6) . . . . ?
C16B P1B C17B C18B 171.9(5) . . . . ?
Pd1B P1B C17B C18B 44.0(6) . . . . ?
O1B P1B C17B C19B 160.8(5) . . . . ?
C16B P1B C17B C19B 55.0(6) . . . . ?
Pd1B P1B C17B C19B -72.9(5) . . . . ?
O2B P2B C22B C23B -76.2(5) . . . . ?
C21B P2B C22B C23B 176.9(4) . . . . ?
Pd1B P2B C22B C23B 49.6(5) . . . . ?
O2B P2B C22B C25B 167.7(5) . . . . ?
C21B P2B C22B C25B 60.8(6) . . . . ?
Pd1B P2B C22B C25B -66.5(6) . . . . ?
O2B P2B C22B C24B 45.3(6) . . . . ?
C21B P2B C22B C24B -61.7(6) . . . . ?
Pd1B P2B C22B C24B 171.1(5) . . . . ?
C16C P1C O1C B1C -147.3(7) . . . . ?
C17C P1C O1C B1C 103.3(7) . . . . ?
Pd1C P1C O1C B1C -23.0(7) . . . . ?
C21C P2C O2C B1C -166.3(6) . . . . ?
C22C P2C O2C B1C 85.3(6) . . . . ?
Pd1C P2C O2C B1C -48.6(6) . . . . ?
P1C O1C B1C F1C -135.9(5) . . . . ?
P1C O1C B1C F2C 103.7(6) . . . . ?
P1C O1C B1C O2C -19.0(9) . . . . ?
P2C O2C B1C F1C -178.5(4) . . . . ?
P2C O2C B1C F2C -59.1(8) . . . . ?
P2C O2C B1C O1C 63.0(8) . . . . ?
C6C C1C C2C C3C 0.9(10) . . . . ?
C7C C1C C2C C3C 178.7(6) . . . . ?
C1C C2C C3C C4C -1.1(12) . . . . ?
C2C C3C C4C C5C 0.8(13) . . . . ?
C3C C4C C5C C6C -0.2(12) . . . . ?
C2C C1C C6C C5C -0.4(10) . . . . ?
C7C C1C C6C C5C -178.0(6) . . . . ?
C4C C5C C6C C1C 0.0(10) . . . . ?
C6C C1C C7C C8C -29.9(9) . . . . ?
C2C C1C C7C C8C 152.4(6) . . . . ?
C6C C1C C7C Pd1C 60.9(8) . . . . ?
C2C C1C C7C Pd1C -116.8(6) . . . . ?
C1C C7C C8C C9C 179.7(5) . . . . ?
Pd1C C7C C8C C9C 58.0(5) . . . . ?
C1C C7C C8C Pd1C 121.7(6) . . . . ?
C7C C8C C9C C10C 177.0(5) . . . . ?
Pd1C C8C C9C C10C -125.5(5) . . . . ?
C7C C8C C9C Pd1C -57.5(5) . . . . ?
C8C C9C C10C C11C 23.2(9) . . . . ?
Pd1C C9C C10C C11C -68.4(8) . . . . ?
C8C C9C C10C C15C -155.6(6) . . . . ?
Pd1C C9C C10C C15C 112.8(6) . . . . ?
C15C C10C C11C C12C -0.5(9) . . . . ?
C9C C10C C11C C12C -179.3(6) . . . . ?
C10C C11C C12C C13C 1.0(10) . . . . ?
C11C C12C C13C C14C -0.4(10) . . . . ?
C12C C13C C14C C15C -0.7(10) . . . . ?
C13C C14C C15C C10C 1.1(9) . . . . ?
C11C C10C C15C C14C -0.5(9) . . . . ?
C9C C10C C15C C14C 178.4(5) . . . . ?
O1C P1C C17C C20C 177.4(7) . . . . ?
C16C P1C C17C C20C 71.9(7) . . . . ?
Pd1C P1C C17C C20C -54.0(7) . . . . ?
O1C P1C C17C C18C -59.8(7) . . . . ?
C16C P1C C17C C18C -165.3(6) . . . . ?
Pd1C P1C C17C C18C 68.7(7) . . . . ?
O1C P1C C17C C19C 56.5(6) . . . . ?
C16C P1C C17C C19C -49.0(6) . . . . ?
Pd1C P1C C17C C19C -175.0(4) . . . . ?
O2C P2C C22C C23C -96.1(5) . . . . ?
C21C P2C C22C C23C 158.1(5) . . . . ?
Pd1C P2C C22C C23C 33.0(5) . . . . ?
O2C P2C C22C C25C 25.4(5) . . . . ?
C21C P2C C22C C25C -80.4(5) . . . . ?
Pd1C P2C C22C C25C 154.5(4) . . . . ?
O2C P2C C22C C24C 143.9(4) . . . . ?
C21C P2C C22C C24C 38.1(5) . . . . ?
Pd1C P2C C22C C24C -87.0(5) . . . . ?

_refine_diff_density_max         0.858
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.121
####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 1828255'
_audit_update_record             
;
2018-03-07 deposited with the CCDC.
2018-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H26 Cl2 O P Ru'
_chemical_formula_weight         425.30
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'
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'
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'

_symmetry_cell_setting           Triclinic
_space_group_IT_number           1
_symmetry_space_group_name_H-M   P1
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.3177(4)
_cell_length_b                   12.7035(4)
_cell_length_c                   15.0982(6)
_cell_angle_alpha                85.9475(12)
_cell_angle_beta                 81.7449(12)
_cell_angle_gamma                71.2831(10)
_cell_volume                     1854.22(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      31.08

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.214
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            35696
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.363
_diffrn_reflns_theta_max         32.390
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.625
_diffrn_reflns_point_group_measured_fraction_full 0.757
_reflns_number_total             16631
_reflns_number_gt                14107
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.364
_reflns_Friedel_fraction_max     0.334
_reflns_Friedel_fraction_full    0.516

_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.
;

_computing_data_collection       'Bruker APEX2 v2014.9-0'
_computing_cell_refinement       'Bruker APEX2 v2014.9-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+1.1422P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3708 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_chemical_absolute_configuration ad
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_number_reflns         16631
_refine_ls_number_parameters     1298
_refine_ls_number_restraints     1647
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ru1A Ru 0.93391(5) 0.25289(4) 0.25796(4) 0.02459(12) Uani 1 1 d . . . . .
Cl1A Cl 1.17961(16) 0.17726(13) 0.26203(12) 0.0300(3) Uani 1 1 d . . . . .
Cl2A Cl 0.94173(17) 0.06277(13) 0.23682(14) 0.0362(4) Uani 1 1 d . . . . .
P1A P 0.98101(15) 0.25401(13) 0.10197(12) 0.0227(3) Uani 1 1 d . . . . .
O1A O 1.0884(4) 0.1372(3) 0.0665(3) 0.0292(10) Uani 1 1 d . . . . .
C1A C 0.936(2) 0.379(2) 0.3642(14) 0.034(4) Uani 0.58(3) 1 d D U P A 1
C2A C 0.8746(18) 0.4319(14) 0.2839(13) 0.025(3) Uani 0.58(3) 1 d D U P A 1
H2A H 0.9206 0.4792 0.2438 0.030 Uiso 0.58(3) 1 calc R U P A 1
C3A C 0.766(2) 0.4071(17) 0.2564(14) 0.031(3) Uani 0.58(3) 1 d D U P A 1
H3A H 0.7361 0.4385 0.1974 0.037 Uiso 0.58(3) 1 calc R U P A 1
C4A C 0.7085(13) 0.3251(12) 0.3025(10) 0.028(3) Uani 0.58(3) 1 d D U P A 1
C5A C 0.7764(19) 0.2720(15) 0.3789(12) 0.027(3) Uani 0.58(3) 1 d D U P A 1
H5A H 0.7567 0.2035 0.4055 0.032 Uiso 0.58(3) 1 calc R U P A 1
C6A C 0.882(2) 0.3010(18) 0.4101(14) 0.029(3) Uani 0.58(3) 1 d D U P A 1
H6A H 0.9369 0.2498 0.4544 0.034 Uiso 0.58(3) 1 calc R U P A 1
C7A C 1.057(3) 0.407(3) 0.388(2) 0.060(3) Uani 0.58(3) 1 d D U P A 1
H7AA H 1.0384 0.4304 0.4498 0.091 Uiso 0.58(3) 1 calc R U P A 1
H7AB H 1.0724 0.4670 0.3478 0.091 Uiso 0.58(3) 1 calc R U P A 1
H7AC H 1.1392 0.3410 0.3806 0.091 Uiso 0.58(3) 1 calc R U P A 1
C8A C 0.5919(12) 0.3082(13) 0.2693(10) 0.048(3) Uani 0.58(3) 1 d D U P A 1
H8A H 0.6081 0.3140 0.2024 0.057 Uiso 0.58(3) 1 calc R U P A 1
C9A C 0.4591(14) 0.3994(14) 0.2994(18) 0.043(5) Uani 0.58(3) 1 d D U P A 1
H9AA H 0.3803 0.3790 0.2858 0.065 Uiso 0.58(3) 1 calc R U P A 1
H9AB H 0.4600 0.4692 0.2677 0.065 Uiso 0.58(3) 1 calc R U P A 1
H9AC H 0.4513 0.4087 0.3640 0.065 Uiso 0.58(3) 1 calc R U P A 1
C10A C 0.581(2) 0.1954(12) 0.293(2) 0.093(8) Uani 0.58(3) 1 d D U P A 1
H10A H 0.5357 0.1733 0.2480 0.140 Uiso 0.58(3) 1 calc R U P A 1
H10B H 0.5271 0.1964 0.3519 0.140 Uiso 0.58(3) 1 calc R U P A 1
H10C H 0.6739 0.1422 0.2943 0.140 Uiso 0.58(3) 1 calc R U P A 1
C1A' C 0.918(3) 0.375(2) 0.3509(19) 0.029(4) Uani 0.42(3) 1 d D U P A 2
C2A' C 0.871(3) 0.287(2) 0.3991(16) 0.028(4) Uani 0.42(3) 1 d D U P A 2
H2A' H 0.9286 0.2385 0.4432 0.033 Uiso 0.42(3) 1 calc R U P A 2
C3A' C 0.771(3) 0.252(2) 0.3701(18) 0.036(5) Uani 0.42(3) 1 d D U P A 2
H3A' H 0.7628 0.1781 0.3932 0.043 Uiso 0.42(3) 1 calc R U P A 2
C4A' C 0.701(2) 0.3029(19) 0.2939(16) 0.048(5) Uani 0.42(3) 1 d D U P A 2
C5A' C 0.746(3) 0.394(2) 0.2521(17) 0.038(5) Uani 0.42(3) 1 d D U P A 2
H5A' H 0.7189 0.4207 0.1915 0.045 Uiso 0.42(3) 1 calc R U P A 2
C6A' C 0.846(3) 0.431(2) 0.282(2) 0.040(5) Uani 0.42(3) 1 d D U P A 2
H6A' H 0.8843 0.4835 0.2425 0.048 Uiso 0.42(3) 1 calc R U P A 2
C7A' C 1.030(5) 0.407(4) 0.384(3) 0.060(3) Uani 0.42(3) 1 d D U P A 2
H7'A H 0.9904 0.4612 0.4307 0.091 Uiso 0.42(3) 1 calc R U P A 2
H7'B H 1.0786 0.4387 0.3338 0.091 Uiso 0.42(3) 1 calc R U P A 2
H7'C H 1.0956 0.3401 0.4076 0.091 Uiso 0.42(3) 1 calc R U P A 2
C8A' C 0.5863(17) 0.2712(17) 0.2733(13) 0.048(3) Uani 0.42(3) 1 d D U P A 2
H8A' H 0.6041 0.2485 0.2095 0.057 Uiso 0.42(3) 1 calc R U P A 2
C9A' C 0.457(2) 0.3741(19) 0.286(3) 0.049(7) Uani 0.42(3) 1 d D U P A 2
H9'A H 0.3869 0.3657 0.2517 0.073 Uiso 0.42(3) 1 calc R U P A 2
H9'B H 0.4813 0.4407 0.2638 0.073 Uiso 0.42(3) 1 calc R U P A 2
H9'C H 0.4203 0.3814 0.3492 0.073 Uiso 0.42(3) 1 calc R U P A 2
C10R C 0.5677(19) 0.1771(16) 0.3323(13) 0.044(5) Uani 0.42(3) 1 d D U P A 2
H1'A H 0.5053 0.1455 0.3083 0.066 Uiso 0.42(3) 1 calc R U P A 2
H1'B H 0.5282 0.2040 0.3927 0.066 Uiso 0.42(3) 1 calc R U P A 2
H1'C H 0.6573 0.1198 0.3349 0.066 Uiso 0.42(3) 1 calc R U P A 2
C11A C 1.0562(5) 0.3528(4) 0.0382(4) 0.0266(13) Uani 1 1 d D . . . .
C12A C 1.1059(7) 0.3174(6) -0.0592(4) 0.0370(16) Uani 1 1 d D . . . .
H12A H 1.1479 0.3705 -0.0914 0.056 Uiso 1 1 calc R U . . .
H12B H 1.0273 0.3160 -0.0880 0.056 Uiso 1 1 calc R U . . .
H12C H 1.1743 0.2431 -0.0602 0.056 Uiso 1 1 calc R U . . .
C13A C 0.9474(7) 0.4694(5) 0.0385(5) 0.0371(16) Uani 1 1 d D . . . .
H13A H 0.9887 0.5224 0.0053 0.056 Uiso 1 1 calc R U . . .
H13B H 0.9152 0.4933 0.1003 0.056 Uiso 1 1 calc R U . . .
H13C H 0.8691 0.4666 0.0099 0.056 Uiso 1 1 calc R U . . .
C14A C 1.1787(6) 0.3610(6) 0.0830(5) 0.0368(15) Uani 1 1 d D . . . .
H14A H 1.2235 0.4093 0.0462 0.055 Uiso 1 1 calc R U . . .
H14B H 1.2454 0.2867 0.0885 0.055 Uiso 1 1 calc R U . . .
H14C H 1.1445 0.3921 0.1426 0.055 Uiso 1 1 calc R U . . .
C15A C 0.8278(6) 0.2635(5) 0.0514(5) 0.0301(14) Uani 1 1 d . . . . .
H15A H 0.8515 0.2573 -0.0136 0.045 Uiso 1 1 calc R U . . .
H15B H 0.7573 0.3352 0.0653 0.045 Uiso 1 1 calc R U . . .
H15C H 0.7919 0.2031 0.0754 0.045 Uiso 1 1 calc R U . . .
Ru1B Ru 0.05834(17) 0.05792(16) 0.60631(13) 0.0220(3) Uani 0.5 1 d . U P B 1
Cl1B Cl -0.1867(4) 0.1336(4) 0.6026(3) 0.0274(8) Uani 0.5 1 d . U P B 1
Cl2B Cl 0.0502(4) 0.2473(3) 0.6268(3) 0.0297(7) Uani 0.5 1 d . U P B 1
P1B P 0.0137(3) 0.0570(3) 0.7621(2) 0.0264(7) Uani 0.5 1 d D U P B 1
O1B O -0.0918(10) 0.1747(6) 0.7981(7) 0.035(2) Uani 0.5 1 d D U P B 1
C1B C 0.0640(10) -0.0753(9) 0.5126(8) 0.031(3) Uani 0.5 1 d D U P B 1
C2B C 0.1051(13) 0.0146(11) 0.4616(9) 0.027(3) Uani 0.5 1 d D U P B 1
H2B H 0.0423 0.0616 0.4193 0.032 Uiso 0.5 1 calc R U P B 1
C3B C 0.2036(16) 0.0541(12) 0.4870(10) 0.031(3) Uani 0.5 1 d D U P B 1
H3B H 0.2105 0.1266 0.4601 0.038 Uiso 0.5 1 calc R U P B 1
C4B C 0.2752(14) 0.0091(12) 0.5639(10) 0.037(3) Uani 0.5 1 d D U P B 1
C5B C 0.236(2) -0.0831(14) 0.6085(11) 0.031(3) Uani 0.5 1 d D U P B 1
H5B H 0.2688 -0.1092 0.6680 0.038 Uiso 0.5 1 calc R U P B 1
C6B C 0.1384(15) -0.1259(11) 0.5818(9) 0.030(3) Uani 0.5 1 d D U P B 1
H6B H 0.1016 -0.1763 0.6246 0.036 Uiso 0.5 1 calc R U P B 1
C7B C -0.0428(11) -0.1140(11) 0.4807(9) 0.043(3) Uani 0.5 1 d D U P B 1
H7BB H -0.0845 -0.1516 0.5302 0.064 Uiso 0.5 1 calc R U P B 1
H7BC H 0.0002 -0.1660 0.4319 0.064 Uiso 0.5 1 calc R U P B 1
H7BD H -0.1144 -0.0500 0.4589 0.064 Uiso 0.5 1 calc R U P B 1
C8B C 0.3806(14) 0.0537(13) 0.5834(11) 0.054(4) Uani 0.5 1 d D U P B 1
H8BA H 0.3496 0.1353 0.5687 0.082 Uiso 0.5 1 calc R U P B 1
C9B C 0.399(3) 0.039(3) 0.6810(12) 0.128(10) Uani 0.5 1 d D U P B 1
H9BA H 0.4533 0.0849 0.6948 0.193 Uiso 0.5 1 calc R U P B 1
H9BB H 0.4462 -0.0391 0.6945 0.193 Uiso 0.5 1 calc R U P B 1
H9BC H 0.3079 0.0626 0.7172 0.193 Uiso 0.5 1 calc R U P B 1
C10B C 0.5132(18) 0.002(3) 0.5238(19) 0.151(11) Uani 0.5 1 d D U P B 1
H10D H 0.4924 -0.0209 0.4681 0.226 Uiso 0.5 1 calc DR U P B 1
H10E H 0.5700 -0.0638 0.5546 0.226 Uiso 0.5 1 calc R U P B 1
H10F H 0.5635 0.0556 0.5100 0.226 Uiso 0.5 1 calc R U P B 1
C11B C -0.0647(10) -0.0412(7) 0.8273(7) 0.036(3) Uani 0.5 1 d D U P B 1
C12B C 0.0304(15) -0.1630(7) 0.8209(13) 0.056(5) Uani 0.5 1 d D U P B 1
H12J H -0.0059 -0.2090 0.8663 0.084 Uiso 0.5 1 calc R U P B 1
H12K H 0.1235 -0.1670 0.8313 0.084 Uiso 0.5 1 calc R U P B 1
H12L H 0.0339 -0.1903 0.7613 0.084 Uiso 0.5 1 calc R U P B 1
C13B C -0.105(2) -0.0167(17) 0.9289(7) 0.058(6) Uani 0.5 1 d D U P B 1
H13J H -0.1579 -0.0649 0.9567 0.088 Uiso 0.5 1 calc R U P B 1
H13K H -0.1615 0.0613 0.9364 0.088 Uiso 0.5 1 calc R U P B 1
H13L H -0.0213 -0.0312 0.9574 0.088 Uiso 0.5 1 calc R U P B 1
C14B C -0.2027(12) -0.0365(14) 0.7924(11) 0.060(4) Uani 0.5 1 d D U P B 1
H14J H -0.2543 -0.0736 0.8363 0.090 Uiso 0.5 1 calc R U P B 1
H14K H -0.1815 -0.0742 0.7352 0.090 Uiso 0.5 1 calc R U P B 1
H14L H -0.2583 0.0413 0.7840 0.090 Uiso 0.5 1 calc R U P B 1
C15B C 0.1639(11) 0.0379(12) 0.8171(11) 0.046(4) Uani 0.5 1 d D U P B 1
H15J H 0.1376 0.0392 0.8821 0.069 Uiso 0.5 1 calc R U P B 1
H15K H 0.2032 0.0979 0.7983 0.069 Uiso 0.5 1 calc R U P B 1
H15L H 0.2327 -0.0338 0.8008 0.069 Uiso 0.5 1 calc R U P B 1
Ru1' Ru 0.0064(3) 0.0184(2) 0.58314(16) 0.0274(5) Uani 0.3 1 d . U P C 2
Cl1' Cl -0.2227(5) 0.0582(5) 0.5444(4) 0.0447(13) Uani 0.3 1 d . U P C 2
Cl2' Cl -0.0528(7) 0.2135(4) 0.6188(3) 0.0397(12) Uani 0.3 1 d . U P C 2
P1' P -0.1081(5) -0.0067(4) 0.7241(4) 0.0243(10) Uani 0.3 1 d D U P C 2
O1' O -0.2593(9) 0.0833(8) 0.7415(8) 0.026(2) Uani 0.3 1 d D U P C 2
C1' C 0.0750(18) -0.1150(14) 0.4902(11) 0.031(2) Uani 0.3 1 d D U P C 2
C2' C 0.102(2) -0.0163(15) 0.4450(11) 0.034(3) Uani 0.3 1 d D U P C 2
H2' H 0.0468 0.0210 0.3957 0.041 Uiso 0.3 1 calc R U P C 2
C3' C 0.172(3) 0.0416(19) 0.4826(15) 0.034(3) Uani 0.3 1 d D U P C 2
H3' H 0.1649 0.1186 0.4593 0.041 Uiso 0.3 1 calc R U P C 2
C4' C 0.2395(19) 0.0013(15) 0.5618(12) 0.028(2) Uani 0.3 1 d D U P C 2
C5' C 0.215(3) -0.099(2) 0.6015(16) 0.024(3) Uani 0.3 1 d D U P C 2
H5' H 0.2350 -0.1181 0.6645 0.028 Uiso 0.3 1 calc R U P C 2
C6' C 0.133(2) -0.1527(14) 0.5683(11) 0.024(2) Uani 0.3 1 d D U P C 2
H6' H 0.1051 -0.2118 0.6059 0.029 Uiso 0.3 1 calc R U P C 2
C7' C -0.009(2) -0.1704(19) 0.4492(16) 0.049(5) Uani 0.3 1 d D U P C 2
H7XA H 0.0193 -0.2496 0.4663 0.073 Uiso 0.3 1 calc R U P C 2
H7XB H 0.0068 -0.1621 0.3838 0.073 Uiso 0.3 1 calc R U P C 2
H7XC H -0.1066 -0.1360 0.4705 0.073 Uiso 0.3 1 calc R U P C 2
C8' C 0.3214(17) 0.0619(14) 0.5921(12) 0.038(3) Uani 0.3 1 d D U P C 2
H8' H 0.2734 0.1435 0.5855 0.046 Uiso 0.3 1 calc R U P C 2
C9' C 0.461(2) 0.032(3) 0.5347(18) 0.059(6) Uani 0.3 1 d D U P C 2
H9XA H 0.4962 0.0956 0.5304 0.088 Uiso 0.3 1 calc R U P C 2
H9XB H 0.4513 0.0134 0.4747 0.088 Uiso 0.3 1 calc R U P C 2
H9XC H 0.5257 -0.0319 0.5621 0.088 Uiso 0.3 1 calc R U P C 2
C10' C 0.339(3) 0.033(3) 0.6897(12) 0.063(6) Uani 0.3 1 d D U P C 2
H10U H 0.4055 0.0650 0.7074 0.094 Uiso 0.3 1 calc R U P C 2
H10V H 0.3729 -0.0483 0.6979 0.094 Uiso 0.3 1 calc R U P C 2
H10W H 0.2499 0.0624 0.7268 0.094 Uiso 0.3 1 calc R U P C 2
C11' C -0.0415(11) 0.0031(9) 0.8303(7) 0.029(3) Uani 0.3 1 d D U P C 2
C12' C 0.0914(14) -0.0926(13) 0.8450(10) 0.042(5) Uani 0.3 1 d D U P C 2
H12U H 0.1257 -0.0796 0.8991 0.063 Uiso 0.3 1 calc R U P C 2
H12V H 0.1617 -0.0958 0.7933 0.063 Uiso 0.3 1 calc R U P C 2
H12W H 0.0711 -0.1632 0.8519 0.063 Uiso 0.3 1 calc R U P C 2
C13' C -0.1477(17) 0.0023(17) 0.9147(8) 0.035(5) Uani 0.3 1 d D U P C 2
H13U H -0.1222 0.0323 0.9653 0.053 Uiso 0.3 1 calc R U P C 2
H13V H -0.1475 -0.0741 0.9293 0.053 Uiso 0.3 1 calc R U P C 2
H13W H -0.2400 0.0482 0.9025 0.053 Uiso 0.3 1 calc R U P C 2
C14' C -0.0090(18) 0.1153(11) 0.8343(11) 0.036(4) Uani 0.3 1 d D U P C 2
H14U H 0.0841 0.1071 0.8038 0.053 Uiso 0.3 1 calc R U P C 2
H14W H -0.0145 0.1337 0.8969 0.053 Uiso 0.3 1 calc R U P C 2
H14V H -0.0763 0.1749 0.8046 0.053 Uiso 0.3 1 calc R U P C 2
C15' C -0.1385(16) -0.1384(8) 0.7401(12) 0.034(4) Uani 0.3 1 d D U P C 2
H15U H -0.1897 -0.1422 0.7996 0.050 Uiso 0.3 1 calc R U P C 2
H15V H -0.0500 -0.1983 0.7354 0.050 Uiso 0.3 1 calc R U P C 2
H15W H -0.1924 -0.1467 0.6942 0.050 Uiso 0.3 1 calc R U P C 2
Ru1" Ru 0.0217(6) 0.0423(5) 0.6103(5) 0.0331(15) Uani 0.2 1 d D U P D 3
Cl1" Cl 0.0091(10) 0.2242(6) 0.6618(8) 0.049(2) Uani 0.2 1 d D U P D 3
Cl2" Cl -0.2121(12) 0.1276(15) 0.5809(11) 0.058(4) Uani 0.2 1 d D U P D 3
P1B" P -0.0904(8) 0.0190(7) 0.7527(5) 0.0317(18) Uani 0.2 1 d D U P D 3
O1B" O -0.1847(19) 0.1406(10) 0.7885(12) 0.042(4) Uani 0.2 1 d D U P D 3
C11" C 0.0021(19) -0.0396(16) 0.8478(10) 0.036(4) Uani 0.2 1 d D U P D 3
C12" C 0.071(3) -0.1649(16) 0.839(2) 0.030(6) Uani 0.2 1 d D U P D 3
H12X H 0.1221 -0.1802 0.7785 0.045 Uiso 0.2 1 calc R U P D 3
H12Y H -0.0001 -0.2021 0.8476 0.045 Uiso 0.2 1 calc R U P D 3
H12Z H 0.1343 -0.1927 0.8835 0.045 Uiso 0.2 1 calc R U P D 3
C13" C 0.116(3) 0.015(2) 0.852(2) 0.044(6) Uani 0.2 1 d D U P D 3
H13X H 0.0789 0.0950 0.8383 0.066 Uiso 0.2 1 calc R U P D 3
H13Y H 0.1950 -0.0186 0.8073 0.066 Uiso 0.2 1 calc R U P D 3
H13Z H 0.1444 0.0034 0.9115 0.066 Uiso 0.2 1 calc R U P D 3
C14" C -0.094(4) -0.018(4) 0.9356(14) 0.046(8) Uani 0.2 1 d D U P D 3
H14X H -0.1896 0.0122 0.9232 0.069 Uiso 0.2 1 calc R U P D 3
H14Y H -0.0721 0.0357 0.9698 0.069 Uiso 0.2 1 calc R U P D 3
H14Z H -0.0813 -0.0877 0.9705 0.069 Uiso 0.2 1 calc R U P D 3
C15" C -0.213(3) -0.055(2) 0.7502(18) 0.047(6) Uani 0.2 1 d D U P D 3
H15X H -0.2091 -0.1068 0.8020 0.070 Uiso 0.2 1 calc R U P D 3
H15Y H -0.1905 -0.0974 0.6950 0.070 Uiso 0.2 1 calc R U P D 3
H15Z H -0.3064 -0.0022 0.7521 0.070 Uiso 0.2 1 calc R U P D 3
C1B" C 0.266(3) 0.029(3) 0.540(2) 0.041(4) Uani 0.2 1 d D U P D 3
C2B" C 0.183(5) 0.051(4) 0.472(3) 0.044(4) Uani 0.2 1 d D U P D 3
H2B" H 0.1393 0.1188 0.4355 0.053 Uiso 0.2 1 d R U P D 3
C3B" C 0.085(4) -0.006(3) 0.470(2) 0.047(4) Uani 0.2 1 d D U P D 3
H3B" H 0.0156 0.0207 0.4261 0.056 Uiso 0.2 1 calc R U P D 3
C4B" C 0.083(2) -0.0961(19) 0.5248(14) 0.047(4) Uani 0.2 1 d D U P D 3
C5B" C 0.175(4) -0.122(3) 0.593(2) 0.039(4) Uani 0.2 1 d D U P D 3
H5B" H 0.1719 -0.1821 0.6386 0.046 Uiso 0.2 1 calc R U P D 3
C6B" C 0.261(4) -0.061(3) 0.599(2) 0.038(4) Uani 0.2 1 d D U P D 3
H6B" H 0.3083 -0.0711 0.6541 0.046 Uiso 0.2 1 calc R U P D 3
C7B" C 0.376(3) 0.086(3) 0.543(3) 0.053(7) Uani 0.2 1 d D U P D 3
H7"A H 0.4307 0.0834 0.4841 0.080 Uiso 0.2 1 calc R U P D 3
H7"B H 0.4375 0.0469 0.5874 0.080 Uiso 0.2 1 calc R U P D 3
H7"C H 0.3316 0.1635 0.5602 0.080 Uiso 0.2 1 calc R U P D 3
C8B" C 0.026(2) -0.1877(19) 0.5086(15) 0.063(5) Uani 0.2 1 d D U P D 3
H8B" H 0.0832 -0.2592 0.5346 0.075 Uiso 0.2 1 calc R U P D 3
C9" C -0.120(3) -0.158(3) 0.5563(15) 0.053(7) Uani 0.2 1 d D U P D 3
H9"A H -0.1401 -0.2261 0.5782 0.079 Uiso 0.2 1 calc R U P D 3
H9"B H -0.1844 -0.1176 0.5148 0.079 Uiso 0.2 1 calc R U P D 3
H9"C H -0.1285 -0.1110 0.6070 0.079 Uiso 0.2 1 calc R U P D 3
C10" C 0.034(3) -0.199(2) 0.4096(15) 0.052(7) Uani 0.2 1 d D U P D 3
H10M H -0.0599 -0.1794 0.3932 0.078 Uiso 0.2 1 calc R U P D 3
H10N H 0.0850 -0.2759 0.3933 0.078 Uiso 0.2 1 calc R U P D 3
H10O H 0.0807 -0.1489 0.3777 0.078 Uiso 0.2 1 calc R U P D 3
Ru1C Ru 0.49346(4) 0.78656(4) 0.07675(3) 0.02058(10) Uani 1 1 d . . . . .
Cl1C Cl 0.71265(15) 0.75558(13) -0.01741(12) 0.0282(3) Uani 1 1 d . . . . .
Cl2C Cl 0.56223(16) 0.58958(12) 0.10901(12) 0.0294(3) Uani 1 1 d . . . . .
P1C P 0.62686(16) 0.80171(14) 0.18372(12) 0.0328(4) Uani 1 1 d . . . . .
O1C O 0.7722(5) 0.7014(4) 0.1769(4) 0.0393(12) Uani 1 1 d . . . . .
C1C C 0.3992(7) 0.9507(5) 0.0166(5) 0.0328(15) Uani 1 1 d . . . . .
C2C C 0.3951(6) 0.8681(5) -0.0420(5) 0.0285(14) Uani 1 1 d . . . . .
H2C H 0.4524 0.8598 -0.1020 0.034 Uiso 1 1 calc R U . . .
C3C C 0.3352(6) 0.7857(5) -0.0105(5) 0.0271(13) Uani 1 1 d . . . . .
H3C H 0.3514 0.7198 -0.0481 0.032 Uiso 1 1 calc R U . . .
C4C C 0.2781(6) 0.7834(5) 0.0801(5) 0.0298(14) Uani 1 1 d . . . . .
C5C C 0.2780(6) 0.8646(6) 0.1389(5) 0.0355(16) Uani 1 1 d . . . . .
H5C H 0.2528 0.8547 0.2047 0.043 Uiso 1 1 calc R U . . .
C6C C 0.3420(6) 0.9471(5) 0.1066(5) 0.0327(15) Uani 1 1 d . . . . .
H6C H 0.3589 0.9951 0.1504 0.039 Uiso 1 1 calc R U . . .
C7C C 0.4638(8) 1.0370(6) -0.0189(6) 0.050(2) Uani 1 1 d . . . . .
H7CA H 0.3962 1.0982 -0.0470 0.075 Uiso 1 1 calc R U . . .
H7CB H 0.5434 1.0043 -0.0634 0.075 Uiso 1 1 calc R U . . .
H7CC H 0.4943 1.0655 0.0304 0.075 Uiso 1 1 calc R U . . .
C8C C 0.2121(7) 0.6946(7) 0.1103(6) 0.049(2) Uani 1 1 d . . . . .
H8C H 0.2737 0.6235 0.0830 0.059 Uiso 1 1 calc R U . . .
C9C C 0.0745(8) 0.7221(8) 0.0745(7) 0.067(3) Uani 1 1 d . . . . .
H9CA H 0.0268 0.6695 0.1005 0.100 Uiso 1 1 calc R U . . .
H9CB H 0.0902 0.7165 0.0092 0.100 Uiso 1 1 calc R U . . .
H9CC H 0.0178 0.7979 0.0907 0.100 Uiso 1 1 calc R U . . .
C10C C 0.1912(10) 0.6739(10) 0.2107(7) 0.081(3) Uani 1 1 d . . . . .
H10R H 0.1338 0.6252 0.2245 0.122 Uiso 1 1 calc R U . . .
H10P H 0.1454 0.7449 0.2404 0.122 Uiso 1 1 calc R U . . .
H10Q H 0.2809 0.6384 0.2319 0.122 Uiso 1 1 calc R U . . .
C11C C 0.5712(8) 0.7960(6) 0.3048(5) 0.0496(19) Uani 1 1 d . . . . .
C12C C 0.4468(7) 0.8949(7) 0.3330(5) 0.056(2) Uani 1 1 d . . . . .
H12O H 0.4152 0.8867 0.3967 0.084 Uiso 1 1 calc R U . . .
H12P H 0.3726 0.8988 0.2978 0.084 Uiso 1 1 calc R U . . .
H12Q H 0.4721 0.9632 0.3228 0.084 Uiso 1 1 calc R U . . .
C13C C 0.5309(11) 0.6883(7) 0.3249(6) 0.063(3) Uani 1 1 d . . . . .
H13O H 0.4861 0.6887 0.3867 0.095 Uiso 1 1 calc R U . . .
H13P H 0.6141 0.6234 0.3170 0.095 Uiso 1 1 calc R U . . .
H13Q H 0.4672 0.6848 0.2838 0.095 Uiso 1 1 calc R U . . .
C14C C 0.6892(9) 0.7945(9) 0.3579(6) 0.082(3) Uani 1 1 d . . . . .
H14O H 0.6543 0.8021 0.4218 0.122 Uiso 1 1 calc R U . . .
H14P H 0.7240 0.8564 0.3370 0.122 Uiso 1 1 calc R U . . .
H14Q H 0.7641 0.7241 0.3487 0.122 Uiso 1 1 calc R U . . .
C15C C 0.6769(8) 0.9270(6) 0.1662(6) 0.052(2) Uani 1 1 d . . . . .
H15O H 0.7515 0.9212 0.2017 0.078 Uiso 1 1 calc R U . . .
H15P H 0.5974 0.9916 0.1849 0.078 Uiso 1 1 calc R U . . .
H15Q H 0.7089 0.9357 0.1027 0.078 Uiso 1 1 calc R U . . .
Ru1D Ru 0.50552(4) 0.52703(4) 0.78476(3) 0.02261(11) Uani 1 1 d D . . . .
Cl1D Cl 0.28006(15) 0.55777(12) 0.87166(11) 0.0259(3) Uani 1 1 d D . . . .
Cl2D Cl 0.44477(16) 0.72550(12) 0.75922(13) 0.0312(4) Uani 1 1 d D . . . .
P1D P 0.39004(18) 0.53931(15) 0.66120(12) 0.0336(4) Uani 1 1 d D . . . .
O1D O 0.2325(4) 0.6198(4) 0.6831(3) 0.0332(11) Uani 1 1 d D . . . .
C11D C 0.3660(8) 0.4152(6) 0.6188(5) 0.0527(19) Uani 1 1 d D . . . .
C12D C 0.5030(10) 0.3433(7) 0.5689(6) 0.072(3) Uani 1 1 d D . . . .
H12G H 0.4918 0.2746 0.5504 0.109 Uiso 1 1 calc R U . . .
H12H H 0.5750 0.3250 0.6086 0.109 Uiso 1 1 calc R U . . .
H12I H 0.5296 0.3845 0.5159 0.109 Uiso 1 1 calc R U . . .
C13D C 0.3196(10) 0.3488(6) 0.7002(6) 0.056(2) Uani 1 1 d D . . . .
H13G H 0.2864 0.2919 0.6792 0.084 Uiso 1 1 calc R U . . .
H13H H 0.2450 0.3994 0.7394 0.084 Uiso 1 1 calc R U . . .
H13I H 0.3978 0.3129 0.7335 0.084 Uiso 1 1 calc R U . . .
C14D C 0.2563(10) 0.4472(8) 0.5561(6) 0.066(2) Uani 1 1 d D . . . .
H14G H 0.2346 0.3809 0.5426 0.099 Uiso 1 1 calc R U . . .
H14H H 0.2905 0.4798 0.5005 0.099 Uiso 1 1 calc R U . . .
H14I H 0.1728 0.5017 0.5848 0.099 Uiso 1 1 calc R U . . .
C15D C 0.4526(9) 0.6067(8) 0.5621(5) 0.059(2) Uani 1 1 d D . . . .
H15G H 0.3917 0.6151 0.5161 0.089 Uiso 1 1 calc R U . . .
H15H H 0.5463 0.5614 0.5394 0.089 Uiso 1 1 calc R U . . .
H15I H 0.4535 0.6802 0.5773 0.089 Uiso 1 1 calc R U . . .
C1D C 0.591(4) 0.374(2) 0.8702(12) 0.027(4) Uani 0.5 1 d D U P E 1
C2D C 0.653(2) 0.3586(15) 0.7822(11) 0.031(4) Uani 0.5 1 d D U P E 1
H2D H 0.6372 0.3011 0.7468 0.037 Uiso 0.5 1 calc R U P E 1
C3D C 0.716(2) 0.4355(14) 0.7365(9) 0.026(3) Uani 0.5 1 d D U P E 1
H3D H 0.7447 0.4291 0.6705 0.031 Uiso 0.5 1 calc R U P E 1
C4D C 0.7228(19) 0.5262(13) 0.7781(8) 0.026(3) Uani 0.5 1 d D U P E 1
C5D C 0.6686(18) 0.5355(13) 0.8725(9) 0.020(3) Uani 0.5 1 d D U P E 1
H5D H 0.6541 0.6074 0.9017 0.024 Uiso 0.5 1 calc R U P E 1
C6D C 0.601(2) 0.4655(14) 0.9139(9) 0.021(3) Uani 0.5 1 d D U P E 1
H6D H 0.5419 0.4877 0.9724 0.025 Uiso 0.5 1 calc R U P E 1
C7D C 0.520(4) 0.295(3) 0.9208(17) 0.056(7) Uani 0.5 1 d D U P E 1
H71A H 0.5745 0.2533 0.9673 0.084 Uiso 0.5 1 calc R U P E 1
H72B H 0.5115 0.2424 0.8788 0.084 Uiso 0.5 1 calc R U P E 1
H73C H 0.4275 0.3373 0.9485 0.084 Uiso 0.5 1 calc R U P E 1
C8D C 0.7883(14) 0.6123(13) 0.7394(10) 0.055(4) Uani 0.5 1 d D U P E 1
H8D H 0.7353 0.6860 0.7661 0.066 Uiso 0.5 1 calc R U P E 1
C9D C 0.9338(19) 0.575(3) 0.7640(15) 0.074(7) Uani 0.5 1 d D U P E 1
H9DA H 0.9830 0.6254 0.7352 0.112 Uiso 0.5 1 calc R U P E 1
H9DB H 0.9822 0.4994 0.7437 0.112 Uiso 0.5 1 calc R U P E 1
H9DC H 0.9303 0.5767 0.8291 0.112 Uiso 0.5 1 calc R U P E 1
C10D C 0.7868(19) 0.620(2) 0.6397(10) 0.091(7) Uani 0.5 1 d D U P E 1
H10J H 0.8300 0.6756 0.6138 0.137 Uiso 0.5 1 calc R U P E 1
H10K H 0.6912 0.6425 0.6266 0.137 Uiso 0.5 1 calc R U P E 1
H10L H 0.8380 0.5477 0.6138 0.137 Uiso 0.5 1 calc R U P E 1
C1D' C 0.586(4) 0.369(2) 0.8548(12) 0.026(4) Uani 0.5 1 d D U P E 2
C2D' C 0.638(2) 0.3510(15) 0.7651(10) 0.024(3) Uani 0.5 1 d D U P E 2
H2D' H 0.6046 0.3018 0.7314 0.029 Uiso 0.5 1 calc R U P E 2
C3D' C 0.706(2) 0.4222(13) 0.7154(8) 0.019(3) Uani 0.5 1 d D U P E 2
H3D' H 0.7178 0.4204 0.6486 0.023 Uiso 0.5 1 calc R U P E 2
C4D' C 0.7280(19) 0.5086(13) 0.7540(8) 0.027(3) Uani 0.5 1 d D U P E 2
C5D' C 0.680(2) 0.5225(14) 0.8491(9) 0.031(3) Uani 0.5 1 d D U P E 2
H5D' H 0.6792 0.5911 0.8779 0.038 Uiso 0.5 1 calc R U P E 2
C6D' C 0.614(3) 0.4542(18) 0.8960(10) 0.033(4) Uani 0.5 1 d D U P E 2
H6D' H 0.5669 0.4756 0.9577 0.040 Uiso 0.5 1 calc R U P E 2
C7D' C 0.510(4) 0.295(2) 0.9099(14) 0.046(6) Uani 0.5 1 d D U P E 2
H7DA H 0.5757 0.2364 0.9413 0.069 Uiso 0.5 1 calc R U P E 2
H7DB H 0.4681 0.2619 0.8699 0.069 Uiso 0.5 1 calc R U P E 2
H7DC H 0.4377 0.3406 0.9537 0.069 Uiso 0.5 1 calc R U P E 2
C8D' C 0.8055(13) 0.5854(11) 0.7118(9) 0.043(3) Uani 0.5 1 d D U P E 2
H8D' H 0.7489 0.6637 0.7262 0.052 Uiso 0.5 1 calc R U P E 2
C9D' C 0.937(3) 0.554(3) 0.7592(19) 0.092(10) Uani 0.5 1 d D U P E 2
H9DX H 0.9840 0.6100 0.7442 0.138 Uiso 0.5 1 calc R U P E 2
H9DY H 0.9989 0.4811 0.7394 0.138 Uiso 0.5 1 calc R U P E 2
H9DZ H 0.9110 0.5510 0.8242 0.138 Uiso 0.5 1 calc R U P E 2
C10X C 0.8260(18) 0.5731(17) 0.6118(9) 0.069(5) Uani 0.5 1 d D U P E 2
H10G H 0.8744 0.6240 0.5831 0.103 Uiso 0.5 1 calc R U P E 2
H10H H 0.7360 0.5908 0.5903 0.103 Uiso 0.5 1 calc R U P E 2
H10I H 0.8809 0.4964 0.5970 0.103 Uiso 0.5 1 calc R U P E 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
Ru1A C1A' 2.12(3) . ?
Ru1A C3A 2.16(2) . ?
Ru1A C2A' 2.17(3) . ?
Ru1A C5A' 2.18(3) . ?
Ru1A C6A' 2.19(3) . ?
Ru1A C2A 2.205(18) . ?
Ru1A C3A' 2.21(3) . ?
Ru1A C4A 2.229(13) . ?
Ru1A C5A 2.23(2) . ?
Ru1A C4A' 2.27(2) . ?
Ru1A P1A 2.3354(18) . ?
Ru1A C1A 2.35(2) . ?
P1A O1A 1.613(4) . ?
P1A C15A 1.819(6) . ?
P1A C11A 1.829(5) . ?
C1A C6A 1.382(12) . ?
C1A C2A 1.469(12) . ?
C1A C7A 1.494(9) . ?
C2A C3A 1.376(13) . ?
C3A C4A 1.452(12) . ?
C4A C5A 1.448(12) . ?
C4A C8A 1.449(8) . ?
C5A C6A 1.408(13) . ?
C8A C10A 1.487(10) . ?
C8A C9A 1.517(10) . ?
C1A' C6A' 1.382(12) . ?
C1A' C2A' 1.471(12) . ?
C1A' C7A' 1.493(9) . ?
C2A' C3A' 1.378(13) . ?
C3A' C4A' 1.448(12) . ?
C4A' C8A' 1.448(8) . ?
C4A' C5A' 1.450(12) . ?
C5A' C6A' 1.406(13) . ?
C8A' C10R 1.486(11) . ?
C8A' C9A' 1.538(11) . ?
C11A C12A 1.535(8) . ?
C11A C13A 1.545(7) . ?
C11A C14A 1.550(7) . ?
Ru1B C5B 2.118(19) . ?
Ru1B C4B 2.135(14) . ?
Ru1B C3B 2.164(17) . ?
Ru1B C2B 2.238(14) . ?
Ru1B C6B 2.251(15) . ?
Ru1B C1B 2.263(10) . ?
Ru1B P1B 2.331(4) . ?
Ru1B Cl1B 2.407(4) . ?
Ru1B Cl2B 2.421(4) . ?
P1B O1B 1.617(9) . ?
P1B C15B 1.803(9) . ?
P1B C11B 1.850(7) . ?
C1B C6B 1.383(12) . ?
C1B C2B 1.473(12) . ?
C1B C7B 1.491(9) . ?
C2B C3B 1.378(12) . ?
C3B C4B 1.450(11) . ?
C4B C5B 1.449(12) . ?
C4B C8B 1.449(8) . ?
C5B C6B 1.408(12) . ?
C8B C9B 1.502(11) . ?
C8B C10B 1.506(11) . ?
C11B C12B 1.545(9) . ?
C11B C13B 1.557(9) . ?
C11B C14B 1.570(8) . ?
Ru1' C1' 2.150(18) . ?
Ru1' C6' 2.155(19) . ?
Ru1' C2' 2.18(2) . ?
Ru1' C3' 2.20(3) . ?
Ru1' C5' 2.23(3) . ?
Ru1' C4' 2.321(17) . ?
Ru1' P1' 2.335(6) . ?
Ru1' Cl1' 2.403(6) . ?
Ru1' Cl2' 2.434(5) . ?
P1' O1' 1.609(8) . ?
P1' C15' 1.793(9) . ?
P1' C11' 1.858(8) . ?
C1' C6' 1.383(12) . ?
C1' C2' 1.471(12) . ?
C1' C7' 1.493(10) . ?
C2' C3' 1.378(13) . ?
C3' C4' 1.450(12) . ?
C4' C8' 1.448(9) . ?
C4' C5' 1.449(12) . ?
C5' C6' 1.406(13) . ?
C8' C10' 1.516(11) . ?
C8' C9' 1.518(11) . ?
C11' C12' 1.545(9) . ?
C11' C13' 1.558(9) . ?
C11' C14' 1.572(8) . ?
Ru1" C4B" 2.13(2) . ?
Ru1" C5B" 2.18(4) . ?
Ru1" C3B" 2.20(4) . ?
Ru1" P1B" 2.338(8) . ?
Ru1" C6B" 2.39(4) . ?
Ru1" Cl2" 2.399(10) . ?
Ru1" Cl1" 2.448(9) . ?
Ru1" C2B" 2.50(5) . ?
Ru1" C1B" 2.55(3) . ?
P1B" O1B" 1.621(5) . ?
P1B" C15" 1.812(6) . ?
P1B" C11" 1.821(5) . ?
C11" C14" 1.520(15) . ?
C11" C12" 1.527(15) . ?
C11" C13" 1.550(15) . ?
C1B" C2B" 1.389(13) . ?
C1B" C6B" 1.410(13) . ?
C1B" C7B" 1.538(11) . ?
C2B" C3B" 1.428(12) . ?
C3B" C4B" 1.375(13) . ?
C4B" C5B" 1.454(13) . ?
C4B" C8B" 1.508(11) . ?
C5B" C6B" 1.365(12) . ?
C8B" C10" 1.499(12) . ?
C8B" C9" 1.511(12) . ?
Ru1C C6C 2.165(6) . ?
Ru1C C1C 2.192(6) . ?
Ru1C C2C 2.215(7) . ?
Ru1C C5C 2.218(6) . ?
Ru1C C4C 2.229(6) . ?
Ru1C C3C 2.243(7) . ?
Ru1C P1C 2.3222(19) . ?
Ru1C Cl2C 2.4062(14) . ?
Ru1C Cl1C 2.4238(14) . ?
P1C O1C 1.622(5) . ?
P1C C15C 1.816(8) . ?
P1C C11C 1.839(8) . ?
C1C C6C 1.405(10) . ?
C1C C2C 1.434(10) . ?
C1C C7C 1.489(9) . ?
C2C C3C 1.401(8) . ?
C3C C4C 1.412(9) . ?
C4C C5C 1.407(10) . ?
C4C C8C 1.509(9) . ?
C5C C6C 1.432(9) . ?
C8C C10C 1.516(13) . ?
C8C C9C 1.517(11) . ?
C11C C12C 1.514(9) . ?
C11C C14C 1.547(12) . ?
C11C C13C 1.551(12) . ?
Ru1D C6D' 2.14(3) . ?
Ru1D C5D' 2.14(2) . ?
Ru1D C3D 2.156(19) . ?
Ru1D C1D' 2.17(3) . ?
Ru1D C2D 2.19(2) . ?
Ru1D C4D' 2.214(17) . ?
Ru1D C4D 2.226(17) . ?
Ru1D C3D' 2.226(17) . ?
Ru1D C2D' 2.23(2) . ?
Ru1D C1D 2.25(3) . ?
Ru1D C6D 2.29(2) . ?
Ru1D C5D 2.319(17) . ?
P1D O1D 1.620(5) . ?
P1D C15D 1.812(7) . ?
P1D C11D 1.843(6) . ?
C11D C14D 1.517(11) . ?
C11D C12D 1.537(10) . ?
C11D C13D 1.547(12) . ?
C1D C2D 1.389(12) . ?
C1D C6D 1.410(12) . ?
C1D C7D 1.535(10) . ?
C2D C3D 1.429(11) . ?
C3D C4D 1.375(12) . ?
C4D C5D 1.453(13) . ?
C4D C8D 1.506(10) . ?
C5D C6D 1.365(11) . ?
C8D C10D 1.503(11) . ?
C8D C9D 1.515(10) . ?
C1D' C2D' 1.389(12) . ?
C1D' C6D' 1.410(12) . ?
C1D' C7D' 1.535(10) . ?
C2D' C3D' 1.427(11) . ?
C3D' C4D' 1.372(12) . ?
C4D' C5D' 1.453(13) . ?
C4D' C8D' 1.505(10) . ?
C5D' C6D' 1.366(11) . ?
C8D' C10X 1.506(11) . ?
C8D' C9D' 1.550(11) . ?

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
C1A' Ru1A C2A' 40.1(5) . . ?
C1A' Ru1A C5A' 68.5(8) . . ?
C2A' Ru1A C5A' 79.2(9) . . ?
C1A' Ru1A C6A' 37.4(5) . . ?
C2A' Ru1A C6A' 67.9(8) . . ?
C5A' Ru1A C6A' 37.5(5) . . ?
C3A Ru1A C2A 36.7(4) . . ?
C1A' Ru1A C3A' 70.1(8) . . ?
C2A' Ru1A C3A' 36.7(5) . . ?
C5A' Ru1A C3A' 67.0(7) . . ?
C6A' Ru1A C3A' 79.9(9) . . ?
C3A Ru1A C4A 38.6(4) . . ?
C2A Ru1A C4A 68.0(4) . . ?
C3A Ru1A C5A 67.0(5) . . ?
C2A Ru1A C5A 77.4(6) . . ?
C4A Ru1A C5A 37.9(4) . . ?
C1A' Ru1A C4A' 83.6(8) . . ?
C2A' Ru1A C4A' 67.8(7) . . ?
C5A' Ru1A C4A' 37.9(4) . . ?
C6A' Ru1A C4A' 68.9(7) . . ?
C3A' Ru1A C4A' 37.7(5) . . ?
C1A' Ru1A P1A 130.6(6) . . ?
C3A Ru1A P1A 92.3(6) . . ?
C2A' Ru1A P1A 168.6(7) . . ?
C5A' Ru1A P1A 91.0(7) . . ?
C6A' Ru1A P1A 100.9(7) . . ?
C2A Ru1A P1A 101.0(5) . . ?
C3A' Ru1A P1A 143.0(5) . . ?
C4A Ru1A P1A 111.2(4) . . ?
C5A Ru1A P1A 147.9(4) . . ?
C4A' Ru1A P1A 107.6(6) . . ?
C3A Ru1A C1A 66.7(6) . . ?
C2A Ru1A C1A 37.4(4) . . ?
C4A Ru1A C1A 79.5(6) . . ?
C5A Ru1A C1A 63.9(5) . . ?
P1A Ru1A C1A 131.7(4) . . ?
O1A P1A C15A 102.8(3) . . ?
O1A P1A C11A 101.1(2) . . ?
C15A P1A C11A 105.5(3) . . ?
O1A P1A Ru1A 111.61(19) . . ?
C15A P1A Ru1A 110.7(2) . . ?
C11A P1A Ru1A 122.9(2) . . ?
C6A C1A C2A 117.0(6) . . ?
C6A C1A C7A 124.4(11) . . ?
C2A C1A C7A 118.5(10) . . ?
C6A C1A Ru1A 73.3(12) . . ?
C2A C1A Ru1A 65.9(10) . . ?
C7A C1A Ru1A 128(2) . . ?
C3A C2A C1A 121.7(8) . . ?
C3A C2A Ru1A 69.8(11) . . ?
C1A C2A Ru1A 76.7(11) . . ?
C2A C3A C4A 122.7(8) . . ?
C2A C3A Ru1A 73.5(11) . . ?
C4A C3A Ru1A 73.4(9) . . ?
C5A C4A C8A 128.6(9) . . ?
C5A C4A C3A 113.4(6) . . ?
C8A C4A C3A 118.0(9) . . ?
C5A C4A Ru1A 71.3(9) . . ?
C8A C4A Ru1A 130.1(10) . . ?
C3A C4A Ru1A 68.0(10) . . ?
C6A C5A C4A 124.1(8) . . ?
C6A C5A Ru1A 77.1(12) . . ?
C4A C5A Ru1A 70.9(8) . . ?
C1A C6A C5A 121.0(8) . . ?
C1A C6A Ru1A 72.6(13) . . ?
C5A C6A Ru1A 67.4(11) . . ?
C4A C8A C10A 112.2(9) . . ?
C4A C8A C9A 111.1(9) . . ?
C10A C8A C9A 112.2(9) . . ?
C6A' C1A' C2A' 116.9(7) . . ?
C6A' C1A' C7A' 123.9(11) . . ?
C2A' C1A' C7A' 119.0(11) . . ?
C6A' C1A' Ru1A 74.0(16) . . ?
C2A' C1A' Ru1A 71.7(15) . . ?
C7A' C1A' Ru1A 129(3) . . ?
C3A' C2A' C1A' 121.6(8) . . ?
C3A' C2A' Ru1A 73.3(16) . . ?
C1A' C2A' Ru1A 68.2(14) . . ?
C2A' C3A' C4A' 122.5(9) . . ?
C2A' C3A' Ru1A 70.0(15) . . ?
C4A' C3A' Ru1A 73.4(13) . . ?
C3A' C4A' C8A' 119.8(9) . . ?
C3A' C4A' C5A' 113.6(6) . . ?
C8A' C4A' C5A' 126.0(9) . . ?
C3A' C4A' Ru1A 68.9(14) . . ?
C8A' C4A' Ru1A 138.9(16) . . ?
C5A' C4A' Ru1A 67.8(13) . . ?
C6A' C5A' C4A' 124.1(8) . . ?
C6A' C5A' Ru1A 71.4(16) . . ?
C4A' C5A' Ru1A 74.2(13) . . ?
C1A' C6A' C5A' 120.7(9) . . ?
C1A' C6A' Ru1A 68.7(16) . . ?
C5A' C6A' Ru1A 71.1(16) . . ?
C4A' C8A' C10R 110.9(9) . . ?
C4A' C8A' C9A' 107.5(10) . . ?
C10R C8A' C9A' 111.0(11) . . ?
C12A C11A C13A 108.7(4) . . ?
C12A C11A C14A 109.8(5) . . ?
C13A C11A C14A 107.9(5) . . ?
C12A C11A P1A 111.1(4) . . ?
C13A C11A P1A 109.8(4) . . ?
C14A C11A P1A 109.5(4) . . ?
C5B Ru1B C4B 39.8(4) . . ?
C5B Ru1B C3B 68.9(5) . . ?
C4B Ru1B C3B 39.4(4) . . ?
C5B Ru1B C2B 79.1(5) . . ?
C4B Ru1B C2B 69.1(4) . . ?
C3B Ru1B C2B 36.4(3) . . ?
C5B Ru1B C6B 37.4(4) . . ?
C4B Ru1B C6B 70.3(4) . . ?
C3B Ru1B C6B 79.5(5) . . ?
C2B Ru1B C6B 65.7(4) . . ?
C5B Ru1B C1B 67.1(4) . . ?
C4B Ru1B C1B 83.6(4) . . ?
C3B Ru1B C1B 68.4(4) . . ?
C2B Ru1B C1B 38.2(3) . . ?
C6B Ru1B C1B 35.7(3) . . ?
C5B Ru1B P1B 91.9(5) . . ?
C4B Ru1B P1B 110.6(4) . . ?
C3B Ru1B P1B 148.6(3) . . ?
C2B Ru1B P1B 165.9(3) . . ?
C6B Ru1B P1B 100.6(3) . . ?
C1B Ru1B P1B 128.1(3) . . ?
C5B Ru1B Cl1B 149.0(4) . . ?
C4B Ru1B Cl1B 160.8(4) . . ?
C3B Ru1B Cl1B 121.4(3) . . ?
C2B Ru1B Cl1B 94.1(3) . . ?
C6B Ru1B Cl1B 112.2(4) . . ?
C1B Ru1B Cl1B 88.7(3) . . ?
P1B Ru1B Cl1B 87.97(16) . . ?
C5B Ru1B Cl2B 125.0(4) . . ?
C4B Ru1B Cl2B 91.7(4) . . ?
C3B Ru1B Cl2B 88.5(4) . . ?
C2B Ru1B Cl2B 111.6(3) . . ?
C6B Ru1B Cl2B 161.7(4) . . ?
C1B Ru1B Cl2B 148.7(3) . . ?
P1B Ru1B Cl2B 82.51(14) . . ?
Cl1B Ru1B Cl2B 85.78(15) . . ?
O1B P1B C15B 103.9(6) . . ?
O1B P1B C11B 100.8(5) . . ?
C15B P1B C11B 101.4(5) . . ?
O1B P1B Ru1B 111.7(4) . . ?
C15B P1B Ru1B 113.9(6) . . ?
C11B P1B Ru1B 122.9(4) . . ?
C6B C1B C2B 116.9(6) . . ?
C6B C1B C7B 124.3(9) . . ?
C2B C1B C7B 118.5(9) . . ?
C6B C1B Ru1B 71.7(7) . . ?
C2B C1B Ru1B 70.0(7) . . ?
C7B C1B Ru1B 134.6(8) . . ?
C3B C2B C1B 121.6(8) . . ?
C3B C2B Ru1B 68.9(8) . . ?
C1B C2B Ru1B 71.8(6) . . ?
C2B C3B C4B 122.7(8) . . ?
C2B C3B Ru1B 74.7(8) . . ?
C4B C3B Ru1B 69.2(8) . . ?
C5B C4B C8B 127.9(8) . . ?
C5B C4B C3B 113.4(6) . . ?
C8B C4B C3B 118.5(8) . . ?
C5B C4B Ru1B 69.5(9) . . ?
C8B C4B Ru1B 131.2(11) . . ?
C3B C4B Ru1B 71.4(8) . . ?
C6B C5B C4B 124.4(8) . . ?
C6B C5B Ru1B 76.4(10) . . ?
C4B C5B Ru1B 70.7(9) . . ?
C1B C6B C5B 120.7(8) . . ?
C1B C6B Ru1B 72.6(7) . . ?
C5B C6B Ru1B 66.1(9) . . ?
C4B C8B C9B 111.4(10) . . ?
C4B C8B C10B 109.6(10) . . ?
C9B C8B C10B 112.4(11) . . ?
C12B C11B C13B 106.4(7) . . ?
C12B C11B C14B 107.0(7) . . ?
C13B C11B C14B 105.0(8) . . ?
C12B C11B P1B 112.7(6) . . ?
C13B C11B P1B 114.5(7) . . ?
C14B C11B P1B 110.6(6) . . ?
C1' Ru1' C6' 37.5(4) . . ?
C1' Ru1' C2' 39.6(4) . . ?
C6' Ru1' C2' 68.2(5) . . ?
C1' Ru1' C3' 69.8(6) . . ?
C6' Ru1' C3' 80.9(7) . . ?
C2' Ru1' C3' 36.7(4) . . ?
C1' Ru1' C5' 67.2(7) . . ?
C6' Ru1' C5' 37.3(4) . . ?
C2' Ru1' C5' 77.8(8) . . ?
C3' Ru1' C5' 66.4(7) . . ?
C1' Ru1' C4' 81.8(5) . . ?
C6' Ru1' C4' 68.5(5) . . ?
C2' Ru1' C4' 66.7(5) . . ?
C3' Ru1' C4' 37.3(4) . . ?
C5' Ru1' C4' 37.0(4) . . ?
C1' Ru1' P1' 119.6(5) . . ?
C6' Ru1' P1' 96.0(5) . . ?
C2' Ru1' P1' 158.9(5) . . ?
C3' Ru1' P1' 158.5(5) . . ?
C5' Ru1' P1' 98.3(6) . . ?
C4' Ru1' P1' 121.8(4) . . ?
C1' Ru1' Cl1' 88.6(4) . . ?
C6' Ru1' Cl1' 114.5(5) . . ?
C2' Ru1' Cl1' 92.9(5) . . ?
C3' Ru1' Cl1' 120.0(5) . . ?
C5' Ru1' Cl1' 151.8(5) . . ?
C4' Ru1' Cl1' 157.3(4) . . ?
P1' Ru1' Cl1' 80.8(2) . . ?
C1' Ru1' Cl2' 152.1(5) . . ?
C6' Ru1' Cl2' 157.4(5) . . ?
C2' Ru1' Cl2' 112.9(5) . . ?
C3' Ru1' Cl2' 88.1(7) . . ?
C5' Ru1' Cl2' 120.0(5) . . ?
C4' Ru1' Cl2' 90.8(5) . . ?
P1' Ru1' Cl2' 87.15(18) . . ?
Cl1' Ru1' Cl2' 88.2(2) . . ?
O1' P1' C15' 104.3(6) . . ?
O1' P1' C11' 100.1(5) . . ?
C15' P1' C11' 101.3(6) . . ?
O1' P1' Ru1' 112.0(5) . . ?
C15' P1' Ru1' 113.8(6) . . ?
C11' P1' Ru1' 123.0(4) . . ?
C6' C1' C2' 117.1(7) . . ?
C6' C1' C7' 123.7(10) . . ?
C2' C1' C7' 119.2(10) . . ?
C6' C1' Ru1' 71.5(11) . . ?
C2' C1' Ru1' 71.5(10) . . ?
C7' C1' Ru1' 128.9(15) . . ?
C3' C2' C1' 121.4(8) . . ?
C3' C2' Ru1' 72.1(14) . . ?
C1' C2' Ru1' 68.9(9) . . ?
C2' C3' C4' 122.5(9) . . ?
C2' C3' Ru1' 71.2(12) . . ?
C4' C3' Ru1' 76.0(11) . . ?
C8' C4' C5' 127.6(9) . . ?
C8' C4' C3' 119.0(9) . . ?
C5' C4' C3' 113.4(6) . . ?
C8' C4' Ru1' 134.3(13) . . ?
C5' C4' Ru1' 68.1(12) . . ?
C3' C4' Ru1' 66.6(12) . . ?
C6' C5' C4' 124.3(8) . . ?
C6' C5' Ru1' 68.4(12) . . ?
C4' C5' Ru1' 74.8(12) . . ?
C1' C6' C5' 120.8(8) . . ?
C1' C6' Ru1' 71.1(10) . . ?
C5' C6' Ru1' 74.3(14) . . ?
C4' C8' C10' 109.8(10) . . ?
C4' C8' C9' 108.9(10) . . ?
C10' C8' C9' 110.4(11) . . ?
C12' C11' C13' 106.3(7) . . ?
C12' C11' C14' 107.3(8) . . ?
C13' C11' C14' 104.8(8) . . ?
C12' C11' P1' 113.3(7) . . ?
C13' C11' P1' 112.9(7) . . ?
C14' C11' P1' 111.6(7) . . ?
C4B" Ru1" C5B" 39.4(6) . . ?
C4B" Ru1" C3B" 37.0(6) . . ?
C5B" Ru1" C3B" 66.3(10) . . ?
C4B" Ru1" P1B" 116.5(6) . . ?
C5B" Ru1" P1B" 100.5(9) . . ?
C3B" Ru1" P1B" 150.3(6) . . ?
C4B" Ru1" C6B" 65.7(8) . . ?
C5B" Ru1" C6B" 34.4(6) . . ?
C3B" Ru1" C6B" 74.1(11) . . ?
P1B" Ru1" C6B" 110.8(8) . . ?
C4B" Ru1" Cl2" 100.3(7) . . ?
C5B" Ru1" Cl2" 136.1(7) . . ?
C3B" Ru1" Cl2" 90.4(9) . . ?
P1B" Ru1" Cl2" 81.3(4) . . ?
C6B" Ru1" Cl2" 164.3(10) . . ?
C4B" Ru1" Cl1" 157.7(6) . . ?
C5B" Ru1" Cl1" 137.5(6) . . ?
C3B" Ru1" Cl1" 122.7(7) . . ?
P1B" Ru1" Cl1" 85.4(4) . . ?
C6B" Ru1" Cl1" 104.0(7) . . ?
Cl2" Ru1" Cl1" 86.5(5) . . ?
C4B" Ru1" C2B" 63.4(10) . . ?
C5B" Ru1" C2B" 72.2(12) . . ?
C3B" Ru1" C2B" 34.7(7) . . ?
P1B" Ru1" C2B" 168.9(8) . . ?
C6B" Ru1" C2B" 58.5(9) . . ?
Cl2" Ru1" C2B" 109.7(9) . . ?
Cl1" Ru1" C2B" 94.3(10) . . ?
C4B" Ru1" C1B" 75.3(8) . . ?
C5B" Ru1" C1B" 61.3(8) . . ?
C3B" Ru1" C1B" 61.6(8) . . ?
P1B" Ru1" C1B" 137.2(7) . . ?
C6B" Ru1" C1B" 33.0(5) . . ?
Cl2" Ru1" C1B" 139.6(8) . . ?
Cl1" Ru1" C1B" 85.8(8) . . ?
C2B" Ru1" C1B" 31.9(5) . . ?
O1B" P1B" C15" 104.1(11) . . ?
O1B" P1B" C11" 101.6(9) . . ?
C15" P1B" C11" 106.0(10) . . ?
O1B" P1B" Ru1" 108.2(7) . . ?
C15" P1B" Ru1" 112.3(9) . . ?
C11" P1B" Ru1" 122.8(7) . . ?
C14" C11" C12" 109.0(15) . . ?
C14" C11" C13" 108.0(15) . . ?
C12" C11" C13" 108.6(14) . . ?
C14" C11" P1B" 111.4(14) . . ?
C12" C11" P1B" 110.5(12) . . ?
C13" C11" P1B" 109.3(12) . . ?
C2B" C1B" C6B" 116.9(9) . . ?
C2B" C1B" C7B" 122.4(11) . . ?
C6B" C1B" C7B" 119.9(11) . . ?
C2B" C1B" Ru1" 72(2) . . ?
C6B" C1B" Ru1" 67.1(19) . . ?
C7B" C1B" Ru1" 140(3) . . ?
C1B" C2B" C3B" 120.9(10) . . ?
C1B" C2B" Ru1" 76(2) . . ?
C3B" C2B" Ru1" 61(2) . . ?
C4B" C3B" C2B" 121.9(10) . . ?
C4B" C3B" Ru1" 68.7(17) . . ?
C2B" C3B" Ru1" 84(2) . . ?
C3B" C4B" C5B" 115.9(8) . . ?
C3B" C4B" C8B" 127.0(11) . . ?
C5B" C4B" C8B" 115.1(11) . . ?
C3B" C4B" Ru1" 74(2) . . ?
C5B" C4B" Ru1" 72.3(18) . . ?
C8B" C4B" Ru1" 136.0(13) . . ?
C6B" C5B" C4B" 121.4(9) . . ?
C6B" C5B" Ru1" 81(2) . . ?
C4B" C5B" Ru1" 68.3(15) . . ?
C5B" C6B" C1B" 122.3(10) . . ?
C5B" C6B" Ru1" 65(2) . . ?
C1B" C6B" Ru1" 79.9(19) . . ?
C10" C8B" C4B" 108.9(11) . . ?
C10" C8B" C9" 113.1(10) . . ?
C4B" C8B" C9" 107.4(11) . . ?
C6C Ru1C C1C 37.6(3) . . ?
C6C Ru1C C2C 67.7(3) . . ?
C1C Ru1C C2C 38.0(3) . . ?
C6C Ru1C C5C 38.1(3) . . ?
C1C Ru1C C5C 68.1(3) . . ?
C2C Ru1C C5C 79.2(3) . . ?
C6C Ru1C C4C 67.7(2) . . ?
C1C Ru1C C4C 80.0(2) . . ?
C2C Ru1C C4C 66.4(2) . . ?
C5C Ru1C C4C 36.9(2) . . ?
C6C Ru1C C3C 79.6(2) . . ?
C1C Ru1C C3C 67.6(2) . . ?
C2C Ru1C C3C 36.6(2) . . ?
C5C Ru1C C3C 66.6(3) . . ?
C4C Ru1C C3C 36.8(2) . . ?
C6C Ru1C P1C 93.0(2) . . ?
C1C Ru1C P1C 109.8(2) . . ?
C2C Ru1C P1C 144.66(17) . . ?
C5C Ru1C P1C 104.1(2) . . ?
C4C Ru1C P1C 134.84(19) . . ?
C3C Ru1C P1C 170.70(17) . . ?
C6C Ru1C Cl2C 146.55(19) . . ?
C1C Ru1C Cl2C 162.3(2) . . ?
C2C Ru1C Cl2C 124.73(17) . . ?
C5C Ru1C Cl2C 109.50(19) . . ?
C4C Ru1C Cl2C 88.27(17) . . ?
C3C Ru1C Cl2C 95.10(16) . . ?
P1C Ru1C Cl2C 87.93(6) . . ?
C6C Ru1C Cl1C 125.57(19) . . ?
C1C Ru1C Cl1C 94.02(18) . . ?
C2C Ru1C Cl1C 86.84(16) . . ?
C5C Ru1C Cl1C 162.1(2) . . ?
C4C Ru1C Cl1C 143.77(19) . . ?
C3C Ru1C Cl1C 107.92(17) . . ?
P1C Ru1C Cl1C 80.94(6) . . ?
Cl2C Ru1C Cl1C 87.62(5) . . ?
O1C P1C C15C 104.2(3) . . ?
O1C P1C C11C 100.0(3) . . ?
C15C P1C C11C 104.5(4) . . ?
O1C P1C Ru1C 111.2(2) . . ?
C15C P1C Ru1C 111.9(3) . . ?
C11C P1C Ru1C 123.0(3) . . ?
C6C C1C C2C 118.4(6) . . ?
C6C C1C C7C 122.0(7) . . ?
C2C C1C C7C 119.6(7) . . ?
C6C C1C Ru1C 70.1(4) . . ?
C2C C1C Ru1C 71.9(4) . . ?
C7C C1C Ru1C 129.3(5) . . ?
C3C C2C C1C 120.9(6) . . ?
C3C C2C Ru1C 72.8(4) . . ?
C1C C2C Ru1C 70.1(4) . . ?
C2C C3C C4C 119.8(6) . . ?
C2C C3C Ru1C 70.6(4) . . ?
C4C C3C Ru1C 71.0(4) . . ?
C5C C4C C3C 120.6(6) . . ?
C5C C4C C8C 121.4(6) . . ?
C3C C4C C8C 117.9(6) . . ?
C5C C4C Ru1C 71.2(3) . . ?
C3C C4C Ru1C 72.2(3) . . ?
C8C C4C Ru1C 131.8(5) . . ?
C4C C5C C6C 119.1(6) . . ?
C4C C5C Ru1C 71.9(3) . . ?
C6C C5C Ru1C 68.9(3) . . ?
C1C C6C C5C 121.0(6) . . ?
C1C C6C Ru1C 72.2(3) . . ?
C5C C6C Ru1C 73.0(3) . . ?
C4C C8C C10C 115.3(7) . . ?
C4C C8C C9C 109.9(7) . . ?
C10C C8C C9C 109.1(7) . . ?
C12C C11C C14C 108.6(6) . . ?
C12C C11C C13C 108.8(7) . . ?
C14C C11C C13C 110.5(8) . . ?
C12C C11C P1C 111.3(5) . . ?
C14C C11C P1C 110.4(6) . . ?
C13C C11C P1C 107.2(5) . . ?
C6D' Ru1D C5D' 37.2(4) . . ?
C6D' Ru1D C1D' 38.2(5) . . ?
C5D' Ru1D C1D' 68.5(8) . . ?
C3D Ru1D C2D 38.4(4) . . ?
C6D' Ru1D C4D' 68.7(6) . . ?
C5D' Ru1D C4D' 38.9(4) . . ?
C1D' Ru1D C4D' 81.8(8) . . ?
C3D Ru1D C4D 36.5(4) . . ?
C2D Ru1D C4D 67.4(5) . . ?
C6D' Ru1D C3D' 78.6(7) . . ?
C5D' Ru1D C3D' 66.5(6) . . ?
C1D' Ru1D C3D' 67.7(7) . . ?
C4D' Ru1D C3D' 36.0(4) . . ?
C6D' Ru1D C2D' 66.2(6) . . ?
C5D' Ru1D C2D' 78.7(7) . . ?
C1D' Ru1D C2D' 36.8(4) . . ?
C4D' Ru1D C2D' 66.9(5) . . ?
C3D' Ru1D C2D' 37.4(4) . . ?
C3D Ru1D C1D 67.6(7) . . ?
C2D Ru1D C1D 36.4(5) . . ?
C4D Ru1D C1D 79.8(7) . . ?
C3D Ru1D C6D 77.1(6) . . ?
C2D Ru1D C6D 64.4(6) . . ?
C4D Ru1D C6D 66.0(5) . . ?
C1D Ru1D C6D 36.2(4) . . ?
C3D Ru1D C5D 64.7(5) . . ?
C2D Ru1D C5D 75.7(6) . . ?
C4D Ru1D C5D 37.2(4) . . ?
C1D Ru1D C5D 64.2(6) . . ?
C6D Ru1D C5D 34.5(3) . . ?
O1D P1D C15D 102.0(3) . . ?
O1D P1D C11D 102.1(3) . . ?
C15D P1D C11D 104.3(4) . . ?
O1D P1D Ru1D 109.5(2) . . ?
C15D P1D Ru1D 115.5(3) . . ?
C11D P1D Ru1D 121.1(3) . . ?
C14D C11D C12D 109.3(6) . . ?
C14D C11D C13D 108.9(7) . . ?
C12D C11D C13D 109.9(7) . . ?
C14D C11D P1D 111.2(5) . . ?
C12D C11D P1D 109.6(6) . . ?
C13D C11D P1D 107.9(5) . . ?
C2D C1D C6D 117.0(7) . . ?
C2D C1D C7D 122.6(9) . . ?
C6D C1D C7D 120.4(9) . . ?
C2D C1D Ru1D 69.3(14) . . ?
C6D C1D Ru1D 73.2(14) . . ?
C7D C1D Ru1D 130(3) . . ?
C1D C2D C3D 121.1(9) . . ?
C1D C2D Ru1D 74.3(16) . . ?
C3D C2D Ru1D 69.5(10) . . ?
C4D C3D C2D 121.9(8) . . ?
C4D C3D Ru1D 74.5(10) . . ?
C2D C3D Ru1D 72.1(11) . . ?
C3D C4D C5D 116.0(7) . . ?
C3D C4D C8D 127.8(9) . . ?
C5D C4D C8D 116.1(9) . . ?
C3D C4D Ru1D 69.0(10) . . ?
C5D C4D Ru1D 74.9(9) . . ?
C8D C4D Ru1D 129.7(11) . . ?
C6D C5D C4D 121.3(9) . . ?
C6D C5D Ru1D 71.4(10) . . ?
C4D C5D Ru1D 67.9(9) . . ?
C5D C6D C1D 122.2(9) . . ?
C5D C6D Ru1D 74.1(10) . . ?
C1D C6D Ru1D 70.6(15) . . ?
C10D C8D C4D 108.9(9) . . ?
C10D C8D C9D 112.0(9) . . ?
C4D C8D C9D 106.9(9) . . ?
C2D' C1D' C6D' 117.1(8) . . ?
C2D' C1D' C7D' 122.4(9) . . ?
C6D' C1D' C7D' 120.4(9) . . ?
C2D' C1D' Ru1D 73.9(14) . . ?
C6D' C1D' Ru1D 69.8(15) . . ?
C7D' C1D' Ru1D 130(3) . . ?
C1D' C2D' C3D' 120.9(9) . . ?
C1D' C2D' Ru1D 69.3(15) . . ?
C3D' C2D' Ru1D 71.2(10) . . ?
C4D' C3D' C2D' 122.2(8) . . ?
C4D' C3D' Ru1D 71.5(9) . . ?
C2D' C3D' Ru1D 71.4(10) . . ?
C3D' C4D' C5D' 116.1(7) . . ?
C3D' C4D' C8D' 127.9(8) . . ?
C5D' C4D' C8D' 115.8(9) . . ?
C3D' C4D' Ru1D 72.5(10) . . ?
C5D' C4D' Ru1D 67.9(10) . . ?
C8D' C4D' Ru1D 133.1(11) . . ?
C6D' C5D' C4D' 121.3(9) . . ?
C6D' C5D' Ru1D 71.3(13) . . ?
C4D' C5D' Ru1D 73.1(10) . . ?
C5D' C6D' C1D' 122.2(9) . . ?
C5D' C6D' Ru1D 71.5(13) . . ?
C1D' C6D' Ru1D 72.0(17) . . ?
C4D' C8D' C10X 108.4(9) . . ?
C4D' C8D' C9D' 104.5(9) . . ?
C10X C8D' C9D' 117.2(17) . . ?

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
C6A C1A C2A C3A 1(4) . . . . ?
C7A C1A C2A C3A 178(3) . . . . ?
Ru1A C1A C2A C3A 56(2) . . . . ?
C6A C1A C2A Ru1A -54(2) . . . . ?
C7A C1A C2A Ru1A 122(3) . . . . ?
C1A C2A C3A C4A -2(4) . . . . ?
Ru1A C2A C3A C4A 57(2) . . . . ?
C1A C2A C3A Ru1A -59(2) . . . . ?
C2A C3A C4A C5A -1(3) . . . . ?
Ru1A C3A C4A C5A 56.5(14) . . . . ?
C2A C3A C4A C8A 178.1(19) . . . . ?
Ru1A C3A C4A C8A -124.9(12) . . . . ?
C2A C3A C4A Ru1A -57(2) . . . . ?
C8A C4A C5A C6A -174.5(19) . . . . ?
C3A C4A C5A C6A 4(3) . . . . ?
Ru1A C4A C5A C6A 59(2) . . . . ?
C8A C4A C5A Ru1A 126.8(15) . . . . ?
C3A C4A C5A Ru1A -54.7(15) . . . . ?
C2A C1A C6A C5A 2(4) . . . . ?
C7A C1A C6A C5A -174(3) . . . . ?
Ru1A C1A C6A C5A -49(2) . . . . ?
C2A C1A C6A Ru1A 51(2) . . . . ?
C7A C1A C6A Ru1A -125(3) . . . . ?
C4A C5A C6A C1A -5(4) . . . . ?
Ru1A C5A C6A C1A 51(2) . . . . ?
C4A C5A C6A Ru1A -55.9(18) . . . . ?
C5A C4A C8A C10A -27(2) . . . . ?
C3A C4A C8A C10A 155(2) . . . . ?
Ru1A C4A C8A C10A 71.1(18) . . . . ?
C5A C4A C8A C9A 100(2) . . . . ?
C3A C4A C8A C9A -79(2) . . . . ?
Ru1A C4A C8A C9A -162.4(13) . . . . ?
C6A' C1A' C2A' C3A' 8(5) . . . . ?
C7A' C1A' C2A' C3A' -177(4) . . . . ?
Ru1A C1A' C2A' C3A' -53(3) . . . . ?
C6A' C1A' C2A' Ru1A 60(3) . . . . ?
C7A' C1A' C2A' Ru1A -125(4) . . . . ?
C1A' C2A' C3A' C4A' -3(5) . . . . ?
Ru1A C2A' C3A' C4A' -54(3) . . . . ?
C1A' C2A' C3A' Ru1A 50(3) . . . . ?
C2A' C3A' C4A' C8A' -173(3) . . . . ?
Ru1A C3A' C4A' C8A' 135(2) . . . . ?
C2A' C3A' C4A' C5A' 0(5) . . . . ?
Ru1A C3A' C4A' C5A' -52(2) . . . . ?
C2A' C3A' C4A' Ru1A 52(3) . . . . ?
C3A' C4A' C5A' C6A' -1(5) . . . . ?
C8A' C4A' C5A' C6A' 171(3) . . . . ?
Ru1A C4A' C5A' C6A' -54(3) . . . . ?
C3A' C4A' C5A' Ru1A 53(2) . . . . ?
C8A' C4A' C5A' Ru1A -135(2) . . . . ?
C2A' C1A' C6A' C5A' -9(5) . . . . ?
C7A' C1A' C6A' C5A' 177(4) . . . . ?
Ru1A C1A' C6A' C5A' 50(3) . . . . ?
C2A' C1A' C6A' Ru1A -59(3) . . . . ?
C7A' C1A' C6A' Ru1A 126(4) . . . . ?
C4A' C5A' C6A' C1A' 6(5) . . . . ?
Ru1A C5A' C6A' C1A' -49(3) . . . . ?
C4A' C5A' C6A' Ru1A 55(3) . . . . ?
C3A' C4A' C8A' C10R -6(3) . . . . ?
C5A' C4A' C8A' C10R -178(3) . . . . ?
Ru1A C4A' C8A' C10R 85.3(18) . . . . ?
C3A' C4A' C8A' C9A' 115(3) . . . . ?
C5A' C4A' C8A' C9A' -56(3) . . . . ?
Ru1A C4A' C8A' C9A' -153.2(18) . . . . ?
O1A P1A C11A C12A 41.8(5) . . . . ?
C15A P1A C11A C12A -65.0(5) . . . . ?
Ru1A P1A C11A C12A 166.9(3) . . . . ?
O1A P1A C11A C13A 162.0(4) . . . . ?
C15A P1A C11A C13A 55.2(5) . . . . ?
Ru1A P1A C11A C13A -72.9(4) . . . . ?
O1A P1A C11A C14A -79.6(5) . . . . ?
C15A P1A C11A C14A 173.6(4) . . . . ?
Ru1A P1A C11A C14A 45.5(5) . . . . ?
C6B C1B C2B C3B -6(2) . . . . ?
C7B C1B C2B C3B -179.6(14) . . . . ?
Ru1B C1B C2B C3B 49.7(14) . . . . ?
C6B C1B C2B Ru1B -56.0(11) . . . . ?
C7B C1B C2B Ru1B 130.7(10) . . . . ?
C1B C2B C3B C4B 1(2) . . . . ?
Ru1B C2B C3B C4B 52.2(15) . . . . ?
C1B C2B C3B Ru1B -50.9(13) . . . . ?
C2B C3B C4B C5B 2(2) . . . . ?
Ru1B C3B C4B C5B 56.7(14) . . . . ?
C2B C3B C4B C8B 177.9(16) . . . . ?
Ru1B C3B C4B C8B -127.5(14) . . . . ?
C2B C3B C4B Ru1B -54.6(15) . . . . ?
C8B C4B C5B C6B -175.9(18) . . . . ?
C3B C4B C5B C6B -1(3) . . . . ?
Ru1B C4B C5B C6B 57.3(19) . . . . ?
C8B C4B C5B Ru1B 126.9(17) . . . . ?
C3B C4B C5B Ru1B -57.8(13) . . . . ?
C2B C1B C6B C5B 8(2) . . . . ?
C7B C1B C6B C5B -179.3(15) . . . . ?
Ru1B C1B C6B C5B -47.3(16) . . . . ?
C2B C1B C6B Ru1B 55.1(10) . . . . ?
C7B C1B C6B Ru1B -132.0(11) . . . . ?
C4B C5B C6B C1B -5(3) . . . . ?
Ru1B C5B C6B C1B 50.1(15) . . . . ?
C4B C5B C6B Ru1B -54.8(18) . . . . ?
C5B C4B C8B C9B -30(3) . . . . ?
C3B C4B C8B C9B 154.5(19) . . . . ?
Ru1B C4B C8B C9B 64.9(18) . . . . ?
C5B C4B C8B C10B 95(2) . . . . ?
C3B C4B C8B C10B -81(2) . . . . ?
Ru1B C4B C8B C10B -170.2(17) . . . . ?
O1B P1B C11B C12B -168.5(9) . . . . ?
C15B P1B C11B C12B -61.8(10) . . . . ?
Ru1B P1B C11B C12B 66.6(9) . . . . ?
O1B P1B C11B C13B -46.7(10) . . . . ?
C15B P1B C11B C13B 60.0(10) . . . . ?
Ru1B P1B C11B C13B -171.6(8) . . . . ?
O1B P1B C11B C14B 71.7(9) . . . . ?
C15B P1B C11B C14B 178.4(9) . . . . ?
Ru1B P1B C11B C14B -53.2(9) . . . . ?
C6' C1' C2' C3' -5(3) . . . . ?
C7' C1' C2' C3' 176(2) . . . . ?
Ru1' C1' C2' C3' 51(2) . . . . ?
C6' C1' C2' Ru1' -56.7(17) . . . . ?
C7' C1' C2' Ru1' 124.9(19) . . . . ?
C1' C2' C3' C4' 9(4) . . . . ?
Ru1' C2' C3' C4' 59(3) . . . . ?
C1' C2' C3' Ru1' -50(2) . . . . ?
C2' C3' C4' C8' 174(2) . . . . ?
Ru1' C3' C4' C8' -129.1(17) . . . . ?
C2' C3' C4' C5' -6(4) . . . . ?
Ru1' C3' C4' C5' 51(2) . . . . ?
C2' C3' C4' Ru1' -57(2) . . . . ?
C8' C4' C5' C6' 180(2) . . . . ?
C3' C4' C5' C6' -1(4) . . . . ?
Ru1' C4' C5' C6' 50(3) . . . . ?
C8' C4' C5' Ru1' 130(2) . . . . ?
C3' C4' C5' Ru1' -50(2) . . . . ?
C2' C1' C6' C5' -1(3) . . . . ?
C7' C1' C6' C5' 178(2) . . . . ?
Ru1' C1' C6' C5' -57(2) . . . . ?
C2' C1' C6' Ru1' 56.7(17) . . . . ?
C7' C1' C6' Ru1' -125(2) . . . . ?
C4' C5' C6' C1' 4(4) . . . . ?
Ru1' C5' C6' C1' 56(2) . . . . ?
C4' C5' C6' Ru1' -52(3) . . . . ?
C5' C4' C8' C10' -20(3) . . . . ?
C3' C4' C8' C10' 160(2) . . . . ?
Ru1' C4' C8' C10' 75.2(17) . . . . ?
C5' C4' C8' C9' 101(3) . . . . ?
C3' C4' C8' C9' -79(3) . . . . ?
Ru1' C4' C8' C9' -163.8(16) . . . . ?
O1' P1' C11' C12' 166.9(9) . . . . ?
C15' P1' C11' C12' 59.9(10) . . . . ?
Ru1' P1' C11' C12' -68.4(9) . . . . ?
O1' P1' C11' C13' 46.0(9) . . . . ?
C15' P1' C11' C13' -61.0(10) . . . . ?
Ru1' P1' C11' C13' 170.7(8) . . . . ?
O1' P1' C11' C14' -71.8(9) . . . . ?
C15' P1' C11' C14' -178.7(9) . . . . ?
Ru1' P1' C11' C14' 52.9(9) . . . . ?
O1B" P1B" C11" C14" 44.5(19) . . . . ?
C15" P1B" C11" C14" -64(2) . . . . ?
Ru1" P1B" C11" C14" 165.2(18) . . . . ?
O1B" P1B" C11" C12" 165.8(17) . . . . ?
C15" P1B" C11" C12" 57.3(19) . . . . ?
Ru1" P1B" C11" C12" -73.5(17) . . . . ?
O1B" P1B" C11" C13" -74.7(17) . . . . ?
C15" P1B" C11" C13" 176.8(17) . . . . ?
Ru1" P1B" C11" C13" 46.0(17) . . . . ?
C6B" C1B" C2B" C3B" 8(7) . . . . ?
C7B" C1B" C2B" C3B" 178(4) . . . . ?
Ru1" C1B" C2B" C3B" -43(4) . . . . ?
C6B" C1B" C2B" Ru1" 51(4) . . . . ?
C7B" C1B" C2B" Ru1" -139(4) . . . . ?
C1B" C2B" C3B" C4B" -11(7) . . . . ?
Ru1" C2B" C3B" C4B" -60(3) . . . . ?
C1B" C2B" C3B" Ru1" 50(5) . . . . ?
C2B" C3B" C4B" C5B" 7(5) . . . . ?
Ru1" C3B" C4B" C5B" -61(2) . . . . ?
C2B" C3B" C4B" C8B" -155(4) . . . . ?
Ru1" C3B" C4B" C8B" 136(2) . . . . ?
C2B" C3B" C4B" Ru1" 68(4) . . . . ?
C3B" C4B" C5B" C6B" -2(5) . . . . ?
C8B" C4B" C5B" C6B" 163(4) . . . . ?
Ru1" C4B" C5B" C6B" -64(4) . . . . ?
C3B" C4B" C5B" Ru1" 62(3) . . . . ?
C8B" C4B" C5B" Ru1" -133.2(17) . . . . ?
C4B" C5B" C6B" C1B" 0(7) . . . . ?
Ru1" C5B" C6B" C1B" -58(4) . . . . ?
C4B" C5B" C6B" Ru1" 58(3) . . . . ?
C2B" C1B" C6B" C5B" -3(7) . . . . ?
C7B" C1B" C6B" C5B" -173(4) . . . . ?
Ru1" C1B" C6B" C5B" 51(4) . . . . ?
C2B" C1B" C6B" Ru1" -54(4) . . . . ?
C7B" C1B" C6B" Ru1" 136(3) . . . . ?
C3B" C4B" C8B" C10" 27(3) . . . . ?
C5B" C4B" C8B" C10" -136(3) . . . . ?
Ru1" C4B" C8B" C10" 134(2) . . . . ?
C3B" C4B" C8B" C9" -96(3) . . . . ?
C5B" C4B" C8B" C9" 101(3) . . . . ?
Ru1" C4B" C8B" C9" 11(2) . . . . ?
C6C C1C C2C C3C 0.1(9) . . . . ?
C7C C1C C2C C3C 179.9(6) . . . . ?
Ru1C C1C C2C C3C 54.4(5) . . . . ?
C6C C1C C2C Ru1C -54.3(5) . . . . ?
C7C C1C C2C Ru1C 125.5(6) . . . . ?
C1C C2C C3C C4C 0.0(9) . . . . ?
Ru1C C2C C3C C4C 53.1(5) . . . . ?
C1C C2C C3C Ru1C -53.1(5) . . . . ?
C2C C3C C4C C5C 1.3(9) . . . . ?
Ru1C C3C C4C C5C 54.2(6) . . . . ?
C2C C3C C4C C8C 178.7(6) . . . . ?
Ru1C C3C C4C C8C -128.4(6) . . . . ?
C2C C3C C4C Ru1C -52.9(5) . . . . ?
C3C C4C C5C C6C -2.6(10) . . . . ?
C8C C4C C5C C6C -179.9(6) . . . . ?
Ru1C C4C C5C C6C 52.1(5) . . . . ?
C3C C4C C5C Ru1C -54.7(5) . . . . ?
C8C C4C C5C Ru1C 128.0(6) . . . . ?
C2C C1C C6C C5C -1.4(9) . . . . ?
C7C C1C C6C C5C 178.8(6) . . . . ?
Ru1C C1C C6C C5C -56.5(5) . . . . ?
C2C C1C C6C Ru1C 55.1(5) . . . . ?
C7C C1C C6C Ru1C -124.7(6) . . . . ?
C4C C5C C6C C1C 2.7(9) . . . . ?
Ru1C C5C C6C C1C 56.2(5) . . . . ?
C4C C5C C6C Ru1C -53.5(6) . . . . ?
C5C C4C C8C C10C -20.0(10) . . . . ?
C3C C4C C8C C10C 162.6(7) . . . . ?
Ru1C C4C C8C C10C 72.2(9) . . . . ?
C5C C4C C8C C9C 103.8(8) . . . . ?
C3C C4C C8C C9C -73.5(8) . . . . ?
Ru1C C4C C8C C9C -164.0(6) . . . . ?
O1C P1C C11C C12C 170.5(6) . . . . ?
C15C P1C C11C C12C 62.8(7) . . . . ?
Ru1C P1C C11C C12C -66.0(7) . . . . ?
O1C P1C C11C C14C 49.8(6) . . . . ?
C15C P1C C11C C14C -57.9(7) . . . . ?
Ru1C P1C C11C C14C 173.3(5) . . . . ?
O1C P1C C11C C13C -70.6(6) . . . . ?
C15C P1C C11C C13C -178.3(6) . . . . ?
Ru1C P1C C11C C13C 52.9(6) . . . . ?
O1D P1D C11D C14D 42.4(6) . . . . ?
C15D P1D C11D C14D -63.5(7) . . . . ?
Ru1D P1D C11D C14D 164.2(5) . . . . ?
O1D P1D C11D C12D 163.4(6) . . . . ?
C15D P1D C11D C12D 57.5(7) . . . . ?
Ru1D P1D C11D C12D -74.8(6) . . . . ?
O1D P1D C11D C13D -77.0(6) . . . . ?
C15D P1D C11D C13D 177.1(6) . . . . ?
Ru1D P1D C11D C13D 44.8(6) . . . . ?
C6D C1D C2D C3D -4(4) . . . . ?
C7D C1D C2D C3D 179(3) . . . . ?
Ru1D C1D C2D C3D 54(2) . . . . ?
C6D C1D C2D Ru1D -57(3) . . . . ?
C7D C1D C2D Ru1D 125(4) . . . . ?
C1D C2D C3D C4D 2(4) . . . . ?
Ru1D C2D C3D C4D 57.8(19) . . . . ?
C1D C2D C3D Ru1D -56(3) . . . . ?
C2D C3D C4D C5D 3(3) . . . . ?
Ru1D C3D C4D C5D 60.1(16) . . . . ?
C2D C3D C4D C8D 178.6(19) . . . . ?
Ru1D C3D C4D C8D -124.6(18) . . . . ?
C2D C3D C4D Ru1D -56.7(19) . . . . ?
C3D C4D C5D C6D -7(3) . . . . ?
C8D C4D C5D C6D 176.8(18) . . . . ?
Ru1D C4D C5D C6D 49.6(18) . . . . ?
C3D C4D C5D Ru1D -57.0(16) . . . . ?
C8D C4D C5D Ru1D 127.2(15) . . . . ?
C4D C5D C6D C1D 6(4) . . . . ?
Ru1D C5D C6D C1D 54(3) . . . . ?
C4D C5D C6D Ru1D -48.1(17) . . . . ?
C2D C1D C6D C5D 0(5) . . . . ?
C7D C1D C6D C5D 177(3) . . . . ?
Ru1D C1D C6D C5D -56(2) . . . . ?
C2D C1D C6D Ru1D 55(3) . . . . ?
C7D C1D C6D Ru1D -127(4) . . . . ?
C3D C4D C8D C10D 27(2) . . . . ?
C5D C4D C8D C10D -157.7(17) . . . . ?
Ru1D C4D C8D C10D -66.0(15) . . . . ?
C3D C4D C8D C9D -94(2) . . . . ?
C5D C4D C8D C9D 81.1(19) . . . . ?
Ru1D C4D C8D C9D 172.8(14) . . . . ?
C6D' C1D' C2D' C3D' -5(5) . . . . ?
C7D' C1D' C2D' C3D' 179(3) . . . . ?
Ru1D C1D' C2D' C3D' 51(2) . . . . ?
C6D' C1D' C2D' Ru1D -57(3) . . . . ?
C7D' C1D' C2D' Ru1D 128(4) . . . . ?
C1D' C2D' C3D' C4D' 2(4) . . . . ?
Ru1D C2D' C3D' C4D' 52.7(19) . . . . ?
C1D' C2D' C3D' Ru1D -50(3) . . . . ?
C2D' C3D' C4D' C5D' 1(3) . . . . ?
Ru1D C3D' C4D' C5D' 53.6(16) . . . . ?
C2D' C3D' C4D' C8D' 175.9(19) . . . . ?
Ru1D C3D' C4D' C8D' -131.5(19) . . . . ?
C2D' C3D' C4D' Ru1D -52.7(19) . . . . ?
C3D' C4D' C5D' C6D' -1(3) . . . . ?
C8D' C4D' C5D' C6D' -177(2) . . . . ?
Ru1D C4D' C5D' C6D' 55(2) . . . . ?
C3D' C4D' C5D' Ru1D -55.9(17) . . . . ?
C8D' C4D' C5D' Ru1D 128.5(14) . . . . ?
C4D' C5D' C6D' C1D' -2(4) . . . . ?
Ru1D C5D' C6D' C1D' 54(3) . . . . ?
C4D' C5D' C6D' Ru1D -56(2) . . . . ?
C2D' C1D' C6D' C5D' 5(5) . . . . ?
C7D' C1D' C6D' C5D' -179(3) . . . . ?
Ru1D C1D' C6D' C5D' -53(3) . . . . ?
C2D' C1D' C6D' Ru1D 59(3) . . . . ?
C7D' C1D' C6D' Ru1D -126(4) . . . . ?
C3D' C4D' C8D' C10X 15(2) . . . . ?
C5D' C4D' C8D' C10X -170.4(17) . . . . ?
Ru1D C4D' C8D' C10X -87.3(14) . . . . ?
C3D' C4D' C8D' C9D' -111(3) . . . . ?
C5D' C4D' C8D' C9D' 64(2) . . . . ?
Ru1D C4D' C8D' C9D' 147.1(19) . . . . ?

_refine_diff_density_max         1.062
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.107
####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1828254'
_audit_update_record             
;
2018-03-07 deposited with the CCDC.
2018-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H13 Au Cl O P'
_chemical_formula_weight         352.54
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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_space_group_IT_number           144
_symmetry_space_group_name_H-M   P3(1)
_space_group_name_Hall           'P 31'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'

_cell_length_a                   15.7761(2)
_cell_length_b                   15.7761(2)
_cell_length_c                   9.66840(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2083.94(6)
_cell_formula_units_Z            9
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24861
_cell_measurement_theta_min      2.0790
_cell_measurement_theta_max      33.0870

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.528
_exptl_crystal_F_000             1458
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    16.276
_shelx_estimated_absorpt_T_min   0.293
_shelx_estimated_absorpt_T_max   0.497
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_T_max  0.497
_exptl_absorpt_process_details   
; 
 CrysAlisPro 1.171.38.37f (Rigaku OD, 2015)
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus rotating anode X-ray tube'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_diffrn_source_power             50
_diffrn_source_current           24
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            31856
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.581
_diffrn_reflns_theta_max         33.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9762
_reflns_number_gt                9614
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_max     0.897
_reflns_Friedel_fraction_full    0.998

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.37f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.37f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.37f (Rigaku OD, 2015)'
_computing_structure_solution    Sir2014
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0868P)²+27.9054P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_chemical_absolute_configuration ad
_refine_ls_abs_structure_Flack   0.027(14)
_refine_ls_number_reflns         9762
_refine_ls_number_parameters     259
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1282
_refine_ls_wR_factor_gt          0.1279
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Au1A Au 0.62107(4) 0.29310(3) 0.11770(5) 0.01183(10) Uani 1 1 d . . . . .
Cl1A Cl 0.6397(3) 0.4476(3) 0.1455(3) 0.0163(6) Uani 1 1 d . . . . .
P1A P 0.6010(3) 0.1432(2) 0.0937(4) 0.0123(6) Uani 1 1 d . . . . .
O1A O 0.5699(11) 0.0799(9) 0.2340(11) 0.022(2) Uani 1 1 d . . . . .
H1A H 0.5477 0.1034 0.2890 0.033 Uiso 1 1 calc R U . . .
C1A C 0.7101(12) 0.1432(11) 0.0428(18) 0.020(3) Uani 1 1 d . . . . .
H1A1 H 0.7607 0.1787 0.1098 0.031 Uiso 1 1 calc R U . . .
H1A2 H 0.7310 0.1739 -0.0460 0.031 Uiso 1 1 calc R U . . .
H1A3 H 0.6972 0.0770 0.0375 0.031 Uiso 1 1 calc R U . . .
C2A C 0.5046(11) 0.0654(10) -0.0292(14) 0.016(2) Uani 1 1 d . . . . .
C3A C 0.5345(15) 0.1106(12) -0.1741(16) 0.023(3) Uani 1 1 d . . . . .
H3A1 H 0.4812 0.0752 -0.2372 0.035 Uiso 1 1 calc R U . . .
H3A2 H 0.5905 0.1070 -0.2049 0.035 Uiso 1 1 calc R U . . .
H3A3 H 0.5506 0.1778 -0.1709 0.035 Uiso 1 1 calc R U . . .
C4A C 0.4096(12) 0.0613(14) 0.015(2) 0.027(3) Uani 1 1 d . . . . .
H4A1 H 0.3621 0.0328 -0.0575 0.041 Uiso 1 1 calc R U . . .
H4A2 H 0.4222 0.1263 0.0339 0.041 Uiso 1 1 calc R U . . .
H4A3 H 0.3849 0.0221 0.0973 0.041 Uiso 1 1 calc R U . . .
C5A C 0.4902(14) -0.0386(12) -0.0293(18) 0.024(3) Uani 1 1 d . . . . .
H5A1 H 0.4850 -0.0611 0.0643 0.036 Uiso 1 1 calc R U . . .
H5A2 H 0.5451 -0.0377 -0.0734 0.036 Uiso 1 1 calc R U . . .
H5A3 H 0.4314 -0.0818 -0.0788 0.036 Uiso 1 1 calc R U . . .
Au1B Au 0.37786(3) 0.70081(3) 0.08087(5) 0.01002(10) Uani 1 1 d . . . . .
Cl1B Cl 0.2404(2) 0.7179(3) 0.0554(3) 0.0146(5) Uani 1 1 d . . . . .
P1B P 0.5103(3) 0.6845(3) 0.0997(4) 0.0112(5) Uani 1 1 d . . . . .
O1B O 0.5680(9) 0.7023(10) -0.0438(11) 0.021(2) Uani 1 1 d . . . . .
H1B H 0.5574 0.7381 -0.0934 0.032 Uiso 1 1 calc R U . . .
C1B C 0.4818(12) 0.5630(11) 0.1503(15) 0.017(2) Uani 1 1 d . . . . .
H1B1 H 0.4407 0.5168 0.0815 0.025 Uiso 1 1 calc R U . . .
H1B2 H 0.4483 0.5467 0.2376 0.025 Uiso 1 1 calc R U . . .
H1B3 H 0.5413 0.5608 0.1589 0.025 Uiso 1 1 calc R U . . .
C2B C 0.6045(9) 0.7700(10) 0.2200(14) 0.014(2) Uani 1 1 d . . . . .
C3B C 0.5636(12) 0.7464(13) 0.3697(15) 0.021(3) Uani 1 1 d . . . . .
H3B1 H 0.5485 0.6812 0.3936 0.032 Uiso 1 1 calc R U . . .
H3B2 H 0.5053 0.7510 0.3753 0.032 Uiso 1 1 calc R U . . .
H3B3 H 0.6118 0.7922 0.4327 0.032 Uiso 1 1 calc R U . . .
C4B C 0.6269(12) 0.8741(11) 0.1804(17) 0.021(3) Uani 1 1 d . . . . .
H4B1 H 0.6889 0.9214 0.2187 0.032 Uiso 1 1 calc R U . . .
H4B2 H 0.5765 0.8852 0.2164 0.032 Uiso 1 1 calc R U . . .
H4B3 H 0.6291 0.8804 0.0815 0.032 Uiso 1 1 calc R U . . .
C5B C 0.6970(12) 0.7633(16) 0.208(2) 0.028(4) Uani 1 1 d . . . . .
H5B1 H 0.7034 0.7455 0.1155 0.042 Uiso 1 1 calc R U . . .
H5B2 H 0.6933 0.7145 0.2713 0.042 Uiso 1 1 calc R U . . .
H5B3 H 0.7528 0.8255 0.2307 0.042 Uiso 1 1 calc R U . . .
Au1C Au 0.96623(4) 0.95038(3) 0.08855(5) 0.01157(10) Uani 1 1 d . . . . .
P1C P 1.0162(3) 0.8411(3) 0.0678(4) 0.0124(6) Uani 1 1 d . . . . .
Cl1C Cl 0.9164(3) 1.0654(2) 0.1172(3) 0.0149(5) Uani 1 1 d . . . . .
O1C O 1.0071(10) 0.7829(9) 0.2094(12) 0.022(2) Uani 1 1 d . . . . .
H1C H 0.9864 0.8035 0.2712 0.032 Uiso 1 1 calc R U . . .
C1C C 1.1451(11) 0.8979(12) 0.0248(18) 0.021(3) Uani 1 1 d . . . . .
H1C1 H 1.1830 0.9458 0.0937 0.031 Uiso 1 1 calc R U . . .
H1C2 H 1.1564 0.9292 -0.0639 0.031 Uiso 1 1 calc R U . . .
H1C3 H 1.1641 0.8489 0.0216 0.031 Uiso 1 1 calc R U . . .
C2C C 0.9492(10) 0.7419(10) -0.0576(13) 0.013(2) Uani 1 1 d . . . . .
C3C C 0.9584(12) 0.7861(12) -0.2021(16) 0.020(3) Uani 1 1 d . . . . .
H3C1 H 0.9257 0.7344 -0.2684 0.031 Uiso 1 1 calc R U . . .
H3C2 H 1.0263 0.8249 -0.2264 0.031 Uiso 1 1 calc R U . . .
H3C3 H 0.9290 0.8267 -0.2020 0.031 Uiso 1 1 calc R U . . .
C4C C 0.8413(12) 0.6863(13) -0.0144(17) 0.023(3) Uani 1 1 d . . . . .
H4C1 H 0.8123 0.7261 -0.0322 0.034 Uiso 1 1 calc R U . . .
H4C2 H 0.8366 0.6713 0.0825 0.034 Uiso 1 1 calc R U . . .
H4C3 H 0.8074 0.6267 -0.0665 0.034 Uiso 1 1 calc R U . . .
C5C C 0.9895(12) 0.6713(11) -0.0600(16) 0.019(3) Uani 1 1 d . . . . .
H5C1 H 0.9927 0.6513 0.0327 0.028 Uiso 1 1 calc R U . . .
H5C2 H 1.0538 0.7035 -0.0999 0.028 Uiso 1 1 calc R U . . .
H5C3 H 0.9471 0.6148 -0.1143 0.028 Uiso 1 1 calc R U . . .


_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
Au1A P1A 2.236(3) . ?
Au1A Cl1A 2.320(3) . ?
P1A O1A 1.608(11) . ?
P1A C1A 1.790(16) . ?
P1A C2A 1.834(15) . ?
C2A C4A 1.53(2) . ?
C2A C3A 1.54(2) . ?
C2A C5A 1.54(2) . ?
Au1B P1B 2.236(3) . ?
Au1B Cl1B 2.329(3) . ?
P1B O1B 1.605(12) . ?
P1B C1B 1.804(15) . ?
P1B C2B 1.838(14) . ?
C2B C5B 1.52(2) . ?
C2B C4B 1.55(2) . ?
C2B C3B 1.55(2) . ?
Au1C P1C 2.235(3) . ?
Au1C Cl1C 2.326(3) . ?
P1C O1C 1.614(12) . ?
P1C C1C 1.813(15) . ?
P1C C2C 1.838(14) . ?
C2C C4C 1.53(2) . ?
C2C C5C 1.534(19) . ?
C2C C3C 1.54(2) . ?

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
P1A Au1A Cl1A 178.98(14) . . ?
O1A P1A C1A 103.1(8) . . ?
O1A P1A C2A 103.7(7) . . ?
C1A P1A C2A 107.3(7) . . ?
O1A P1A Au1A 114.0(4) . . ?
C1A P1A Au1A 113.6(5) . . ?
C2A P1A Au1A 114.0(5) . . ?
C4A C2A C3A 110.1(14) . . ?
C4A C2A C5A 109.6(13) . . ?
C3A C2A C5A 110.0(13) . . ?
C4A C2A P1A 108.3(11) . . ?
C3A C2A P1A 108.7(11) . . ?
C5A C2A P1A 110.2(11) . . ?
P1B Au1B Cl1B 178.60(12) . . ?
O1B P1B C1B 103.8(7) . . ?
O1B P1B C2B 103.8(7) . . ?
C1B P1B C2B 106.8(7) . . ?
O1B P1B Au1B 113.0(4) . . ?
C1B P1B Au1B 113.2(5) . . ?
C2B P1B Au1B 115.2(5) . . ?
C5B C2B C4B 109.8(13) . . ?
C5B C2B C3B 110.5(13) . . ?
C4B C2B C3B 109.5(13) . . ?
C5B C2B P1B 110.7(11) . . ?
C4B C2B P1B 107.2(9) . . ?
C3B C2B P1B 109.1(10) . . ?
P1C Au1C Cl1C 178.17(13) . . ?
O1C P1C C1C 103.6(7) . . ?
O1C P1C C2C 103.1(6) . . ?
C1C P1C C2C 107.2(7) . . ?
O1C P1C Au1C 113.3(5) . . ?
C1C P1C Au1C 112.3(5) . . ?
C2C P1C Au1C 116.2(4) . . ?
C4C C2C C5C 109.5(12) . . ?
C4C C2C C3C 109.5(12) . . ?
C5C C2C C3C 109.7(12) . . ?
C4C C2C P1C 108.0(10) . . ?
C5C C2C P1C 111.0(10) . . ?
C3C C2C P1C 109.3(10) . . ?

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
O1A P1A C2A C4A 69.3(12) . . . . ?
C1A P1A C2A C4A 178.0(11) . . . . ?
Au1A P1A C2A C4A -55.3(11) . . . . ?
O1A P1A C2A C3A -171.1(11) . . . . ?
C1A P1A C2A C3A -62.4(12) . . . . ?
Au1A P1A C2A C3A 64.3(11) . . . . ?
O1A P1A C2A C5A -50.5(13) . . . . ?
C1A P1A C2A C5A 58.2(13) . . . . ?
Au1A P1A C2A C5A -175.1(10) . . . . ?
O1B P1B C2B C5B -47.2(13) . . . . ?
C1B P1B C2B C5B 62.1(13) . . . . ?
Au1B P1B C2B C5B -171.3(10) . . . . ?
O1B P1B C2B C4B 72.5(11) . . . . ?
C1B P1B C2B C4B -178.2(10) . . . . ?
Au1B P1B C2B C4B -51.5(11) . . . . ?
O1B P1B C2B C3B -169.0(10) . . . . ?
C1B P1B C2B C3B -59.7(12) . . . . ?
Au1B P1B C2B C3B 66.9(11) . . . . ?
O1C P1C C2C C4C 65.5(11) . . . . ?
C1C P1C C2C C4C 174.4(11) . . . . ?
Au1C P1C C2C C4C -59.1(11) . . . . ?
O1C P1C C2C C5C -54.5(11) . . . . ?
C1C P1C C2C C5C 54.5(12) . . . . ?
Au1C P1C C2C C5C -179.0(8) . . . . ?
O1C P1C C2C C3C -175.5(10) . . . . ?
C1C P1C C2C C3C -66.6(11) . . . . ?
Au1C P1C C2C C3C 59.9(11) . . . . ?

_refine_diff_density_max         2.554
_refine_diff_density_min         -3.519
_refine_diff_density_rms         0.306
####################################################################### 
# 
# 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_16-OH
_database_code_depnum_ccdc_archive 'CCDC 1828256'
_audit_update_record             
;
2018-03-07 deposited with the CCDC.
2018-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H50 Cl2 O4 P4 Pd2'
_chemical_formula_weight         762.18
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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           4
_symmetry_space_group_name_H-M   P2(1)
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.4353(5)
_cell_length_b                   17.0371(10)
_cell_length_c                   12.4919(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.4112(19)
_cell_angle_gamma                90
_cell_volume                     1582.38(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      30.52

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.530
_shelx_estimated_absorpt_T_min   0.657
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_process_details   
; 
 CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus rotating anode X-ray tube'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_diffrn_source_power             50
_diffrn_source_current           24
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 200
_diffrn_reflns_number            22738
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.630
_diffrn_reflns_theta_max         30.575
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             8728
_reflns_number_gt                8483
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_max     0.798
_reflns_Friedel_fraction_full    0.912

_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.
;

_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²+8.9486P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_chemical_absolute_configuration ad
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_number_reflns         8728
_refine_ls_number_parameters     308
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1066
_refine_ls_wR_factor_gt          0.1060
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Pd1 Pd 0.79542(7) 0.24558(3) 0.33518(4) 0.01543(11) Uani 1 1 d . . . . .
Pd2 Pd 0.80357(7) 0.09501(3) 0.16673(4) 0.01519(11) Uani 1 1 d . . . . .
Cl1 Cl 0.8974(3) 0.11053(11) 0.35391(15) 0.0200(4) Uani 1 1 d . . . . .
Cl2 Cl 0.9075(2) 0.23037(11) 0.15321(14) 0.0192(4) Uani 1 1 d . . . . .
P1 P 0.6511(3) 0.24438(16) 0.49304(16) 0.0267(4) Uani 1 1 d . . . . .
P2 P 0.7374(3) 0.37527(13) 0.31640(19) 0.0227(4) Uani 1 1 d . . . . .
P3 P 0.6821(3) 0.09477(16) 0.00177(16) 0.0265(4) Uani 1 1 d . . . . .
P4 P 0.7499(3) -0.03475(13) 0.18359(19) 0.0222(4) Uani 1 1 d . . . . .
O1 O 0.6148(11) 0.3231(4) 0.5474(6) 0.0407(18) Uani 1 1 d . . . . .
O2 O 0.6114(10) 0.4152(4) 0.3990(6) 0.0406(18) Uani 1 1 d D . . . .
O3 O 0.6454(12) 0.0154(4) -0.0530(6) 0.0420(18) Uani 1 1 d D . . . .
H1P H 0.627(16) -0.021(4) -0.007(5) 0.050 Uiso 1 1 d D U . . .
O4 O 0.6276(11) -0.0745(4) 0.0985(6) 0.0419(18) Uani 1 1 d D . . . .
H2P H 0.6046 0.3876 0.4555 0.050 Uiso 1 1 d DR U . . .
C1 C 0.775(2) 0.1875(9) 0.5908(8) 0.060(4) Uani 1 1 d . . . . .
H1A H 0.8987 0.2074 0.5961 0.089 Uiso 1 1 calc R U . . .
H1B H 0.7777 0.1323 0.5686 0.089 Uiso 1 1 calc R U . . .
H1C H 0.7170 0.1918 0.6606 0.089 Uiso 1 1 calc R U . . .
C2 C 0.4309(14) 0.1952(6) 0.4738(10) 0.040(3) Uani 1 1 d . . . . .
C3 C 0.325(2) 0.1998(9) 0.5757(15) 0.091(7) Uani 1 1 d . . . . .
H3A H 0.2144 0.1688 0.5681 0.136 Uiso 1 1 calc R U . . .
H3B H 0.2938 0.2546 0.5903 0.136 Uiso 1 1 calc R U . . .
H3C H 0.3972 0.1790 0.6351 0.136 Uiso 1 1 calc R U . . .
C4 C 0.4465(18) 0.1123(7) 0.4366(11) 0.054(3) Uani 1 1 d . . . . .
H4A H 0.4935 0.0797 0.4951 0.081 Uiso 1 1 calc R U . . .
H4B H 0.5286 0.1098 0.3757 0.081 Uiso 1 1 calc R U . . .
H4C H 0.3277 0.0929 0.4147 0.081 Uiso 1 1 calc R U . . .
C5 C 0.3325(14) 0.2438(10) 0.3894(16) 0.087(6) Uani 1 1 d . . . . .
H5A H 0.3994 0.2421 0.3221 0.131 Uiso 1 1 calc R U . . .
H5B H 0.3231 0.2983 0.4139 0.131 Uiso 1 1 calc R U . . .
H5C H 0.2117 0.2223 0.3778 0.131 Uiso 1 1 calc R U . . .
C6 C 0.6353(16) 0.3949(6) 0.1885(8) 0.038(2) Uani 1 1 d . . . . .
H6A H 0.5334 0.3593 0.1773 0.057 Uiso 1 1 calc R U . . .
H6B H 0.7240 0.3868 0.1320 0.057 Uiso 1 1 calc R U . . .
H6C H 0.5928 0.4493 0.1865 0.057 Uiso 1 1 calc R U . . .
C7 C 0.9499(12) 0.4314(5) 0.3226(7) 0.0267(17) Uani 1 1 d . . . . .
C8 C 1.0888(14) 0.4012(7) 0.2412(7) 0.038(2) Uani 1 1 d . . . . .
H8A H 1.0382 0.4050 0.1687 0.057 Uiso 1 1 calc R U . . .
H8B H 1.1184 0.3464 0.2571 0.057 Uiso 1 1 calc R U . . .
H8C H 1.1981 0.4332 0.2460 0.057 Uiso 1 1 calc R U . . .
C9 C 0.9081(19) 0.5178(7) 0.2970(14) 0.061(4) Uani 1 1 d . . . . .
H9A H 0.8236 0.5385 0.3498 0.091 Uiso 1 1 calc R U . . .
H9B H 0.8546 0.5216 0.2252 0.091 Uiso 1 1 calc R U . . .
H9C H 1.0196 0.5484 0.2995 0.091 Uiso 1 1 calc R U . . .
C10 C 1.0238(18) 0.4249(8) 0.4353(8) 0.048(3) Uani 1 1 d . . . . .
H10A H 1.1332 0.4566 0.4418 0.072 Uiso 1 1 calc R U . . .
H10B H 1.0521 0.3699 0.4510 0.072 Uiso 1 1 calc R U . . .
H10C H 0.9339 0.4439 0.4860 0.072 Uiso 1 1 calc R U . . .
C11 C 0.829(2) 0.1468(9) -0.0895(9) 0.058(4) Uani 1 1 d . . . . .
H11A H 0.9462 0.1208 -0.0912 0.088 Uiso 1 1 calc R U . . .
H11B H 0.8435 0.2011 -0.0652 0.088 Uiso 1 1 calc R U . . .
H11C H 0.7753 0.1465 -0.1615 0.088 Uiso 1 1 calc R U . . .
C12 C 0.4668(15) 0.1462(6) 0.0018(9) 0.041(3) Uani 1 1 d . . . . .
C13 C 0.3924(19) 0.1490(9) -0.1133(12) 0.069(5) Uani 1 1 d . . . . .
H13A H 0.4118 0.0982 -0.1481 0.104 Uiso 1 1 calc R U . . .
H13B H 0.4546 0.1902 -0.1535 0.104 Uiso 1 1 calc R U . . .
H13C H 0.2633 0.1605 -0.1117 0.104 Uiso 1 1 calc R U . . .
C14 C 0.4752(18) 0.2284(7) 0.0484(11) 0.059(4) Uani 1 1 d . . . . .
H14A H 0.3530 0.2470 0.0628 0.088 Uiso 1 1 calc R U . . .
H14B H 0.5331 0.2637 -0.0027 0.088 Uiso 1 1 calc R U . . .
H14C H 0.5448 0.2275 0.1153 0.088 Uiso 1 1 calc R U . . .
C15 C 0.3407(15) 0.0957(9) 0.0706(14) 0.068(4) Uani 1 1 d . . . . .
H15A H 0.3774 0.0995 0.1460 0.102 Uiso 1 1 calc R U . . .
H15B H 0.3475 0.0409 0.0474 0.102 Uiso 1 1 calc R U . . .
H15C H 0.2169 0.1146 0.0624 0.102 Uiso 1 1 calc R U . . .
C16 C 0.6451(16) -0.0551(6) 0.3090(9) 0.040(2) Uani 1 1 d . . . . .
H16A H 0.5269 -0.0298 0.3111 0.060 Uiso 1 1 calc R U . . .
H16B H 0.7205 -0.0348 0.3674 0.060 Uiso 1 1 calc R U . . .
H16C H 0.6307 -0.1120 0.3173 0.060 Uiso 1 1 calc R U . . .
C17 C 0.9653(13) -0.0884(5) 0.1815(7) 0.0260(17) Uani 1 1 d . . . . .
C18 C 1.1054(13) -0.0522(7) 0.2560(8) 0.036(2) Uani 1 1 d . . . . .
H18A H 1.2181 -0.0818 0.2508 0.055 Uiso 1 1 calc R U . . .
H18B H 1.0619 -0.0541 0.3298 0.055 Uiso 1 1 calc R U . . .
H18C H 1.1264 0.0025 0.2352 0.055 Uiso 1 1 calc R U . . .
C19 C 0.9325(18) -0.1739(6) 0.2168(12) 0.053(3) Uani 1 1 d . . . . .
H19A H 1.0397 -0.2054 0.2020 0.080 Uiso 1 1 calc R U . . .
H19B H 0.8295 -0.1954 0.1772 0.080 Uiso 1 1 calc R U . . .
H19C H 0.9075 -0.1752 0.2937 0.080 Uiso 1 1 calc R U . . .
C20 C 1.0316(16) -0.0880(7) 0.0667(8) 0.042(3) Uani 1 1 d . . . . .
H20A H 1.0342 -0.0339 0.0400 0.063 Uiso 1 1 calc R U . . .
H20B H 0.9505 -0.1194 0.0219 0.063 Uiso 1 1 calc R U . . .
H20C H 1.1530 -0.1103 0.0642 0.063 Uiso 1 1 calc R U . . .


_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
Pd1 P1 2.252(2) . ?
Pd1 P2 2.263(2) . ?
Pd1 Cl1 2.4333(19) . ?
Pd1 Cl2 2.4406(19) . ?
Pd2 P3 2.244(2) . ?
Pd2 P4 2.256(2) . ?
Pd2 Cl2 2.4385(19) . ?
Pd2 Cl1 2.4496(19) . ?
P1 O1 1.528(7) . ?
P1 C1 1.808(12) . ?
P1 C2 1.853(11) . ?
P2 O2 1.556(7) . ?
P2 C6 1.795(10) . ?
P2 C7 1.848(9) . ?
P3 O3 1.540(7) . ?
P3 C11 1.814(11) . ?
P3 C12 1.825(11) . ?
P4 O4 1.550(7) . ?
P4 C16 1.789(11) . ?
P4 C17 1.845(9) . ?
C2 C4 1.491(16) . ?
C2 C3 1.504(15) . ?
C2 C5 1.524(19) . ?
C7 C10 1.511(14) . ?
C7 C9 1.538(15) . ?
C7 C8 1.543(14) . ?
C12 C14 1.518(15) . ?
C12 C13 1.537(16) . ?
C12 C15 1.540(19) . ?
C17 C20 1.520(13) . ?
C17 C18 1.522(13) . ?
C17 C19 1.542(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
P1 Pd1 P2 90.45(9) . . ?
P1 Pd1 Cl1 93.29(8) . . ?
P2 Pd1 Cl1 172.82(8) . . ?
P1 Pd1 Cl2 169.34(8) . . ?
P2 Pd1 Cl2 94.20(8) . . ?
Cl1 Pd1 Cl2 83.16(6) . . ?
P3 Pd2 P4 90.78(9) . . ?
P3 Pd2 Cl2 93.66(8) . . ?
P4 Pd2 Cl2 171.63(8) . . ?
P3 Pd2 Cl1 170.66(8) . . ?
P4 Pd2 Cl1 93.79(7) . . ?
Cl2 Pd2 Cl1 82.86(6) . . ?
Pd1 Cl1 Pd2 85.63(6) . . ?
Pd2 Cl2 Pd1 85.72(6) . . ?
O1 P1 C1 105.2(5) . . ?
O1 P1 C2 107.2(4) . . ?
C1 P1 C2 107.0(7) . . ?
O1 P1 Pd1 117.9(3) . . ?
C1 P1 Pd1 110.6(5) . . ?
C2 P1 Pd1 108.5(4) . . ?
O2 P2 C6 104.8(5) . . ?
O2 P2 C7 105.3(4) . . ?
C6 P2 C7 107.3(5) . . ?
O2 P2 Pd1 118.3(3) . . ?
C6 P2 Pd1 110.7(3) . . ?
C7 P2 Pd1 109.8(3) . . ?
O3 P3 C11 104.8(6) . . ?
O3 P3 C12 105.6(5) . . ?
C11 P3 C12 107.2(7) . . ?
O3 P3 Pd2 118.6(3) . . ?
C11 P3 Pd2 109.7(4) . . ?
C12 P3 Pd2 110.3(4) . . ?
O4 P4 C16 105.0(5) . . ?
O4 P4 C17 106.2(4) . . ?
C16 P4 C17 107.4(5) . . ?
O4 P4 Pd2 117.9(3) . . ?
C16 P4 Pd2 110.5(4) . . ?
C17 P4 Pd2 109.3(3) . . ?
C4 C2 C3 110.8(10) . . ?
C4 C2 C5 109.7(13) . . ?
C3 C2 C5 107.8(12) . . ?
C4 C2 P1 113.4(8) . . ?
C3 C2 P1 109.5(10) . . ?
C5 C2 P1 105.3(7) . . ?
C10 C7 C9 109.6(10) . . ?
C10 C7 C8 110.4(9) . . ?
C9 C7 C8 108.4(10) . . ?
C10 C7 P2 107.8(7) . . ?
C9 C7 P2 108.4(7) . . ?
C8 C7 P2 112.1(6) . . ?
C14 C12 C13 110.1(10) . . ?
C14 C12 C15 108.9(12) . . ?
C13 C12 C15 108.9(11) . . ?
C14 C12 P3 114.1(8) . . ?
C13 C12 P3 109.0(9) . . ?
C15 C12 P3 105.7(8) . . ?
C20 C17 C18 110.4(8) . . ?
C20 C17 C19 109.2(9) . . ?
C18 C17 C19 108.5(9) . . ?
C20 C17 P4 107.4(7) . . ?
C18 C17 P4 112.4(6) . . ?
C19 C17 P4 109.0(7) . . ?

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
O1 P1 C2 C4 -171.2(9) . . . . ?
C1 P1 C2 C4 -58.8(10) . . . . ?
Pd1 P1 C2 C4 60.5(10) . . . . ?
O1 P1 C2 C3 -46.8(11) . . . . ?
C1 P1 C2 C3 65.6(11) . . . . ?
Pd1 P1 C2 C3 -175.1(9) . . . . ?
O1 P1 C2 C5 68.8(10) . . . . ?
C1 P1 C2 C5 -178.8(10) . . . . ?
Pd1 P1 C2 C5 -59.5(10) . . . . ?
O2 P2 C7 C10 60.6(8) . . . . ?
C6 P2 C7 C10 172.0(8) . . . . ?
Pd1 P2 C7 C10 -67.7(8) . . . . ?
O2 P2 C7 C9 -58.0(9) . . . . ?
C6 P2 C7 C9 53.3(9) . . . . ?
Pd1 P2 C7 C9 173.7(8) . . . . ?
O2 P2 C7 C8 -177.6(7) . . . . ?
C6 P2 C7 C8 -66.3(8) . . . . ?
Pd1 P2 C7 C8 54.0(7) . . . . ?
O3 P3 C12 C14 -177.4(9) . . . . ?
C11 P3 C12 C14 -66.1(11) . . . . ?
Pd2 P3 C12 C14 53.3(10) . . . . ?
O3 P3 C12 C13 -53.9(10) . . . . ?
C11 P3 C12 C13 57.4(10) . . . . ?
Pd2 P3 C12 C13 176.8(8) . . . . ?
O3 P3 C12 C15 63.0(9) . . . . ?
C11 P3 C12 C15 174.3(9) . . . . ?
Pd2 P3 C12 C15 -66.3(9) . . . . ?
O4 P4 C17 C20 54.3(8) . . . . ?
C16 P4 C17 C20 166.2(7) . . . . ?
Pd2 P4 C17 C20 -73.8(7) . . . . ?
O4 P4 C17 C18 175.9(7) . . . . ?
C16 P4 C17 C18 -72.1(8) . . . . ?
Pd2 P4 C17 C18 47.8(7) . . . . ?
O4 P4 C17 C19 -63.8(8) . . . . ?
C16 P4 C17 C19 48.1(9) . . . . ?
Pd2 P4 C17 C19 168.0(7) . . . . ?

_refine_diff_density_max         1.854
_refine_diff_density_min         -1.981
_refine_diff_density_rms         0.157
_shelxl_version_number           2014-3
