# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_x
_database_code_depnum_ccdc_archive 'CCDC 1575221'
_audit_update_record             
;
2018-03-30 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59.73 H64 Cl0.27 N1.74 O2 P4 Ru'
_chemical_formula_weight         1072.58

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_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+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   22.513(9)
_cell_length_b                   13.334(5)
_cell_length_c                   17.261(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5182(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    16887
_cell_measurement_theta_min      2.1308
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       PRISM
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             2236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.336
_exptl_crystal_size_min          0.133
_exptl_absorpt_coefficient_mu    0.485
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8761
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            36343
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.527
_diffrn_reflns_theta_max         27.414
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             5774
_reflns_number_gt                5582
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 (Rigaku Inc., 2016)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2016)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0500P)²+7.0000P] 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_number_reflns         5774
_refine_ls_number_parameters     325
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.006
_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
Ru1 Ru 0.500000 0.500000 0.000000 0.01048(8) Uani 1 2 d S . P . .
P1 P 0.48827(2) 0.61122(3) 0.10747(3) 0.01405(11) Uani 1 1 d . . . . .
P2 P 0.45015(2) 0.38784(3) 0.08364(3) 0.01289(11) Uani 1 1 d . . . . .
C1 C 0.42965(8) 0.70698(14) 0.11945(11) 0.0186(4) Uani 1 1 d . . . . .
C2 C 0.37864(10) 0.7075(2) 0.07486(13) 0.0336(5) Uani 1 1 d . . . . .
H2A H 0.374953 0.663708 0.033191 0.040 Uiso 1 1 calc R U . . .
C3 C 0.33261(11) 0.7740(2) 0.09265(15) 0.0449(7) Uani 1 1 d . . . . .
H3A H 0.298791 0.775008 0.061716 0.054 Uiso 1 1 calc R U . . .
C4 C 0.33631(10) 0.83839(19) 0.15524(15) 0.0347(5) Uani 1 1 d . . . . .
H4A H 0.305264 0.882071 0.166391 0.042 Uiso 1 1 calc R U . . .
C5 C 0.38652(10) 0.83713(16) 0.20096(15) 0.0320(5) Uani 1 1 d . . . . .
H5A H 0.389363 0.879545 0.243571 0.038 Uiso 1 1 calc R U . . .
C6 C 0.43295(9) 0.77215(16) 0.18311(14) 0.0276(5) Uani 1 1 d . . . . .
H6A H 0.466807 0.771946 0.213980 0.033 Uiso 1 1 calc R U . . .
C7 C 0.55403(8) 0.68520(14) 0.13452(10) 0.0162(3) Uani 1 1 d . . . . .
C8 C 0.56231(9) 0.77947(14) 0.10034(11) 0.0187(4) Uani 1 1 d . . . . .
H8A H 0.533162 0.805327 0.067805 0.022 Uiso 1 1 calc R U . . .
C9 C 0.61385(9) 0.83530(15) 0.11449(12) 0.0237(4) Uani 1 1 d . . . . .
H9A H 0.618910 0.897535 0.091076 0.028 Uiso 1 1 calc R U . . .
C10 C 0.65744(9) 0.79768(17) 0.16353(13) 0.0273(4) Uani 1 1 d . . . . .
H10A H 0.691881 0.834311 0.172725 0.033 Uiso 1 1 calc R U . . .
C11 C 0.64926(9) 0.70523(17) 0.19865(12) 0.0273(4) Uani 1 1 d . . . . .
H11A H 0.678245 0.680473 0.231938 0.033 Uiso 1 1 calc R U . . .
C12 C 0.59790(9) 0.64847(15) 0.18471(11) 0.0217(4) Uani 1 1 d . . . . .
H12A H 0.592959 0.586592 0.208717 0.026 Uiso 1 1 calc R U . . .
C13 C 0.46550(8) 0.25245(14) 0.08700(10) 0.0161(3) Uani 1 1 d . . . . .
C14 C 0.52430(9) 0.21821(15) 0.08084(12) 0.0232(4) Uani 1 1 d . . . . .
H14A H 0.555052 0.263986 0.074255 0.028 Uiso 1 1 calc R U . . .
C15 C 0.53676(11) 0.11604(16) 0.08455(14) 0.0300(5) Uani 1 1 d . . . . .
H15A H 0.575788 0.093945 0.079953 0.036 Uiso 1 1 calc R U . . .
C16 C 0.49127(11) 0.04678(16) 0.09508(14) 0.0277(4) Uani 1 1 d . . . . .
H16A H 0.499825 -0.021378 0.097510 0.033 Uiso 1 1 calc R U . . .
C17 C 0.43325(10) 0.07971(16) 0.10191(13) 0.0286(4) Uani 1 1 d . . . . .
H17A H 0.402757 0.033537 0.108930 0.034 Uiso 1 1 calc R U . . .
C18 C 0.42024(9) 0.18211(15) 0.09831(13) 0.0238(4) Uani 1 1 d . . . . .
H18A H 0.381154 0.203646 0.103486 0.029 Uiso 1 1 calc R U . . .
C19 C 0.36899(8) 0.39282(13) 0.08380(11) 0.0159(3) Uani 1 1 d . . . . .
C20 C 0.33882(9) 0.37475(15) 0.01427(12) 0.0202(4) Uani 1 1 d . . . . .
H20A H 0.360218 0.360944 -0.030563 0.024 Uiso 1 1 calc R U . . .
C21 C 0.27690(10) 0.37731(17) 0.01171(13) 0.0264(4) Uani 1 1 d . . . . .
H21A H 0.257220 0.364352 -0.034594 0.032 Uiso 1 1 calc R U . . .
C22 C 0.24461(9) 0.39912(17) 0.07802(14) 0.0302(5) Uani 1 1 d . . . . .
H22A H 0.203356 0.401545 0.076020 0.036 Uiso 1 1 calc R U . . .
C23 C 0.27383(10) 0.41729(18) 0.14728(14) 0.0305(5) Uani 1 1 d . . . . .
H23A H 0.252259 0.432289 0.191746 0.037 Uiso 1 1 calc R U . . .
C24 C 0.33594(9) 0.41299(16) 0.15011(12) 0.0228(4) Uani 1 1 d . . . . .
H24A H 0.355353 0.423757 0.196932 0.027 Uiso 1 1 calc R U . . .
C25 C 0.46990(10) 0.53579(15) 0.19561(11) 0.0218(4) Uani 1 1 d . . . . .
H25A H 0.496983 0.554172 0.236937 0.026 Uiso 1 1 calc R U . . .
H25B H 0.429999 0.552610 0.212380 0.026 Uiso 1 1 calc R U . . .
C26 C 0.47364(9) 0.42233(14) 0.18253(10) 0.0179(4) Uani 1 1 d . . . . .
H26A H 0.448482 0.388377 0.219864 0.022 Uiso 1 1 calc R U . . .
H26B H 0.514175 0.400154 0.190874 0.022 Uiso 1 1 calc R U . . .
C28 C 0.27280(14) 0.6131(2) 0.42410(17) 0.0475(7) Uani 1 1 d . . . . .
H28A H 0.292611 0.675615 0.433702 0.071 Uiso 1 1 calc R U . . .
H28B H 0.298614 0.558607 0.437832 0.071 Uiso 1 1 calc R U . . .
H28C H 0.237246 0.609695 0.454701 0.071 Uiso 1 1 calc R U . . .
C29 C 0.25678(11) 0.60567(17) 0.33839(14) 0.0327(5) Uani 1 1 d . . . . .
H29A H 0.231241 0.662463 0.324636 0.039 Uiso 1 1 calc R U . . .
C30 C 0.31186(12) 0.60865(19) 0.28850(15) 0.0371(5) Uani 1 1 d . . . . .
H30A H 0.333674 0.668961 0.299101 0.056 Uiso 1 1 calc R U . . .
H30B H 0.300627 0.607385 0.234851 0.056 Uiso 1 1 calc R U . . .
H30C H 0.336281 0.551479 0.299820 0.056 Uiso 1 1 calc R U . . .
O1 O 0.22592(8) 0.51465(13) 0.32196(11) 0.0353(4) Uani 1 1 d . . . . .
H1A H 0.194121 0.512523 0.348424 0.042 Uiso 1 1 d R U . . .
N1 N 0.61688(19) 0.4377(4) 0.0967(2) 0.0233(7) Uani 0.868(12) 1 d . U P A 1
C27 C 0.5767(4) 0.4592(9) 0.0597(5) 0.0179(9) Uani 0.868(12) 1 d . U P A 1
Cl1 Cl 0.5899(10) 0.4517(15) 0.0713(12) 0.069(12) Uani 0.132(12) 1 d . U P A 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
Ru1 C27 2.084(9) . ?
Ru1 C27 2.084(9) 5_665 ?
Ru1 P2 2.3622(7) 5_665 ?
Ru1 P2 2.3622(7) . ?
Ru1 P1 2.3896(8) . ?
Ru1 P1 2.3897(8) 5_665 ?
Ru1 Cl1 2.45(2) . ?
Ru1 Cl1 2.45(2) 5_665 ?
P1 C7 1.8392(19) . ?
P1 C1 1.848(2) . ?
P1 C25 1.870(2) . ?
P2 C19 1.828(2) . ?
P2 C13 1.839(2) . ?
P2 C26 1.845(2) . ?
C1 C2 1.382(3) . ?
C1 C6 1.403(3) . ?
C2 C3 1.399(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.382(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.379(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.392(3) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.401(3) . ?
C7 C12 1.402(3) . ?
C8 C9 1.400(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.390(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.386(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.403(3) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C18 1.399(3) . ?
C13 C14 1.404(3) . ?
C14 C15 1.392(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.391(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.383(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.398(3) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C24 1.391(3) . ?
C19 C20 1.400(3) . ?
C20 C21 1.395(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.387(3) . ?
C21 H21A 0.9300 . ?
C22 C23 1.386(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.400(3) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.532(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C28 C29 1.526(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 O1 1.427(3) . ?
C29 C30 1.510(3) . ?
C29 H29A 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O1 H1A 0.8497 . ?
N1 C27 1.143(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
C27 Ru1 C27 180.0(4) . 5_665 ?
C27 Ru1 P2 94.3(3) . 5_665 ?
C27 Ru1 P2 85.7(3) 5_665 5_665 ?
C27 Ru1 P2 85.7(3) . . ?
C27 Ru1 P2 94.3(3) 5_665 . ?
P2 Ru1 P2 180.0 5_665 . ?
C27 Ru1 P1 82.5(3) . . ?
C27 Ru1 P1 97.5(3) 5_665 . ?
P2 Ru1 P1 97.70(3) 5_665 . ?
P2 Ru1 P1 82.30(3) . . ?
C27 Ru1 P1 97.5(3) . 5_665 ?
C27 Ru1 P1 82.5(3) 5_665 5_665 ?
P2 Ru1 P1 82.30(3) 5_665 5_665 ?
P2 Ru1 P1 97.70(3) . 5_665 ?
P1 Ru1 P1 179.999(13) . 5_665 ?
P2 Ru1 Cl1 94.6(5) 5_665 . ?
P2 Ru1 Cl1 85.4(5) . . ?
P1 Ru1 Cl1 82.2(5) . . ?
P1 Ru1 Cl1 97.8(5) 5_665 . ?
C27 Ru1 Cl1 179.6(7) . 5_665 ?
C27 Ru1 Cl1 0.4(7) 5_665 5_665 ?
P2 Ru1 Cl1 85.4(5) 5_665 5_665 ?
P2 Ru1 Cl1 94.6(5) . 5_665 ?
P1 Ru1 Cl1 97.8(5) . 5_665 ?
P1 Ru1 Cl1 82.2(5) 5_665 5_665 ?
Cl1 Ru1 Cl1 180.0 . 5_665 ?
C7 P1 C1 100.13(9) . . ?
C7 P1 C25 105.07(9) . . ?
C1 P1 C25 97.04(9) . . ?
C7 P1 Ru1 116.16(6) . . ?
C1 P1 Ru1 126.49(6) . . ?
C25 P1 Ru1 108.79(7) . . ?
C19 P2 C13 102.90(8) . . ?
C19 P2 C26 106.02(9) . . ?
C13 P2 C26 99.30(8) . . ?
C19 P2 Ru1 116.92(6) . . ?
C13 P2 Ru1 123.47(6) . . ?
C26 P2 Ru1 105.75(7) . . ?
C2 C1 C6 118.49(19) . . ?
C2 C1 P1 122.29(16) . . ?
C6 C1 P1 118.55(15) . . ?
C1 C2 C3 119.8(2) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C4 C3 C2 121.4(2) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C5 C4 C3 119.3(2) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C4 C5 C6 119.8(2) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C5 C6 C1 121.3(2) . . ?
C5 C6 H6A 119.4 . . ?
C1 C6 H6A 119.4 . . ?
C8 C7 C12 118.67(17) . . ?
C8 C7 P1 118.78(14) . . ?
C12 C7 P1 122.45(15) . . ?
C9 C8 C7 120.93(18) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C10 C9 C8 119.97(19) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C11 C10 C9 119.58(19) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
C10 C11 C12 120.96(19) . . ?
C10 C11 H11A 119.5 . . ?
C12 C11 H11A 119.5 . . ?
C7 C12 C11 119.88(19) . . ?
C7 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C18 C13 C14 118.63(18) . . ?
C18 C13 P2 121.74(15) . . ?
C14 C13 P2 119.59(14) . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C17 C16 C15 119.72(19) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C17 C18 C13 120.6(2) . . ?
C17 C18 H18A 119.7 . . ?
C13 C18 H18A 119.7 . . ?
C24 C19 C20 118.61(18) . . ?
C24 C19 P2 122.87(15) . . ?
C20 C19 P2 118.51(14) . . ?
C21 C20 C19 120.52(19) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C22 C23 C24 119.8(2) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C19 C24 C23 120.9(2) . . ?
C19 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C26 C25 P1 113.53(12) . . ?
C26 C25 H25A 108.9 . . ?
P1 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
P1 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 P2 111.50(12) . . ?
C25 C26 H26A 109.3 . . ?
P2 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
P2 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 C30 107.99(19) . . ?
O1 C29 C28 111.3(2) . . ?
C30 C29 C28 110.9(2) . . ?
O1 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29A 108.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 O1 H1A 109.4 . . ?
N1 C27 Ru1 175.7(9) . . ?

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
C7 P1 C1 C2 149.02(18) . . . . ?
C25 P1 C1 C2 -104.23(19) . . . . ?
Ru1 P1 C1 C2 15.4(2) . . . . ?
C7 P1 C1 C6 -40.48(18) . . . . ?
C25 P1 C1 C6 66.27(18) . . . . ?
Ru1 P1 C1 C6 -174.05(13) . . . . ?
C6 C1 C2 C3 1.7(4) . . . . ?
P1 C1 C2 C3 172.2(2) . . . . ?
C1 C2 C3 C4 -1.4(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C2 C1 C6 C5 -0.8(3) . . . . ?
P1 C1 C6 C5 -171.69(18) . . . . ?
C1 P1 C7 C8 -49.31(16) . . . . ?
C25 P1 C7 C8 -149.51(15) . . . . ?
Ru1 P1 C7 C8 90.22(15) . . . . ?
C1 P1 C7 C12 134.37(16) . . . . ?
C25 P1 C7 C12 34.17(18) . . . . ?
Ru1 P1 C7 C12 -86.10(16) . . . . ?
C12 C7 C8 C9 1.4(3) . . . . ?
P1 C7 C8 C9 -175.10(14) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C8 C9 C10 C11 -0.5(3) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C8 C7 C12 C11 -1.1(3) . . . . ?
P1 C7 C12 C11 175.19(15) . . . . ?
C10 C11 C12 C7 0.1(3) . . . . ?
C19 P2 C13 C18 -7.82(18) . . . . ?
C26 P2 C13 C18 101.11(17) . . . . ?
Ru1 P2 C13 C18 -142.91(14) . . . . ?
C19 P2 C13 C14 174.47(15) . . . . ?
C26 P2 C13 C14 -76.60(16) . . . . ?
Ru1 P2 C13 C14 39.38(17) . . . . ?
C18 C13 C14 C15 1.2(3) . . . . ?
P2 C13 C14 C15 178.95(16) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C16 C17 C18 C13 0.6(3) . . . . ?
C14 C13 C18 C17 -1.2(3) . . . . ?
P2 C13 C18 C17 -178.94(16) . . . . ?
C13 P2 C19 C24 100.07(17) . . . . ?
C26 P2 C19 C24 -3.72(18) . . . . ?
Ru1 P2 C19 C24 -121.27(15) . . . . ?
C13 P2 C19 C20 -79.42(16) . . . . ?
C26 P2 C19 C20 176.80(15) . . . . ?
Ru1 P2 C19 C20 59.25(16) . . . . ?
C24 C19 C20 C21 0.2(3) . . . . ?
P2 C19 C20 C21 179.71(16) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C20 C21 C22 C23 -0.8(3) . . . . ?
C21 C22 C23 C24 -0.4(3) . . . . ?
C20 C19 C24 C23 -1.3(3) . . . . ?
P2 C19 C24 C23 179.19(16) . . . . ?
C22 C23 C24 C19 1.4(3) . . . . ?
C7 P1 C25 C26 -118.24(15) . . . . ?
C1 P1 C25 C26 139.24(15) . . . . ?
Ru1 P1 C25 C26 6.79(16) . . . . ?
P1 C25 C26 P2 -34.68(18) . . . . ?
C19 P2 C26 C25 -77.59(15) . . . . ?
C13 P2 C26 C25 176.01(14) . . . . ?
Ru1 P2 C26 C25 47.18(14) . . . . ?

_refine_diff_density_max         0.457
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1576270'
_audit_update_record             
;
2018-03-30 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53.71 H48 Cl6.30 Fe2 N1.71 P4 Ru'
_chemical_formula_weight         1277.07

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.550(3)
_cell_length_b                   17.457(4)
_cell_length_c                   14.548(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.216(4)
_cell_angle_gamma                90
_cell_volume                     2658.0(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9205
_cell_measurement_theta_min      2.2557
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       PRISM
_exptl_crystal_colour            RED
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             1290
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.127
_exptl_absorpt_coefficient_mu    1.295
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8551
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            22669
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.540
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6116
_reflns_number_gt                5225
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 (Rigaku Inc., 2016)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2016)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0600P)²+2.2000P] 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_number_reflns         6116
_refine_ls_number_parameters     323
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1074
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.011
_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
Ru1 Ru 0.500000 0.500000 0.500000 0.00999(9) Uani 1 2 d S . P . .
P1 P 0.27858(6) 0.50651(4) 0.43888(5) 0.01285(15) Uani 1 1 d . . . . .
P2 P 0.56261(6) 0.62658(4) 0.45651(5) 0.01290(15) Uani 1 1 d . . . . .
C1 C 0.2366(3) 0.46761(16) 0.3232(2) 0.0167(6) Uani 1 1 d . . . . .
C2 C 0.1400(3) 0.41324(17) 0.3024(2) 0.0240(7) Uani 1 1 d . . . . .
H2A H 0.095324 0.394708 0.348917 0.029 Uiso 1 1 calc R U . . .
C3 C 0.1110(3) 0.3869(2) 0.2120(3) 0.0331(8) Uani 1 1 d . . . . .
H3A H 0.046718 0.350660 0.198440 0.040 Uiso 1 1 calc R U . . .
C4 C 0.1759(4) 0.4136(2) 0.1425(3) 0.0350(8) Uani 1 1 d . . . . .
H4A H 0.156725 0.394852 0.082553 0.042 Uiso 1 1 calc R U . . .
C5 C 0.2704(3) 0.4688(2) 0.1621(2) 0.0296(7) Uani 1 1 d . . . . .
H5A H 0.313192 0.487942 0.114895 0.035 Uiso 1 1 calc R U . . .
C6 C 0.3007(3) 0.49527(16) 0.2514(2) 0.0202(6) Uani 1 1 d . . . . .
H6A H 0.364420 0.531924 0.264113 0.024 Uiso 1 1 calc R U . . .
C7 C 0.1814(3) 0.59378(16) 0.4373(2) 0.0161(6) Uani 1 1 d . . . . .
C8 C 0.1216(3) 0.62563(18) 0.3557(2) 0.0239(7) Uani 1 1 d . . . . .
H8A H 0.129652 0.602302 0.299237 0.029 Uiso 1 1 calc R U . . .
C9 C 0.0497(3) 0.6923(2) 0.3579(3) 0.0318(8) Uani 1 1 d . . . . .
H9A H 0.010626 0.713627 0.302960 0.038 Uiso 1 1 calc R U . . .
C10 C 0.0362(3) 0.72685(18) 0.4411(3) 0.0293(7) Uani 1 1 d . . . . .
H10A H -0.010665 0.771890 0.442271 0.035 Uiso 1 1 calc R U . . .
C11 C 0.0921(3) 0.69461(18) 0.5227(3) 0.0281(7) Uani 1 1 d . . . . .
H11A H 0.081796 0.717528 0.578999 0.034 Uiso 1 1 calc R U . . .
C12 C 0.1636(3) 0.62831(17) 0.5213(2) 0.0230(6) Uani 1 1 d . . . . .
H12A H 0.200135 0.606559 0.576697 0.028 Uiso 1 1 calc R U . . .
C13 C 0.5127(3) 0.64998(15) 0.3353(2) 0.0163(6) Uani 1 1 d . . . . .
C14 C 0.3976(3) 0.68848(16) 0.3110(2) 0.0203(6) Uani 1 1 d . . . . .
H14A H 0.352246 0.707082 0.357170 0.024 Uiso 1 1 calc R U . . .
C15 C 0.3501(3) 0.69927(18) 0.2187(2) 0.0259(7) Uani 1 1 d . . . . .
H15A H 0.273043 0.724870 0.203181 0.031 Uiso 1 1 calc R U . . .
C16 C 0.4165(3) 0.67223(18) 0.1500(2) 0.0276(7) Uani 1 1 d . . . . .
H16A H 0.383319 0.678233 0.088119 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5334(3) 0.63593(17) 0.1731(2) 0.0258(7) Uani 1 1 d . . . . .
H17A H 0.579540 0.618915 0.126593 0.031 Uiso 1 1 calc R U . . .
C18 C 0.5812(3) 0.62507(16) 0.2653(2) 0.0207(6) Uani 1 1 d . . . . .
H18A H 0.659612 0.600945 0.280478 0.025 Uiso 1 1 calc R U . . .
C19 C 0.5302(3) 0.71753(16) 0.5118(2) 0.0160(6) Uani 1 1 d . . . . .
C20 C 0.6002(3) 0.78162(16) 0.4886(2) 0.0217(6) Uani 1 1 d . . . . .
H20A H 0.658553 0.776327 0.446071 0.026 Uiso 1 1 calc R U . . .
C21 C 0.5837(3) 0.85239(17) 0.5279(2) 0.0251(7) Uani 1 1 d . . . . .
H21A H 0.632065 0.894020 0.512863 0.030 Uiso 1 1 calc R U . . .
C22 C 0.4955(3) 0.86138(17) 0.5895(2) 0.0270(7) Uani 1 1 d . . . . .
H22A H 0.484776 0.908866 0.616490 0.032 Uiso 1 1 calc R U . . .
C23 C 0.4233(3) 0.79967(18) 0.6109(2) 0.0295(7) Uani 1 1 d . . . . .
H23A H 0.361859 0.806164 0.650755 0.035 Uiso 1 1 calc R U . . .
C24 C 0.4413(3) 0.72759(17) 0.5734(2) 0.0232(6) Uani 1 1 d . . . . .
H24A H 0.393590 0.686105 0.589772 0.028 Uiso 1 1 calc R U . . .
C25 C 0.1962(3) 0.44690(15) 0.5164(2) 0.0168(6) Uani 1 1 d . . . . .
H25A H 0.197797 0.472239 0.575831 0.020 Uiso 1 1 calc R U . . .
H25B H 0.107682 0.440390 0.490260 0.020 Uiso 1 1 calc R U . . .
C26 C 0.7401(3) 0.63132(16) 0.4699(2) 0.0182(6) Uani 1 1 d . . . . .
H26A H 0.766642 0.655157 0.415158 0.022 Uiso 1 1 calc R U . . .
H26B H 0.769305 0.663529 0.522623 0.022 Uiso 1 1 calc R U . . .
Fe2 Fe 0.30911(5) 0.57905(3) 0.78896(3) 0.02520(13) Uani 1 1 d . . . . .
Cl1 Cl 0.41112(11) 0.56467(6) 0.92592(6) 0.0426(2) Uani 1 1 d . . . . .
Cl2 Cl 0.14968(9) 0.49878(5) 0.76520(8) 0.0392(2) Uani 1 1 d . . . . .
Cl3 Cl 0.24161(9) 0.69629(5) 0.76906(6) 0.0331(2) Uani 1 1 d . . . . .
N1 N 0.4105(3) 0.5569(2) 0.6883(4) 0.0147(7) Uani 0.851(11) 1 d . U P A 1
C27 C 0.4458(17) 0.5374(10) 0.6196(11) 0.0171(17) Uani 0.851(11) 1 d . U P A 1
Cl4 Cl 0.437(3) 0.5407(19) 0.6402(19) 0.045(8) Uani 0.149(11) 1 d . U P A 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
Ru1 C27 2.007(17) 3_666 ?
Ru1 C27 2.007(17) . ?
Ru1 Cl4 2.33(3) 3_666 ?
Ru1 Cl4 2.33(3) . ?
Ru1 P1 2.3954(9) 3_666 ?
Ru1 P1 2.3955(9) . ?
Ru1 P2 2.4135(9) . ?
Ru1 P2 2.4136(9) 3_666 ?
P1 C1 1.817(3) . ?
P1 C25 1.831(3) . ?
P1 C7 1.835(3) . ?
P2 C13 1.822(3) . ?
P2 C19 1.832(3) . ?
P2 C26 1.860(3) . ?
C1 C2 1.397(4) . ?
C1 C6 1.400(4) . ?
C2 C3 1.391(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.371(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.391(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.378(4) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.388(4) . ?
C7 C12 1.396(4) . ?
C8 C9 1.392(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.375(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.378(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.383(4) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C18 1.391(4) . ?
C13 C14 1.394(4) . ?
C14 C15 1.387(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.375(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.389(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.386(4) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C24 1.387(4) . ?
C19 C20 1.405(4) . ?
C20 C21 1.382(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.380(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.377(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.394(4) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.524(4) 3_666 ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
Fe2 N1 1.957(5) . ?
Fe2 Cl1 2.1569(12) . ?
Fe2 Cl3 2.1745(11) . ?
Fe2 Cl2 2.1830(11) . ?
N1 C27 1.161(18) . ?

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
C27 Ru1 C27 180.0(9) 3_666 . ?
C27 Ru1 Cl4 1.2(13) 3_666 3_666 ?
C27 Ru1 Cl4 178.8(13) . 3_666 ?
Cl4 Ru1 Cl4 180.0 3_666 . ?
C27 Ru1 P1 86.3(5) 3_666 3_666 ?
C27 Ru1 P1 93.7(5) . 3_666 ?
C27 Ru1 P1 93.7(5) 3_666 . ?
C27 Ru1 P1 86.3(5) . . ?
Cl4 Ru1 P1 93.5(8) 3_666 . ?
Cl4 Ru1 P1 86.5(8) . . ?
P1 Ru1 P1 180.0 3_666 . ?
C27 Ru1 P2 87.3(5) 3_666 . ?
C27 Ru1 P2 92.7(5) . . ?
Cl4 Ru1 P2 86.1(8) 3_666 . ?
Cl4 Ru1 P2 93.9(8) . . ?
P1 Ru1 P2 81.63(2) 3_666 . ?
P1 Ru1 P2 98.37(2) . . ?
C27 Ru1 P2 92.7(5) 3_666 3_666 ?
C27 Ru1 P2 87.3(5) . 3_666 ?
P1 Ru1 P2 98.37(2) 3_666 3_666 ?
P1 Ru1 P2 81.63(2) . 3_666 ?
P2 Ru1 P2 180.0 . 3_666 ?
C1 P1 C25 106.15(14) . . ?
C1 P1 C7 103.16(13) . . ?
C25 P1 C7 99.91(13) . . ?
C1 P1 Ru1 116.04(9) . . ?
C25 P1 Ru1 105.09(9) . . ?
C7 P1 Ru1 124.16(9) . . ?
C13 P2 C19 100.59(13) . . ?
C13 P2 C26 104.84(14) . . ?
C19 P2 C26 99.01(13) . . ?
C13 P2 Ru1 113.80(9) . . ?
C19 P2 Ru1 127.31(10) . . ?
C26 P2 Ru1 108.57(9) . . ?
C2 C1 C6 118.7(3) . . ?
C2 C1 P1 122.7(2) . . ?
C6 C1 P1 118.5(2) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 H6A 119.6 . . ?
C1 C6 H6A 119.6 . . ?
C8 C7 C12 118.6(3) . . ?
C8 C7 P1 122.4(2) . . ?
C12 C7 P1 118.9(2) . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C11 C12 C7 120.5(3) . . ?
C11 C12 H12A 119.7 . . ?
C7 C12 H12A 119.7 . . ?
C18 C13 C14 118.8(3) . . ?
C18 C13 P2 121.7(2) . . ?
C14 C13 P2 119.4(2) . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C13 120.5(3) . . ?
C17 C18 H18A 119.8 . . ?
C13 C18 H18A 119.8 . . ?
C24 C19 C20 118.2(3) . . ?
C24 C19 P2 124.9(2) . . ?
C20 C19 P2 116.8(2) . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22A 120.2 . . ?
C21 C22 H22A 120.2 . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C19 C24 C23 120.2(3) . . ?
C19 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C26 C25 P1 110.78(19) 3_666 . ?
C26 C25 H25A 109.5 3_666 . ?
P1 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 3_666 . ?
P1 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 P2 113.28(19) 3_666 . ?
C25 C26 H26A 108.9 3_666 . ?
P2 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 3_666 . ?
P2 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
N1 Fe2 Cl1 114.33(11) . . ?
N1 Fe2 Cl3 106.67(10) . . ?
Cl1 Fe2 Cl3 110.46(4) . . ?
N1 Fe2 Cl2 103.72(11) . . ?
Cl1 Fe2 Cl2 110.90(5) . . ?
Cl3 Fe2 Cl2 110.50(4) . . ?
C27 N1 Fe2 165.2(9) . . ?
N1 C27 Ru1 177.3(14) . . ?

_refine_diff_density_max         1.422
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_c
_database_code_depnum_ccdc_archive 'CCDC 1575222'
_audit_update_record             
;
2018-03-30 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H48 Br6 Fe2 N2 O0 P4 Ru'
_chemical_formula_weight         1541.05

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_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'
'-x, -y, -z'

_cell_length_a                   11.495(4)
_cell_length_b                   11.698(4)
_cell_length_c                   12.087(5)
_cell_angle_alpha                109.785(3)
_cell_angle_beta                 103.350(3)
_cell_angle_gamma                103.136(3)
_cell_volume                     1402.9(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4765
_cell_measurement_theta_min      2.8387
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       PRISM
_exptl_crystal_colour            BROWN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.128
_exptl_absorpt_coefficient_mu    5.200
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8605
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            15660
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.839
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             6224
_reflns_number_gt                5845
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 (Rigaku Inc., 2016)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2016)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0700P)²+0.7644P] 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_number_reflns         6224
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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
RU1 Ru 0.500000 0.500000 0.500000 0.00966(8) Uani 1 2 d S . P . .
FE1 Fe 0.03329(3) 0.23984(4) 0.27421(4) 0.01904(10) Uani 1 1 d . . . . .
BR1 Br -0.01447(3) 0.28310(3) 0.45691(3) 0.02884(9) Uani 1 1 d . . . . .
BR2 Br -0.08294(3) 0.31287(4) 0.14470(4) 0.03976(11) Uani 1 1 d . . . . .
BR3 Br 0.00778(3) 0.02404(3) 0.17074(3) 0.03076(10) Uani 1 1 d . . . . .
C1 C 0.5071(2) 0.1716(2) 0.3081(2) 0.0153(5) Uani 1 1 d . . . . .
C2 C 0.5812(3) 0.0927(3) 0.2775(3) 0.0215(5) Uani 1 1 d . . . . .
H2A H 0.663937 0.116840 0.329877 0.026 Uiso 1 1 calc R U . . .
C3 C 0.5316(3) -0.0206(3) 0.1698(3) 0.0274(6) Uani 1 1 d . . . . .
H3A H 0.581624 -0.071349 0.149410 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4069(3) -0.0584(3) 0.0922(3) 0.0257(6) Uani 1 1 d . . . . .
H4A H 0.374218 -0.133806 0.019396 0.031 Uiso 1 1 calc R U . . .
C5 C 0.3314(3) 0.0156(3) 0.1230(2) 0.0214(5) Uani 1 1 d . . . . .
H5A H 0.247811 -0.010643 0.071641 0.026 Uiso 1 1 calc R U . . .
C6 C 0.3812(2) 0.1300(3) 0.2317(2) 0.0174(5) Uani 1 1 d . . . . .
H6A H 0.329785 0.178701 0.253082 0.021 Uiso 1 1 calc R U . . .
C7 C 0.6730(2) 0.2897(2) 0.5599(2) 0.0159(5) Uani 1 1 d . . . . .
C8 C 0.6116(3) 0.1816(3) 0.5756(2) 0.0184(5) Uani 1 1 d . . . . .
H8A H 0.528560 0.131481 0.524557 0.022 Uiso 1 1 calc R U . . .
C9 C 0.6738(3) 0.1487(3) 0.6668(3) 0.0233(6) Uani 1 1 d . . . . .
H9A H 0.632234 0.076485 0.676530 0.028 Uiso 1 1 calc R U . . .
C10 C 0.7978(3) 0.2230(3) 0.7437(3) 0.0294(6) Uani 1 1 d . . . . .
H10A H 0.839695 0.200417 0.804370 0.035 Uiso 1 1 calc R U . . .
C11 C 0.8581(3) 0.3306(3) 0.7292(3) 0.0312(7) Uani 1 1 d . . . . .
H11A H 0.940681 0.381342 0.781417 0.037 Uiso 1 1 calc R U . . .
C12 C 0.7969(3) 0.3640(3) 0.6372(3) 0.0229(5) Uani 1 1 d . . . . .
H12A H 0.838978 0.436125 0.627684 0.027 Uiso 1 1 calc R U . . .
C13 C 0.6626(2) 0.6941(3) 0.3634(2) 0.0166(5) Uani 1 1 d . . . . .
C14 C 0.7108(3) 0.7053(3) 0.2699(3) 0.0275(6) Uani 1 1 d . . . . .
H14A H 0.686369 0.634404 0.194276 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7952(3) 0.8219(3) 0.2899(3) 0.0365(8) Uani 1 1 d . . . . .
H15A H 0.826342 0.829184 0.227165 0.044 Uiso 1 1 calc R U . . .
C16 C 0.8332(3) 0.9272(3) 0.4026(3) 0.0299(7) Uani 1 1 d . . . . .
H16A H 0.890451 1.004959 0.416024 0.036 Uiso 1 1 calc R U . . .
C17 C 0.7855(3) 0.9168(3) 0.4957(3) 0.0238(6) Uani 1 1 d . . . . .
H17A H 0.810820 0.987540 0.571630 0.029 Uiso 1 1 calc R U . . .
C18 C 0.7002(2) 0.8009(3) 0.4755(3) 0.0183(5) Uani 1 1 d . . . . .
H18A H 0.667893 0.794618 0.537839 0.022 Uiso 1 1 calc R U . . .
C19 C 0.4229(2) 0.5060(3) 0.1932(2) 0.0169(5) Uani 1 1 d . . . . .
C20 C 0.4037(3) 0.6036(3) 0.1574(3) 0.0252(6) Uani 1 1 d . . . . .
H20A H 0.461602 0.686825 0.200770 0.030 Uiso 1 1 calc R U . . .
C21 C 0.2978(4) 0.5764(4) 0.0568(3) 0.0373(8) Uani 1 1 d . . . . .
H21A H 0.285862 0.641543 0.032620 0.045 Uiso 1 1 calc R U . . .
C22 C 0.2113(3) 0.4544(4) -0.0067(3) 0.0378(8) Uani 1 1 d . . . . .
H22A H 0.140529 0.437328 -0.073328 0.045 Uiso 1 1 calc R U . . .
C23 C 0.2283(3) 0.3570(4) 0.0275(3) 0.0338(7) Uani 1 1 d . . . . .
H23A H 0.168854 0.274476 -0.015461 0.041 Uiso 1 1 calc R U . . .
C24 C 0.3351(3) 0.3820(3) 0.1268(3) 0.0247(6) Uani 1 1 d . . . . .
H24A H 0.347557 0.315664 0.148652 0.030 Uiso 1 1 calc R U . . .
C25 C 0.3190(2) 0.3966(2) 0.3902(2) 0.0131(4) Uani 1 1 d . . . . .
C26 C 0.7068(2) 0.3950(3) 0.3757(2) 0.0169(5) Uani 1 1 d . . . . .
H26A H 0.772686 0.472442 0.440404 0.020 Uiso 1 1 calc R U . . .
H26B H 0.745728 0.331677 0.342839 0.020 Uiso 1 1 calc R U . . .
C27 C 0.6351(3) 0.4252(3) 0.2715(2) 0.0188(5) Uani 1 1 d . . . . .
H27A H 0.573720 0.346110 0.204679 0.023 Uiso 1 1 calc R U . . .
H27B H 0.694311 0.463131 0.237656 0.023 Uiso 1 1 calc R U . . .
N1 N 0.2146(2) 0.3402(2) 0.3327(2) 0.0170(4) Uani 1 1 d . . . . .
P1 P 0.58873(6) 0.33116(6) 0.43920(6) 0.01223(13) Uani 1 1 d . . . . .
P2 P 0.55266(6) 0.53833(6) 0.33250(6) 0.01218(13) Uani 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
RU1 C25 2.012(3) . ?
RU1 C25 2.012(3) 2_666 ?
RU1 P2 2.3924(9) 2_666 ?
RU1 P2 2.3924(9) . ?
RU1 P1 2.4001(9) 2_666 ?
RU1 P1 2.4001(9) . ?
FE1 N1 1.966(2) . ?
FE1 BR1 2.3161(9) . ?
FE1 BR3 2.3194(10) . ?
FE1 BR2 2.3288(7) . ?
C1 C6 1.394(4) . ?
C1 C2 1.409(4) . ?
C1 P1 1.841(3) . ?
C2 C3 1.386(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.393(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.383(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.400(4) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.389(4) . ?
C7 C8 1.397(4) . ?
C7 P1 1.828(3) . ?
C8 C9 1.387(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.389(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.380(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.394(4) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C18 1.386(4) . ?
C13 C14 1.399(4) . ?
C13 P2 1.825(3) . ?
C14 C15 1.389(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.381(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.390(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.386(4) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C24 1.393(4) . ?
C19 C20 1.393(4) . ?
C19 P2 1.832(3) . ?
C20 C21 1.393(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.370(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.375(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.397(4) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 N1 1.141(3) . ?
C26 C27 1.531(4) . ?
C26 P1 1.843(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 P2 1.851(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?

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
C25 RU1 C25 180.00(14) . 2_666 ?
C25 RU1 P2 88.21(7) . 2_666 ?
C25 RU1 P2 91.79(7) 2_666 2_666 ?
C25 RU1 P2 91.79(7) . . ?
C25 RU1 P2 88.21(7) 2_666 . ?
P2 RU1 P2 180.0 2_666 . ?
C25 RU1 P1 82.38(7) . 2_666 ?
C25 RU1 P1 97.63(7) 2_666 2_666 ?
P2 RU1 P1 82.75(3) 2_666 2_666 ?
P2 RU1 P1 97.26(3) . 2_666 ?
C25 RU1 P1 97.62(7) . . ?
C25 RU1 P1 82.37(7) 2_666 . ?
P2 RU1 P1 97.25(3) 2_666 . ?
P2 RU1 P1 82.74(3) . . ?
P1 RU1 P1 180.0 2_666 . ?
N1 FE1 BR1 103.37(7) . . ?
N1 FE1 BR3 108.32(7) . . ?
BR1 FE1 BR3 112.63(2) . . ?
N1 FE1 BR2 109.76(7) . . ?
BR1 FE1 BR2 110.84(3) . . ?
BR3 FE1 BR2 111.55(3) . . ?
C6 C1 C2 118.7(2) . . ?
C6 C1 P1 124.11(19) . . ?
C2 C1 P1 117.0(2) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C1 C6 C5 120.6(2) . . ?
C1 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
C12 C7 C8 119.1(2) . . ?
C12 C7 P1 121.4(2) . . ?
C8 C7 P1 119.5(2) . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C7 C12 C11 120.0(3) . . ?
C7 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C18 C13 C14 119.1(2) . . ?
C18 C13 P2 122.60(19) . . ?
C14 C13 P2 118.3(2) . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C13 120.7(3) . . ?
C17 C18 H18A 119.7 . . ?
C13 C18 H18A 119.7 . . ?
C24 C19 C20 119.0(3) . . ?
C24 C19 P2 118.8(2) . . ?
C20 C19 P2 122.0(2) . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C22 C23 C24 119.9(3) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C19 C24 C23 120.2(3) . . ?
C19 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
N1 C25 RU1 176.7(2) . . ?
C27 C26 P1 106.53(17) . . ?
C27 C26 H26A 110.4 . . ?
P1 C26 H26A 110.4 . . ?
C27 C26 H26B 110.4 . . ?
P1 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
C26 C27 P2 110.31(18) . . ?
C26 C27 H27A 109.6 . . ?
P2 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
P2 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C25 N1 FE1 165.2(2) . . ?
C7 P1 C1 101.61(12) . . ?
C7 P1 C26 106.58(12) . . ?
C1 P1 C26 97.97(12) . . ?
C7 P1 RU1 118.55(9) . . ?
C1 P1 RU1 125.95(8) . . ?
C26 P1 RU1 102.97(9) . . ?
C13 P2 C19 103.30(12) . . ?
C13 P2 C27 102.75(12) . . ?
C19 P2 C27 103.19(12) . . ?
C13 P2 RU1 119.92(9) . . ?
C19 P2 RU1 118.25(9) . . ?
C27 P2 RU1 107.22(8) . . ?

_refine_diff_density_max         1.262
_refine_diff_density_min         -1.579
_refine_diff_density_rms         0.119

