# 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 2020

####################################################################### 
# 
# 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_dph120
_database_code_depnum_ccdc_archive 'CCDC 2009973'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;

#==============================================================================

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H43 N O2 P2 Ru'
_chemical_formula_sum            'C44 H43 N O2 P2 Ru'
_chemical_formula_weight         780.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   12.8214(1)
_cell_length_b                   22.3082(1)
_cell_length_c                   14.6199(1)
_cell_angle_alpha                90
_cell_angle_beta                 113.563(1)
_cell_angle_gamma                90
_cell_volume                     3832.96(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20503
_cell_measurement_theta_min      3.833
_cell_measurement_theta_max      67.244
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0864112
_diffrn_orient_matrix_UB_12      0.0474833
_diffrn_orient_matrix_UB_13      0.0018829
_diffrn_orient_matrix_UB_21      -0.0985516
_diffrn_orient_matrix_UB_22      -0.0410949
_diffrn_orient_matrix_UB_23      -0.0643514
_diffrn_orient_matrix_UB_31      -0.0016581
_diffrn_orient_matrix_UB_32      -0.0287536
_diffrn_orient_matrix_UB_33      0.0952214

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    4.386
_shelx_estimated_absorpt_T_min   0.324
_shelx_estimated_absorpt_T_max   0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65011
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            38371
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.761
_diffrn_reflns_theta_max         67.276
_diffrn_reflns_theta_full        67.276
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6847
_reflns_number_gt                5985
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_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)+(0.0542P)²+3.5000P] 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         6847
_refine_ls_number_parameters     456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0890
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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 0.35205(2) 0.58732(2) 0.19761(2) 0.01902(8) Uani 1 1 d . . . . .
N1 N 0.96961(19) 0.36884(11) 0.50409(18) 0.0292(5) Uani 1 1 d . . . . .
O1 O 1.03466(19) 0.38371(11) 0.58953(15) 0.0435(5) Uani 1 1 d . . . . .
O2 O 0.98260(17) 0.32306(9) 0.46309(16) 0.0375(5) Uani 1 1 d . . . . .
C10 C 0.5008(2) 0.54410(11) 0.25918(19) 0.0231(5) Uani 1 1 d . . . . .
C11 C 0.3619(2) 0.56795(12) 0.43105(19) 0.0235(5) Uani 1 1 d . . . . .
H11A H 0.417565 0.572267 0.500945 0.028 Uiso 1 1 calc R U . . .
H11B H 0.284663 0.573746 0.429596 0.028 Uiso 1 1 calc R U . . .
C12 C 0.3713(2) 0.50530(11) 0.39278(18) 0.0228(5) Uani 1 1 d . . . . .
H12A H 0.339192 0.474986 0.423688 0.027 Uiso 1 1 calc R U . . .
H12B H 0.451983 0.495159 0.409077 0.027 Uiso 1 1 calc R U . . .
C20 C 0.5912(2) 0.51762(12) 0.2954(2) 0.0249(5) Uani 1 1 d . . . . .
C21 C 0.6900(2) 0.48201(12) 0.34530(19) 0.0242(5) Uani 1 1 d . . . . .
C22 C 0.7005(2) 0.42458(12) 0.3092(2) 0.0257(5) Uani 1 1 d . . . . .
H22 H 0.643717 0.411186 0.247834 0.031 Uiso 1 1 calc R U . . .
C23 C 0.7909(2) 0.38745(12) 0.3608(2) 0.0260(6) Uani 1 1 d . . . . .
H23 H 0.796307 0.348736 0.335943 0.031 Uiso 1 1 calc R U . . .
C24 C 0.8742(2) 0.40794(11) 0.4500(2) 0.0243(5) Uani 1 1 d . . . . .
C25 C 0.8687(2) 0.46483(12) 0.4875(2) 0.0262(6) Uani 1 1 d . . . . .
H25 H 0.926771 0.478176 0.548259 0.031 Uiso 1 1 calc R U . . .
C26 C 0.7778(2) 0.50121(12) 0.4351(2) 0.0262(6) Uani 1 1 d . . . . .
H26 H 0.774101 0.540179 0.459785 0.031 Uiso 1 1 calc R U . . .
C51 C 0.4011(2) 0.62354(12) 0.07719(19) 0.0253(5) Uani 1 1 d . . . . .
C52 C 0.3446(2) 0.66998(12) 0.10578(19) 0.0264(6) Uani 1 1 d . . . . .
C53 C 0.2300(2) 0.65046(12) 0.08419(19) 0.0254(5) Uani 1 1 d . . . . .
C54 C 0.2172(2) 0.59192(12) 0.04157(18) 0.0246(5) Uani 1 1 d . . . . .
C55 C 0.3232(2) 0.57437(12) 0.03865(18) 0.0245(5) Uani 1 1 d . . . . .
C151 C 0.5194(3) 0.62645(14) 0.0794(2) 0.0340(6) Uani 1 1 d . . . . .
H15A H 0.557808 0.587975 0.102452 0.051 Uiso 1 1 calc R U . . .
H15B H 0.562320 0.658347 0.124981 0.051 Uiso 1 1 calc R U . . .
H15C H 0.514976 0.634925 0.012174 0.051 Uiso 1 1 calc R U . . .
C152 C 0.3880(3) 0.73193(13) 0.1386(2) 0.0360(7) Uani 1 1 d . . . . .
H15D H 0.353625 0.747612 0.182710 0.054 Uiso 1 1 calc R U . . .
H15E H 0.367860 0.757961 0.079989 0.054 Uiso 1 1 calc R U . . .
H15F H 0.470908 0.730817 0.174465 0.054 Uiso 1 1 calc R U . . .
C153 C 0.1374(3) 0.68963(14) 0.0895(2) 0.0332(6) Uani 1 1 d . . . . .
H15G H 0.167204 0.713164 0.151181 0.050 Uiso 1 1 calc R U . . .
H15H H 0.074259 0.664541 0.088677 0.050 Uiso 1 1 calc R U . . .
H15I H 0.110114 0.716756 0.031940 0.050 Uiso 1 1 calc R U . . .
C154 C 0.1079(2) 0.55775(14) -0.0043(2) 0.0318(6) Uani 1 1 d . . . . .
H15J H 0.061605 0.564942 0.034131 0.048 Uiso 1 1 calc R U . . .
H15K H 0.124431 0.514826 -0.003707 0.048 Uiso 1 1 calc R U . . .
H15L H 0.066246 0.571129 -0.073232 0.048 Uiso 1 1 calc R U . . .
C155 C 0.3470(3) 0.51795(13) -0.0058(2) 0.0311(6) Uani 1 1 d . . . . .
H15M H 0.424208 0.504019 0.034973 0.047 Uiso 1 1 calc R U . . .
H15N H 0.340242 0.526061 -0.073805 0.047 Uiso 1 1 calc R U . . .
H15O H 0.292021 0.486978 -0.007505 0.047 Uiso 1 1 calc R U . . .
P1 P 0.38992(5) 0.62572(3) 0.35158(5) 0.02047(14) Uani 1 1 d . . . . .
C111 C 0.5353(2) 0.65125(11) 0.42988(19) 0.0239(5) Uani 1 1 d . . . . .
C112 C 0.6175(2) 0.65649(12) 0.3904(2) 0.0265(6) Uani 1 1 d . . . . .
H112 H 0.598153 0.647773 0.321969 0.032 Uiso 1 1 calc R U . . .
C113 C 0.7272(2) 0.67434(13) 0.4504(2) 0.0318(6) Uani 1 1 d . . . . .
H113 H 0.782776 0.677380 0.423014 0.038 Uiso 1 1 calc R U . . .
C114 C 0.7562(3) 0.68772(13) 0.5496(2) 0.0347(7) Uani 1 1 d . . . . .
H114 H 0.831822 0.699505 0.590389 0.042 Uiso 1 1 calc R U . . .
C115 C 0.6753(3) 0.68402(13) 0.5900(2) 0.0344(6) Uani 1 1 d . . . . .
H115 H 0.694956 0.693767 0.658157 0.041 Uiso 1 1 calc R U . . .
C116 C 0.5648(2) 0.66586(12) 0.5299(2) 0.0292(6) Uani 1 1 d . . . . .
H116 H 0.509180 0.663419 0.557347 0.035 Uiso 1 1 calc R U . . .
C121 C 0.3058(2) 0.69044(12) 0.36106(18) 0.0238(5) Uani 1 1 d . . . . .
C122 C 0.3489(3) 0.74870(12) 0.36715(19) 0.0277(6) Uani 1 1 d . . . . .
H122 H 0.424896 0.754454 0.373579 0.033 Uiso 1 1 calc R U . . .
C123 C 0.2815(3) 0.79820(13) 0.3639(2) 0.0322(6) Uani 1 1 d . . . . .
H123 H 0.311755 0.837461 0.367875 0.039 Uiso 1 1 calc R U . . .
C124 C 0.1704(3) 0.79053(14) 0.3548(2) 0.0345(7) Uani 1 1 d . . . . .
H124 H 0.124190 0.824405 0.351784 0.041 Uiso 1 1 calc R U . . .
C125 C 0.1271(3) 0.73299(13) 0.3502(2) 0.0324(6) Uani 1 1 d . . . . .
H125 H 0.051502 0.727468 0.345184 0.039 Uiso 1 1 calc R U . . .
C126 C 0.1941(2) 0.68352(13) 0.3530(2) 0.0285(6) Uani 1 1 d . . . . .
H126 H 0.163465 0.644371 0.349325 0.034 Uiso 1 1 calc R U . . .
P2 P 0.29001(5) 0.50698(3) 0.25627(5) 0.02054(14) Uani 1 1 d . . . . .
C211 C 0.1446(2) 0.50116(12) 0.25030(18) 0.0237(5) Uani 1 1 d . . . . .
C212 C 0.0706(2) 0.54926(13) 0.21889(19) 0.0267(6) Uani 1 1 d . . . . .
H212 H 0.093871 0.584866 0.196723 0.032 Uiso 1 1 calc R U . . .
C213 C -0.0380(2) 0.54606(14) 0.2194(2) 0.0319(6) Uani 1 1 d . . . . .
H213 H -0.088043 0.579403 0.198189 0.038 Uiso 1 1 calc R U . . .
C214 C -0.0723(3) 0.49375(15) 0.2511(2) 0.0360(7) Uani 1 1 d . . . . .
H214 H -0.146292 0.491165 0.251085 0.043 Uiso 1 1 calc R U . . .
C215 C 0.0013(3) 0.44548(14) 0.2827(2) 0.0333(7) Uani 1 1 d . . . . .
H215 H -0.022155 0.409847 0.304723 0.040 Uiso 1 1 calc R U . . .
C216 C 0.1086(2) 0.44898(13) 0.2824(2) 0.0284(6) Uani 1 1 d . . . . .
H216 H 0.158631 0.415632 0.304148 0.034 Uiso 1 1 calc R U . . .
C221 C 0.3071(2) 0.43346(12) 0.20819(19) 0.0236(5) Uani 1 1 d . . . . .
C222 C 0.2179(3) 0.40908(13) 0.1263(2) 0.0325(6) Uani 1 1 d . . . . .
H222 H 0.146059 0.428576 0.100606 0.039 Uiso 1 1 calc R U . . .
C223 C 0.2330(3) 0.35655(15) 0.0819(2) 0.0415(7) Uani 1 1 d . . . . .
H223 H 0.171734 0.340498 0.025800 0.050 Uiso 1 1 calc R U . . .
C224 C 0.3373(3) 0.32762(13) 0.1195(3) 0.0386(7) Uani 1 1 d . . . . .
H224 H 0.347687 0.291621 0.089426 0.046 Uiso 1 1 calc R U . . .
C225 C 0.4259(3) 0.35124(12) 0.2006(2) 0.0317(6) Uani 1 1 d . . . . .
H225 H 0.497368 0.331400 0.226400 0.038 Uiso 1 1 calc R U . . .
C226 C 0.4113(2) 0.40393(12) 0.2449(2) 0.0262(6) Uani 1 1 d . . . . .
H226 H 0.473065 0.419877 0.300731 0.031 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
Ru1 C10 2.001(3) . ?
Ru1 C55 2.221(2) . ?
Ru1 C51 2.244(2) . ?
Ru1 C54 2.247(3) . ?
Ru1 C53 2.260(3) . ?
Ru1 C52 2.260(3) . ?
Ru1 P2 2.2639(6) . ?
Ru1 P1 2.2721(6) . ?
N1 O2 1.229(3) . ?
N1 O1 1.238(3) . ?
N1 C24 1.452(3) . ?
C10 C20 1.218(4) . ?
C11 C12 1.528(4) . ?
C11 P1 1.864(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 P2 1.846(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C20 C21 1.424(4) . ?
C21 C26 1.412(4) . ?
C21 C22 1.412(4) . ?
C22 C23 1.378(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(4) . ?
C25 C26 1.375(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C51 C52 1.420(4) . ?
C51 C55 1.438(4) . ?
C51 C151 1.505(4) . ?
C52 C53 1.441(4) . ?
C52 C152 1.495(4) . ?
C53 C54 1.428(4) . ?
C53 C153 1.501(4) . ?
C54 C55 1.430(4) . ?
C54 C154 1.498(4) . ?
C55 C155 1.503(4) . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C153 H15G 0.9800 . ?
C153 H15H 0.9800 . ?
C153 H15I 0.9800 . ?
C154 H15J 0.9800 . ?
C154 H15K 0.9800 . ?
C154 H15L 0.9800 . ?
C155 H15M 0.9800 . ?
C155 H15N 0.9800 . ?
C155 H15O 0.9800 . ?
P1 C121 1.840(3) . ?
P1 C111 1.845(3) . ?
C111 C112 1.394(4) . ?
C111 C116 1.394(4) . ?
C112 C113 1.386(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.378(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.386(5) . ?
C114 H114 0.9500 . ?
C115 C116 1.396(4) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.398(4) . ?
C121 C122 1.401(4) . ?
C122 C123 1.391(4) . ?
C122 H122 0.9500 . ?
C123 C124 1.388(5) . ?
C123 H123 0.9500 . ?
C124 C125 1.389(5) . ?
C124 H124 0.9500 . ?
C125 C126 1.389(4) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
P2 C221 1.832(3) . ?
P2 C211 1.836(3) . ?
C211 C212 1.383(4) . ?
C211 C216 1.400(4) . ?
C212 C213 1.397(4) . ?
C212 H212 0.9500 . ?
C213 C214 1.391(4) . ?
C213 H213 0.9500 . ?
C214 C215 1.384(5) . ?
C214 H214 0.9500 . ?
C215 C216 1.381(4) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C226 1.390(4) . ?
C221 C222 1.394(4) . ?
C222 C223 1.390(4) . ?
C222 H222 0.9500 . ?
C223 C224 1.386(5) . ?
C223 H223 0.9500 . ?
C224 C225 1.377(4) . ?
C224 H224 0.9500 . ?
C225 C226 1.390(4) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?

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
C10 Ru1 C55 97.96(10) . . ?
C10 Ru1 C51 90.62(10) . . ?
C55 Ru1 C51 37.59(10) . . ?
C10 Ru1 C54 133.37(10) . . ?
C55 Ru1 C54 37.33(10) . . ?
C51 Ru1 C54 61.97(10) . . ?
C10 Ru1 C53 152.41(10) . . ?
C55 Ru1 C53 62.38(9) . . ?
C51 Ru1 C53 61.90(10) . . ?
C54 Ru1 C53 36.94(10) . . ?
C10 Ru1 C52 117.83(10) . . ?
C55 Ru1 C52 62.28(10) . . ?
C51 Ru1 C52 36.75(10) . . ?
C54 Ru1 C52 61.77(10) . . ?
C53 Ru1 C52 37.18(10) . . ?
C10 Ru1 P2 82.19(7) . . ?
C55 Ru1 P2 110.89(7) . . ?
C51 Ru1 P2 146.47(7) . . ?
C54 Ru1 P2 100.17(7) . . ?
C53 Ru1 P2 121.74(7) . . ?
C52 Ru1 P2 158.89(8) . . ?
C10 Ru1 P1 87.03(7) . . ?
C55 Ru1 P1 164.97(7) . . ?
C51 Ru1 P1 128.74(7) . . ?
C54 Ru1 P1 139.60(7) . . ?
C53 Ru1 P1 107.63(7) . . ?
C52 Ru1 P1 102.85(7) . . ?
P2 Ru1 P1 83.77(2) . . ?
O2 N1 O1 123.2(2) . . ?
O2 N1 C24 118.8(2) . . ?
O1 N1 C24 118.0(2) . . ?
C20 C10 Ru1 179.1(2) . . ?
C12 C11 P1 109.92(17) . . ?
C12 C11 H11A 109.7 . . ?
P1 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
P1 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C11 C12 P2 106.49(17) . . ?
C11 C12 H12A 110.4 . . ?
P2 C12 H12A 110.4 . . ?
C11 C12 H12B 110.4 . . ?
P2 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C10 C20 C21 172.0(3) . . ?
C26 C21 C22 117.6(2) . . ?
C26 C21 C20 121.5(2) . . ?
C22 C21 C20 120.8(2) . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 118.5(2) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C23 C24 C25 121.8(3) . . ?
C23 C24 N1 118.5(2) . . ?
C25 C24 N1 119.7(2) . . ?
C26 C25 C24 118.8(3) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C25 C26 C21 121.5(3) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
C52 C51 C55 108.4(2) . . ?
C52 C51 C151 126.2(3) . . ?
C55 C51 C151 125.3(2) . . ?
C52 C51 Ru1 72.27(14) . . ?
C55 C51 Ru1 70.36(14) . . ?
C151 C51 Ru1 126.50(19) . . ?
C51 C52 C53 108.1(2) . . ?
C51 C52 C152 126.9(3) . . ?
C53 C52 C152 124.4(3) . . ?
C51 C52 Ru1 70.98(14) . . ?
C53 C52 Ru1 71.40(14) . . ?
C152 C52 Ru1 129.91(19) . . ?
C54 C53 C52 107.5(2) . . ?
C54 C53 C153 126.9(3) . . ?
C52 C53 C153 124.8(3) . . ?
C54 C53 Ru1 71.03(15) . . ?
C52 C53 Ru1 71.42(15) . . ?
C153 C53 Ru1 130.94(18) . . ?
C53 C54 C55 108.6(2) . . ?
C53 C54 C154 125.7(3) . . ?
C55 C54 C154 125.2(2) . . ?
C53 C54 Ru1 72.03(14) . . ?
C55 C54 Ru1 70.34(14) . . ?
C154 C54 Ru1 129.30(18) . . ?
C54 C55 C51 107.4(2) . . ?
C54 C55 C155 127.0(2) . . ?
C51 C55 C155 125.3(2) . . ?
C54 C55 Ru1 72.32(14) . . ?
C51 C55 Ru1 72.05(14) . . ?
C155 C55 Ru1 125.70(19) . . ?
C51 C151 H15A 109.5 . . ?
C51 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C51 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C52 C152 H15D 109.5 . . ?
C52 C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
C52 C152 H15F 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
C53 C153 H15G 109.5 . . ?
C53 C153 H15H 109.5 . . ?
H15G C153 H15H 109.5 . . ?
C53 C153 H15I 109.5 . . ?
H15G C153 H15I 109.5 . . ?
H15H C153 H15I 109.5 . . ?
C54 C154 H15J 109.5 . . ?
C54 C154 H15K 109.5 . . ?
H15J C154 H15K 109.5 . . ?
C54 C154 H15L 109.5 . . ?
H15J C154 H15L 109.5 . . ?
H15K C154 H15L 109.5 . . ?
C55 C155 H15M 109.5 . . ?
C55 C155 H15N 109.5 . . ?
H15M C155 H15N 109.5 . . ?
C55 C155 H15O 109.5 . . ?
H15M C155 H15O 109.5 . . ?
H15N C155 H15O 109.5 . . ?
C121 P1 C111 100.85(12) . . ?
C121 P1 C11 103.32(12) . . ?
C111 P1 C11 103.04(12) . . ?
C121 P1 Ru1 118.09(8) . . ?
C111 P1 Ru1 119.60(9) . . ?
C11 P1 Ru1 109.80(8) . . ?
C112 C111 C116 118.8(2) . . ?
C112 C111 P1 120.8(2) . . ?
C116 C111 P1 120.4(2) . . ?
C113 C112 C111 120.4(3) . . ?
C113 C112 H112 119.8 . . ?
C111 C112 H112 119.8 . . ?
C114 C113 C112 120.5(3) . . ?
C114 C113 H113 119.7 . . ?
C112 C113 H113 119.7 . . ?
C113 C114 C115 120.1(3) . . ?
C113 C114 H114 119.9 . . ?
C115 C114 H114 119.9 . . ?
C114 C115 C116 119.5(3) . . ?
C114 C115 H115 120.2 . . ?
C116 C115 H115 120.2 . . ?
C111 C116 C115 120.7(3) . . ?
C111 C116 H116 119.7 . . ?
C115 C116 H116 119.7 . . ?
C126 C121 C122 118.2(2) . . ?
C126 C121 P1 121.2(2) . . ?
C122 C121 P1 120.3(2) . . ?
C123 C122 C121 120.7(3) . . ?
C123 C122 H122 119.6 . . ?
C121 C122 H122 119.6 . . ?
C124 C123 C122 120.3(3) . . ?
C124 C123 H123 119.8 . . ?
C122 C123 H123 119.8 . . ?
C123 C124 C125 119.6(3) . . ?
C123 C124 H124 120.2 . . ?
C125 C124 H124 120.2 . . ?
C126 C125 C124 120.2(3) . . ?
C126 C125 H125 119.9 . . ?
C124 C125 H125 119.9 . . ?
C125 C126 C121 121.0(3) . . ?
C125 C126 H126 119.5 . . ?
C121 C126 H126 119.5 . . ?
C221 P2 C211 101.17(12) . . ?
C221 P2 C12 107.10(12) . . ?
C211 P2 C12 100.02(12) . . ?
C221 P2 Ru1 116.69(8) . . ?
C211 P2 Ru1 122.82(9) . . ?
C12 P2 Ru1 107.07(8) . . ?
C212 C211 C216 118.8(2) . . ?
C212 C211 P2 120.6(2) . . ?
C216 C211 P2 120.5(2) . . ?
C211 C212 C213 120.7(3) . . ?
C211 C212 H212 119.6 . . ?
C213 C212 H212 119.6 . . ?
C214 C213 C212 119.6(3) . . ?
C214 C213 H213 120.2 . . ?
C212 C213 H213 120.2 . . ?
C215 C214 C213 120.0(3) . . ?
C215 C214 H214 120.0 . . ?
C213 C214 H214 120.0 . . ?
C216 C215 C214 120.2(3) . . ?
C216 C215 H215 119.9 . . ?
C214 C215 H215 119.9 . . ?
C215 C216 C211 120.7(3) . . ?
C215 C216 H216 119.7 . . ?
C211 C216 H216 119.7 . . ?
C226 C221 C222 118.6(2) . . ?
C226 C221 P2 121.3(2) . . ?
C222 C221 P2 119.7(2) . . ?
C223 C222 C221 120.7(3) . . ?
C223 C222 H222 119.6 . . ?
C221 C222 H222 119.6 . . ?
C224 C223 C222 120.0(3) . . ?
C224 C223 H223 120.0 . . ?
C222 C223 H223 120.0 . . ?
C225 C224 C223 119.7(3) . . ?
C225 C224 H224 120.1 . . ?
C223 C224 H224 120.1 . . ?
C224 C225 C226 120.5(3) . . ?
C224 C225 H225 119.8 . . ?
C226 C225 H225 119.8 . . ?
C225 C226 C221 120.5(3) . . ?
C225 C226 H226 119.8 . . ?
C221 C226 H226 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C11 C12 P2 -46.7(2) . . . . ?
C26 C21 C22 C23 2.1(4) . . . . ?
C20 C21 C22 C23 -174.7(2) . . . . ?
C21 C22 C23 C24 -0.8(4) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C22 C23 C24 N1 -179.9(2) . . . . ?
O2 N1 C24 C23 10.4(4) . . . . ?
O1 N1 C24 C23 -170.1(2) . . . . ?
O2 N1 C24 C25 -168.9(2) . . . . ?
O1 N1 C24 C25 10.5(4) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
N1 C24 C25 C26 179.9(2) . . . . ?
C24 C25 C26 C21 0.8(4) . . . . ?
C22 C21 C26 C25 -2.1(4) . . . . ?
C20 C21 C26 C25 174.6(2) . . . . ?
C55 C51 C52 C53 -0.7(3) . . . . ?
C151 C51 C52 C53 175.2(2) . . . . ?
Ru1 C51 C52 C53 -62.12(17) . . . . ?
C55 C51 C52 C152 -172.4(3) . . . . ?
C151 C51 C52 C152 3.5(4) . . . . ?
Ru1 C51 C52 C152 126.1(3) . . . . ?
C55 C51 C52 Ru1 61.45(17) . . . . ?
C151 C51 C52 Ru1 -122.7(3) . . . . ?
C51 C52 C53 C54 -0.4(3) . . . . ?
C152 C52 C53 C54 171.6(2) . . . . ?
Ru1 C52 C53 C54 -62.26(17) . . . . ?
C51 C52 C53 C153 -170.7(2) . . . . ?
C152 C52 C53 C153 1.3(4) . . . . ?
Ru1 C52 C53 C153 127.5(2) . . . . ?
C51 C52 C53 Ru1 61.85(17) . . . . ?
C152 C52 C53 Ru1 -126.2(3) . . . . ?
C52 C53 C54 C55 1.3(3) . . . . ?
C153 C53 C54 C55 171.4(2) . . . . ?
Ru1 C53 C54 C55 -61.17(18) . . . . ?
C52 C53 C54 C154 -171.6(2) . . . . ?
C153 C53 C54 C154 -1.5(4) . . . . ?
Ru1 C53 C54 C154 125.9(3) . . . . ?
C52 C53 C54 Ru1 62.50(17) . . . . ?
C153 C53 C54 Ru1 -127.5(3) . . . . ?
C53 C54 C55 C51 -1.7(3) . . . . ?
C154 C54 C55 C51 171.2(2) . . . . ?
Ru1 C54 C55 C51 -63.98(17) . . . . ?
C53 C54 C55 C155 -176.0(2) . . . . ?
C154 C54 C55 C155 -3.1(4) . . . . ?
Ru1 C54 C55 C155 121.8(3) . . . . ?
C53 C54 C55 Ru1 62.23(18) . . . . ?
C154 C54 C55 Ru1 -124.8(3) . . . . ?
C52 C51 C55 C54 1.5(3) . . . . ?
C151 C51 C55 C54 -174.4(2) . . . . ?
Ru1 C51 C55 C54 64.15(17) . . . . ?
C52 C51 C55 C155 175.8(2) . . . . ?
C151 C51 C55 C155 -0.1(4) . . . . ?
Ru1 C51 C55 C155 -121.5(3) . . . . ?
C52 C51 C55 Ru1 -62.67(17) . . . . ?
C151 C51 C55 Ru1 121.4(3) . . . . ?
C12 C11 P1 C121 151.15(18) . . . . ?
C12 C11 P1 C111 -104.17(19) . . . . ?
C12 C11 P1 Ru1 24.3(2) . . . . ?
C121 P1 C111 C112 -120.8(2) . . . . ?
C11 P1 C111 C112 132.6(2) . . . . ?
Ru1 P1 C111 C112 10.5(3) . . . . ?
C121 P1 C111 C116 59.0(2) . . . . ?
C11 P1 C111 C116 -47.5(2) . . . . ?
Ru1 P1 C111 C116 -169.66(18) . . . . ?
C116 C111 C112 C113 1.7(4) . . . . ?
P1 C111 C112 C113 -178.5(2) . . . . ?
C111 C112 C113 C114 -0.6(4) . . . . ?
C112 C113 C114 C115 -0.7(4) . . . . ?
C113 C114 C115 C116 0.9(4) . . . . ?
C112 C111 C116 C115 -1.5(4) . . . . ?
P1 C111 C116 C115 178.7(2) . . . . ?
C114 C115 C116 C111 0.2(4) . . . . ?
C111 P1 C121 C126 -151.2(2) . . . . ?
C11 P1 C121 C126 -44.9(2) . . . . ?
Ru1 P1 C121 C126 76.5(2) . . . . ?
C111 P1 C121 C122 34.9(2) . . . . ?
C11 P1 C121 C122 141.2(2) . . . . ?
Ru1 P1 C121 C122 -97.4(2) . . . . ?
C126 C121 C122 C123 -0.8(4) . . . . ?
P1 C121 C122 C123 173.3(2) . . . . ?
C121 C122 C123 C124 0.2(4) . . . . ?
C122 C123 C124 C125 0.8(4) . . . . ?
C123 C124 C125 C126 -1.1(4) . . . . ?
C124 C125 C126 C121 0.4(4) . . . . ?
C122 C121 C126 C125 0.5(4) . . . . ?
P1 C121 C126 C125 -173.5(2) . . . . ?
C11 C12 P2 C221 176.85(17) . . . . ?
C11 C12 P2 C211 -78.07(19) . . . . ?
C11 C12 P2 Ru1 50.97(18) . . . . ?
C221 P2 C211 C212 -139.3(2) . . . . ?
C12 P2 C211 C212 110.9(2) . . . . ?
Ru1 P2 C211 C212 -7.1(2) . . . . ?
C221 P2 C211 C216 44.0(2) . . . . ?
C12 P2 C211 C216 -65.8(2) . . . . ?
Ru1 P2 C211 C216 176.26(17) . . . . ?
C216 C211 C212 C213 0.2(4) . . . . ?
P2 C211 C212 C213 -176.5(2) . . . . ?
C211 C212 C213 C214 -0.5(4) . . . . ?
C212 C213 C214 C215 0.5(4) . . . . ?
C213 C214 C215 C216 -0.3(4) . . . . ?
C214 C215 C216 C211 0.1(4) . . . . ?
C212 C211 C216 C215 0.0(4) . . . . ?
P2 C211 C216 C215 176.7(2) . . . . ?
C211 P2 C221 C226 -144.8(2) . . . . ?
C12 P2 C221 C226 -40.5(2) . . . . ?
Ru1 P2 C221 C226 79.3(2) . . . . ?
C211 P2 C221 C222 41.9(2) . . . . ?
C12 P2 C221 C222 146.2(2) . . . . ?
Ru1 P2 C221 C222 -93.9(2) . . . . ?
C226 C221 C222 C223 -0.4(4) . . . . ?
P2 C221 C222 C223 173.0(2) . . . . ?
C221 C222 C223 C224 0.5(5) . . . . ?
C222 C223 C224 C225 -0.3(5) . . . . ?
C223 C224 C225 C226 -0.1(5) . . . . ?
C224 C225 C226 C221 0.1(4) . . . . ?
C222 C221 C226 C225 0.1(4) . . . . ?
P2 C221 C226 C225 -173.2(2) . . . . ?

_refine_diff_density_max         0.901
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_dph14
_database_code_depnum_ccdc_archive 'CCDC 2009978'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;

#==============================================================================

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H44 P2 Ru'
_chemical_formula_sum            'C47 H44 P2 Ru'
_chemical_formula_weight         771.83

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.7560(1)
_cell_length_b                   16.9328(2)
_cell_length_c                   20.8157(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.991(1)
_cell_angle_gamma                90
_cell_volume                     3781.95(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19383
_cell_measurement_theta_min      2.295
_cell_measurement_theta_max      31.841
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0136344
_diffrn_orient_matrix_UB_12      -0.0069707
_diffrn_orient_matrix_UB_13      -0.0333554
_diffrn_orient_matrix_UB_21      -0.0491055
_diffrn_orient_matrix_UB_22      0.0279838
_diffrn_orient_matrix_UB_23      -0.0002954
_diffrn_orient_matrix_UB_31      0.0421574
_diffrn_orient_matrix_UB_32      0.0303301
_diffrn_orient_matrix_UB_33      -0.0074100

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.177
_exptl_absorpt_coefficient_mu    0.532
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94867
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_reflns_number            43512
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.398
_diffrn_reflns_theta_max         32.343
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12511
_reflns_number_gt                10287
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_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)+(0.0450P)²+1.7000P] 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         12511
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0919
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.002
_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 0.34546(2) 0.27876(2) 0.28001(2) 0.01408(4) Uani 1 1 d . . . . .
C1 C 0.40304(15) 0.30948(10) 0.37115(9) 0.0177(3) Uani 1 1 d . . . . .
C2 C 0.44497(16) 0.32486(10) 0.42499(9) 0.0188(3) Uani 1 1 d . . . . .
C3 C 0.49611(16) 0.34138(10) 0.49139(9) 0.0205(3) Uani 1 1 d . . . . .
C4 C 0.5502(2) 0.26577(13) 0.52304(11) 0.0351(5) Uani 1 1 d . . . . .
H4A H 0.484725 0.225554 0.523576 0.053 Uiso 1 1 calc R U . . .
H4B H 0.582063 0.277371 0.567282 0.053 Uiso 1 1 calc R U . . .
H4C H 0.618226 0.246125 0.498460 0.053 Uiso 1 1 calc R U . . .
C5 C 0.59889(18) 0.40383(13) 0.48900(10) 0.0302(4) Uani 1 1 d . . . . .
H5A H 0.563937 0.452152 0.469118 0.045 Uiso 1 1 calc R U . . .
H5B H 0.665331 0.383782 0.463504 0.045 Uiso 1 1 calc R U . . .
H5C H 0.633093 0.415478 0.532841 0.045 Uiso 1 1 calc R U . . .
C6 C 0.39165(17) 0.37222(11) 0.53160(9) 0.0238(4) Uani 1 1 d . . . . .
H6A H 0.355479 0.420134 0.511605 0.036 Uiso 1 1 calc R U . . .
H6B H 0.426089 0.384396 0.575307 0.036 Uiso 1 1 calc R U . . .
H6C H 0.326844 0.331771 0.533514 0.036 Uiso 1 1 calc R U . . .
C51 C 0.53364(17) 0.30003(12) 0.24537(10) 0.0248(4) Uani 1 1 d . . . . .
H51 H 0.606384 0.304301 0.273774 0.030 Uiso 1 1 calc R U . . .
C52 C 0.45432(17) 0.36356(11) 0.22400(9) 0.0246(4) Uani 1 1 d . . . . .
H52 H 0.464177 0.417576 0.235585 0.030 Uiso 1 1 calc R U . . .
C53 C 0.35721(18) 0.33077(11) 0.18191(9) 0.0234(4) Uani 1 1 d . . . . .
H53 H 0.290830 0.359648 0.160543 0.028 Uiso 1 1 calc R U . . .
C54 C 0.37587(17) 0.24822(11) 0.17716(9) 0.0228(4) Uani 1 1 d . . . . .
H54 H 0.324996 0.212209 0.152158 0.027 Uiso 1 1 calc R U . . .
C55 C 0.48521(17) 0.22915(11) 0.21688(9) 0.0234(4) Uani 1 1 d . . . . .
H55 H 0.519735 0.177867 0.223203 0.028 Uiso 1 1 calc R U . . .
P1 P 0.16356(4) 0.34493(2) 0.29143(2) 0.01456(8) Uani 1 1 d . . . . .
C111 C 0.03443(15) 0.33125(10) 0.22954(8) 0.0177(3) Uani 1 1 d . . . . .
C112 C 0.04906(17) 0.28115(10) 0.17764(9) 0.0212(3) Uani 1 1 d . . . . .
H112 H 0.124974 0.253069 0.174923 0.025 Uiso 1 1 calc R U . . .
C113 C -0.0464(2) 0.27182(13) 0.12976(10) 0.0305(4) Uani 1 1 d . . . . .
H113 H -0.035014 0.237409 0.094600 0.037 Uiso 1 1 calc R U . . .
C114 C -0.15776(19) 0.31207(13) 0.13270(10) 0.0322(4) Uani 1 1 d . . . . .
H114 H -0.222426 0.305770 0.099628 0.039 Uiso 1 1 calc R U . . .
C115 C -0.17405(17) 0.36178(11) 0.18450(10) 0.0263(4) Uani 1 1 d . . . . .
H115 H -0.250437 0.389389 0.187061 0.032 Uiso 1 1 calc R U . . .
C116 C -0.07919(16) 0.37128(10) 0.23252(9) 0.0218(3) Uani 1 1 d . . . . .
H116 H -0.091317 0.405286 0.267835 0.026 Uiso 1 1 calc R U . . .
C121 C 0.07510(16) 0.34183(10) 0.36410(8) 0.0178(3) Uani 1 1 d . . . . .
C122 C -0.02809(17) 0.29176(11) 0.36588(9) 0.0235(4) Uani 1 1 d . . . . .
H122 H -0.049542 0.257973 0.330393 0.028 Uiso 1 1 calc R U . . .
C123 C -0.09970(19) 0.29091(12) 0.41909(11) 0.0290(4) Uani 1 1 d . . . . .
H123 H -0.170641 0.257513 0.419318 0.035 Uiso 1 1 calc R U . . .
C124 C -0.06777(19) 0.33856(13) 0.47160(10) 0.0299(4) Uani 1 1 d . . . . .
H124 H -0.117771 0.338924 0.507467 0.036 Uiso 1 1 calc R U . . .
C125 C 0.03695(19) 0.38558(12) 0.47171(9) 0.0285(4) Uani 1 1 d . . . . .
H125 H 0.060687 0.416918 0.508388 0.034 Uiso 1 1 calc R U . . .
C126 C 0.10810(17) 0.38733(11) 0.41828(9) 0.0229(3) Uani 1 1 d . . . . .
H126 H 0.179999 0.419979 0.418856 0.027 Uiso 1 1 calc R U . . .
C131 C 0.19528(15) 0.45172(9) 0.28352(8) 0.0164(3) Uani 1 1 d . . . . .
C132 C 0.28462(17) 0.48755(10) 0.32650(9) 0.0216(3) Uani 1 1 d . . . . .
H132 H 0.330528 0.456327 0.357784 0.026 Uiso 1 1 calc R U . . .
C133 C 0.30634(18) 0.56811(11) 0.32364(9) 0.0245(4) Uani 1 1 d . . . . .
H133 H 0.365082 0.591831 0.353925 0.029 Uiso 1 1 calc R U . . .
C134 C 0.24339(17) 0.61448(10) 0.27713(10) 0.0236(4) Uani 1 1 d . . . . .
H134 H 0.256204 0.669978 0.276504 0.028 Uiso 1 1 calc R U . . .
C135 C 0.16186(16) 0.57910(10) 0.23173(10) 0.0228(4) Uani 1 1 d . . . . .
H135 H 0.122249 0.609856 0.198056 0.027 Uiso 1 1 calc R U . . .
C136 C 0.13741(15) 0.49832(10) 0.23510(9) 0.0198(3) Uani 1 1 d . . . . .
H136 H 0.080380 0.474760 0.203866 0.024 Uiso 1 1 calc R U . . .
P2 P 0.30493(4) 0.15708(2) 0.32063(2) 0.01496(8) Uani 1 1 d . . . . .
C212 C 0.55566(16) 0.13826(11) 0.37018(9) 0.0225(3) Uani 1 1 d . . . . .
H212 H 0.569241 0.189760 0.353964 0.027 Uiso 1 1 calc R U . . .
C213 C 0.65415(18) 0.09714(12) 0.40192(10) 0.0293(4) Uani 1 1 d . . . . .
H213 H 0.734252 0.120870 0.407140 0.035 Uiso 1 1 calc R U . . .
C214 C 0.63614(18) 0.02198(12) 0.42588(10) 0.0283(4) Uani 1 1 d . . . . .
H214 H 0.703451 -0.005885 0.447413 0.034 Uiso 1 1 calc R U . . .
C215 C 0.51893(19) -0.01215(11) 0.41813(10) 0.0265(4) Uani 1 1 d . . . . .
H215 H 0.505825 -0.063736 0.434281 0.032 Uiso 1 1 calc R U . . .
C216 C 0.42090(17) 0.02868(10) 0.38691(9) 0.0226(3) Uani 1 1 d . . . . .
H216 H 0.340768 0.004919 0.382229 0.027 Uiso 1 1 calc R U . . .
C217 C 0.43810(16) 0.10459(10) 0.36210(8) 0.0183(3) Uani 1 1 d . . . . .
C221 C 0.19192(15) 0.13891(9) 0.38114(8) 0.0171(3) Uani 1 1 d . . . . .
C222 C 0.20474(17) 0.18394(10) 0.43757(9) 0.0213(3) Uani 1 1 d . . . . .
H222 H 0.265572 0.224631 0.441657 0.026 Uiso 1 1 calc R U . . .
C223 C 0.12902(18) 0.16945(11) 0.48761(9) 0.0246(4) Uani 1 1 d . . . . .
H223 H 0.139493 0.199487 0.526157 0.029 Uiso 1 1 calc R U . . .
C224 C 0.03806(18) 0.11126(11) 0.48157(10) 0.0267(4) Uani 1 1 d . . . . .
H224 H -0.014785 0.102215 0.515540 0.032 Uiso 1 1 calc R U . . .
C225 C 0.02460(18) 0.06655(11) 0.42605(10) 0.0259(4) Uani 1 1 d . . . . .
H225 H -0.037683 0.026750 0.421878 0.031 Uiso 1 1 calc R U . . .
C226 C 0.10212(16) 0.07957(10) 0.37600(9) 0.0212(3) Uani 1 1 d . . . . .
H226 H 0.093568 0.047832 0.338317 0.025 Uiso 1 1 calc R U . . .
C231 C 0.26058(16) 0.08920(9) 0.25420(8) 0.0170(3) Uani 1 1 d . . . . .
C232 C 0.14288(16) 0.09556(10) 0.22177(9) 0.0205(3) Uani 1 1 d . . . . .
H232 H 0.082891 0.130273 0.237757 0.025 Uiso 1 1 calc R U . . .
C233 C 0.11230(18) 0.05177(11) 0.16639(9) 0.0248(4) Uani 1 1 d . . . . .
H233 H 0.031424 0.056179 0.145266 0.030 Uiso 1 1 calc R U . . .
C234 C 0.19934(19) 0.00173(11) 0.14190(9) 0.0262(4) Uani 1 1 d . . . . .
H234 H 0.178595 -0.027927 0.103917 0.031 Uiso 1 1 calc R U . . .
C235 C 0.31731(19) -0.00474(11) 0.17335(9) 0.0249(4) Uani 1 1 d . . . . .
H235 H 0.377454 -0.038861 0.156774 0.030 Uiso 1 1 calc R U . . .
C236 C 0.34740(17) 0.03859(10) 0.22895(9) 0.0216(3) Uani 1 1 d . . . . .
H236 H 0.428192 0.033719 0.250098 0.026 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
Ru1 C1 2.0224(18) . ?
Ru1 C51 2.2247(17) . ?
Ru1 C55 2.2286(17) . ?
Ru1 C52 2.2319(18) . ?
Ru1 C53 2.2354(18) . ?
Ru1 C54 2.2483(18) . ?
Ru1 P2 2.2807(4) . ?
Ru1 P1 2.2815(4) . ?
C1 C2 1.207(2) . ?
C2 C3 1.478(2) . ?
C3 C5 1.533(3) . ?
C3 C4 1.536(3) . ?
C3 C6 1.538(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C51 C55 1.421(3) . ?
C51 C52 1.425(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.428(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.417(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.427(3) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
P1 C111 1.8420(17) . ?
P1 C121 1.8431(17) . ?
P1 C131 1.8496(16) . ?
C111 C112 1.391(2) . ?
C111 C116 1.403(2) . ?
C112 C113 1.389(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.384(3) . ?
C113 H113 0.9500 . ?
C114 C115 1.389(3) . ?
C114 H114 0.9500 . ?
C115 C116 1.387(3) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.391(3) . ?
C121 C122 1.399(2) . ?
C122 C123 1.393(3) . ?
C122 H122 0.9500 . ?
C123 C124 1.383(3) . ?
C123 H123 0.9500 . ?
C124 C125 1.379(3) . ?
C124 H124 0.9500 . ?
C125 C126 1.394(3) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C136 1.392(2) . ?
C131 C132 1.404(2) . ?
C132 C133 1.386(2) . ?
C132 H132 0.9500 . ?
C133 C134 1.386(3) . ?
C133 H133 0.9500 . ?
C134 C135 1.381(3) . ?
C134 H134 0.9500 . ?
C135 C136 1.395(2) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
P2 C231 1.8354(17) . ?
P2 C221 1.8363(17) . ?
P2 C217 1.8479(17) . ?
C212 C217 1.387(2) . ?
C212 C213 1.395(3) . ?
C212 H212 0.9500 . ?
C213 C214 1.385(3) . ?
C213 H213 0.9500 . ?
C214 C215 1.386(3) . ?
C214 H214 0.9500 . ?
C215 C216 1.385(3) . ?
C215 H215 0.9500 . ?
C216 C217 1.402(2) . ?
C216 H216 0.9500 . ?
C221 C226 1.393(2) . ?
C221 C222 1.399(2) . ?
C222 C223 1.388(2) . ?
C222 H222 0.9500 . ?
C223 C224 1.388(3) . ?
C223 H223 0.9500 . ?
C224 C225 1.381(3) . ?
C224 H224 0.9500 . ?
C225 C226 1.396(3) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C232 1.397(2) . ?
C231 C236 1.397(2) . ?
C232 C233 1.391(3) . ?
C232 H232 0.9500 . ?
C233 C234 1.386(3) . ?
C233 H233 0.9500 . ?
C234 C235 1.391(3) . ?
C234 H234 0.9500 . ?
C235 C236 1.389(3) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?

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
C1 Ru1 C51 92.08(7) . . ?
C1 Ru1 C55 118.36(7) . . ?
C51 Ru1 C55 37.23(7) . . ?
C1 Ru1 C52 100.78(7) . . ?
C51 Ru1 C52 37.29(7) . . ?
C55 Ru1 C52 62.27(7) . . ?
C1 Ru1 C53 136.26(7) . . ?
C51 Ru1 C53 61.95(7) . . ?
C55 Ru1 C53 61.74(7) . . ?
C52 Ru1 C53 37.29(7) . . ?
C1 Ru1 C54 153.78(7) . . ?
C51 Ru1 C54 62.14(7) . . ?
C55 Ru1 C54 37.16(7) . . ?
C52 Ru1 C54 62.24(7) . . ?
C53 Ru1 C54 36.83(7) . . ?
C1 Ru1 P2 86.47(5) . . ?
C51 Ru1 P2 117.91(5) . . ?
C55 Ru1 P2 91.85(5) . . ?
C52 Ru1 P2 153.59(5) . . ?
C53 Ru1 P2 135.97(5) . . ?
C54 Ru1 P2 100.92(5) . . ?
C1 Ru1 P1 89.13(5) . . ?
C51 Ru1 P1 139.51(5) . . ?
C55 Ru1 P1 149.89(5) . . ?
C52 Ru1 P1 102.91(5) . . ?
C53 Ru1 P1 90.29(5) . . ?
C54 Ru1 P1 113.26(5) . . ?
P2 Ru1 P1 102.568(15) . . ?
C2 C1 Ru1 175.40(15) . . ?
C1 C2 C3 178.42(18) . . ?
C2 C3 C5 108.80(15) . . ?
C2 C3 C4 110.40(15) . . ?
C5 C3 C4 109.67(17) . . ?
C2 C3 C6 109.55(15) . . ?
C5 C3 C6 109.82(15) . . ?
C4 C3 C6 108.59(16) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C55 C51 C52 108.25(17) . . ?
C55 C51 Ru1 71.53(10) . . ?
C52 C51 Ru1 71.63(10) . . ?
C55 C51 H51 125.9 . . ?
C52 C51 H51 125.9 . . ?
Ru1 C51 H51 122.6 . . ?
C51 C52 C53 107.13(16) . . ?
C51 C52 Ru1 71.08(10) . . ?
C53 C52 Ru1 71.49(10) . . ?
C51 C52 H52 126.4 . . ?
C53 C52 H52 126.4 . . ?
Ru1 C52 H52 122.7 . . ?
C54 C53 C52 108.98(17) . . ?
C54 C53 Ru1 72.08(10) . . ?
C52 C53 Ru1 71.22(10) . . ?
C54 C53 H53 125.5 . . ?
C52 C53 H53 125.5 . . ?
Ru1 C53 H53 122.8 . . ?
C53 C54 C55 107.34(16) . . ?
C53 C54 Ru1 71.09(10) . . ?
C55 C54 Ru1 70.67(10) . . ?
C53 C54 H54 126.3 . . ?
C55 C54 H54 126.3 . . ?
Ru1 C54 H54 123.6 . . ?
C51 C55 C54 108.31(17) . . ?
C51 C55 Ru1 71.24(10) . . ?
C54 C55 Ru1 72.17(10) . . ?
C51 C55 H55 125.8 . . ?
C54 C55 H55 125.8 . . ?
Ru1 C55 H55 122.4 . . ?
C111 P1 C121 99.40(8) . . ?
C111 P1 C131 101.27(8) . . ?
C121 P1 C131 102.12(7) . . ?
C111 P1 Ru1 118.41(6) . . ?
C121 P1 Ru1 124.54(5) . . ?
C131 P1 Ru1 107.82(5) . . ?
C112 C111 C116 118.36(16) . . ?
C112 C111 P1 119.95(13) . . ?
C116 C111 P1 121.68(13) . . ?
C113 C112 C111 120.58(18) . . ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C114 C113 C112 120.74(19) . . ?
C114 C113 H113 119.6 . . ?
C112 C113 H113 119.6 . . ?
C113 C114 C115 119.31(18) . . ?
C113 C114 H114 120.3 . . ?
C115 C114 H114 120.3 . . ?
C116 C115 C114 120.23(18) . . ?
C116 C115 H115 119.9 . . ?
C114 C115 H115 119.9 . . ?
C115 C116 C111 120.78(17) . . ?
C115 C116 H116 119.6 . . ?
C111 C116 H116 119.6 . . ?
C126 C121 C122 118.18(17) . . ?
C126 C121 P1 122.16(13) . . ?
C122 C121 P1 119.65(14) . . ?
C123 C122 C121 120.73(19) . . ?
C123 C122 H122 119.6 . . ?
C121 C122 H122 119.6 . . ?
C124 C123 C122 120.14(19) . . ?
C124 C123 H123 119.9 . . ?
C122 C123 H123 119.9 . . ?
C125 C124 C123 119.75(18) . . ?
C125 C124 H124 120.1 . . ?
C123 C124 H124 120.1 . . ?
C124 C125 C126 120.32(19) . . ?
C124 C125 H125 119.8 . . ?
C126 C125 H125 119.8 . . ?
C121 C126 C125 120.78(18) . . ?
C121 C126 H126 119.6 . . ?
C125 C126 H126 119.6 . . ?
C136 C131 C132 117.90(15) . . ?
C136 C131 P1 122.85(13) . . ?
C132 C131 P1 119.21(13) . . ?
C133 C132 C131 120.51(17) . . ?
C133 C132 H132 119.7 . . ?
C131 C132 H132 119.7 . . ?
C132 C133 C134 120.80(17) . . ?
C132 C133 H133 119.6 . . ?
C134 C133 H133 119.6 . . ?
C135 C134 C133 119.24(16) . . ?
C135 C134 H134 120.4 . . ?
C133 C134 H134 120.4 . . ?
C134 C135 C136 120.26(17) . . ?
C134 C135 H135 119.9 . . ?
C136 C135 H135 119.9 . . ?
C131 C136 C135 121.03(16) . . ?
C131 C136 H136 119.5 . . ?
C135 C136 H136 119.5 . . ?
C231 P2 C221 105.19(8) . . ?
C231 P2 C217 101.72(8) . . ?
C221 P2 C217 97.33(8) . . ?
C231 P2 Ru1 109.43(5) . . ?
C221 P2 Ru1 123.95(5) . . ?
C217 P2 Ru1 116.47(6) . . ?
C217 C212 C213 120.54(17) . . ?
C217 C212 H212 119.7 . . ?
C213 C212 H212 119.7 . . ?
C214 C213 C212 120.56(18) . . ?
C214 C213 H213 119.7 . . ?
C212 C213 H213 119.7 . . ?
C213 C214 C215 119.34(18) . . ?
C213 C214 H214 120.3 . . ?
C215 C214 H214 120.3 . . ?
C216 C215 C214 120.22(18) . . ?
C216 C215 H215 119.9 . . ?
C214 C215 H215 119.9 . . ?
C215 C216 C217 120.99(17) . . ?
C215 C216 H216 119.5 . . ?
C217 C216 H216 119.5 . . ?
C212 C217 C216 118.35(16) . . ?
C212 C217 P2 121.98(13) . . ?
C216 C217 P2 119.67(13) . . ?
C226 C221 C222 119.01(16) . . ?
C226 C221 P2 123.84(14) . . ?
C222 C221 P2 116.95(13) . . ?
C223 C222 C221 120.34(17) . . ?
C223 C222 H222 119.8 . . ?
C221 C222 H222 119.8 . . ?
C222 C223 C224 120.27(18) . . ?
C222 C223 H223 119.9 . . ?
C224 C223 H223 119.9 . . ?
C225 C224 C223 119.82(17) . . ?
C225 C224 H224 120.1 . . ?
C223 C224 H224 120.1 . . ?
C224 C225 C226 120.31(17) . . ?
C224 C225 H225 119.8 . . ?
C226 C225 H225 119.8 . . ?
C221 C226 C225 120.23(17) . . ?
C221 C226 H226 119.9 . . ?
C225 C226 H226 119.9 . . ?
C232 C231 C236 118.20(16) . . ?
C232 C231 P2 119.68(13) . . ?
C236 C231 P2 121.48(13) . . ?
C233 C232 C231 120.91(17) . . ?
C233 C232 H232 119.5 . . ?
C231 C232 H232 119.5 . . ?
C234 C233 C232 120.27(18) . . ?
C234 C233 H233 119.9 . . ?
C232 C233 H233 119.9 . . ?
C233 C234 C235 119.50(17) . . ?
C233 C234 H234 120.3 . . ?
C235 C234 H234 120.3 . . ?
C236 C235 C234 120.16(18) . . ?
C236 C235 H235 119.9 . . ?
C234 C235 H235 119.9 . . ?
C235 C236 C231 120.96(17) . . ?
C235 C236 H236 119.5 . . ?
C231 C236 H236 119.5 . . ?

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
C55 C51 C52 C53 -0.3(2) . . . . ?
Ru1 C51 C52 C53 -62.82(12) . . . . ?
C55 C51 C52 Ru1 62.55(12) . . . . ?
C51 C52 C53 C54 0.0(2) . . . . ?
Ru1 C52 C53 C54 -62.57(12) . . . . ?
C51 C52 C53 Ru1 62.55(12) . . . . ?
C52 C53 C54 C55 0.3(2) . . . . ?
Ru1 C53 C54 C55 -61.74(12) . . . . ?
C52 C53 C54 Ru1 62.03(12) . . . . ?
C52 C51 C55 C54 0.4(2) . . . . ?
Ru1 C51 C55 C54 63.06(12) . . . . ?
C52 C51 C55 Ru1 -62.62(12) . . . . ?
C53 C54 C55 C51 -0.5(2) . . . . ?
Ru1 C54 C55 C51 -62.47(12) . . . . ?
C53 C54 C55 Ru1 62.01(12) . . . . ?
C121 P1 C111 C112 -137.60(14) . . . . ?
C131 P1 C111 C112 117.93(14) . . . . ?
Ru1 P1 C111 C112 0.38(16) . . . . ?
C121 P1 C111 C116 43.46(15) . . . . ?
C131 P1 C111 C116 -61.02(15) . . . . ?
Ru1 P1 C111 C116 -178.57(12) . . . . ?
C116 C111 C112 C113 0.6(3) . . . . ?
P1 C111 C112 C113 -178.35(14) . . . . ?
C111 C112 C113 C114 0.0(3) . . . . ?
C112 C113 C114 C115 -0.5(3) . . . . ?
C113 C114 C115 C116 0.4(3) . . . . ?
C114 C115 C116 C111 0.2(3) . . . . ?
C112 C111 C116 C115 -0.7(3) . . . . ?
P1 C111 C116 C115 178.24(14) . . . . ?
C111 P1 C121 C126 -145.35(15) . . . . ?
C131 P1 C121 C126 -41.57(16) . . . . ?
Ru1 P1 C121 C126 80.29(15) . . . . ?
C111 P1 C121 C122 35.34(15) . . . . ?
C131 P1 C121 C122 139.12(14) . . . . ?
Ru1 P1 C121 C122 -99.02(14) . . . . ?
C126 C121 C122 C123 3.5(3) . . . . ?
P1 C121 C122 C123 -177.15(14) . . . . ?
C121 C122 C123 C124 -1.4(3) . . . . ?
C122 C123 C124 C125 -1.5(3) . . . . ?
C123 C124 C125 C126 2.3(3) . . . . ?
C122 C121 C126 C125 -2.8(3) . . . . ?
P1 C121 C126 C125 177.91(14) . . . . ?
C124 C125 C126 C121 -0.1(3) . . . . ?
C111 P1 C131 C136 -6.60(16) . . . . ?
C121 P1 C131 C136 -108.91(15) . . . . ?
Ru1 P1 C131 C136 118.40(14) . . . . ?
C111 P1 C131 C132 175.72(14) . . . . ?
C121 P1 C131 C132 73.42(15) . . . . ?
Ru1 P1 C131 C132 -59.28(14) . . . . ?
C136 C131 C132 C133 5.2(3) . . . . ?
P1 C131 C132 C133 -177.05(14) . . . . ?
C131 C132 C133 C134 -2.1(3) . . . . ?
C132 C133 C134 C135 -2.6(3) . . . . ?
C133 C134 C135 C136 3.9(3) . . . . ?
C132 C131 C136 C135 -3.8(3) . . . . ?
P1 C131 C136 C135 178.51(14) . . . . ?
C134 C135 C136 C131 -0.7(3) . . . . ?
C217 C212 C213 C214 0.0(3) . . . . ?
C212 C213 C214 C215 -0.1(3) . . . . ?
C213 C214 C215 C216 -0.2(3) . . . . ?
C214 C215 C216 C217 0.6(3) . . . . ?
C213 C212 C217 C216 0.4(3) . . . . ?
C213 C212 C217 P2 179.79(15) . . . . ?
C215 C216 C217 C212 -0.7(3) . . . . ?
C215 C216 C217 P2 179.89(15) . . . . ?
C231 P2 C217 C212 121.04(15) . . . . ?
C221 P2 C217 C212 -131.71(15) . . . . ?
Ru1 P2 C217 C212 2.16(17) . . . . ?
C231 P2 C217 C216 -59.55(15) . . . . ?
C221 P2 C217 C216 47.70(15) . . . . ?
Ru1 P2 C217 C216 -178.43(12) . . . . ?
C231 P2 C221 C226 5.32(17) . . . . ?
C217 P2 C221 C226 -98.99(16) . . . . ?
Ru1 P2 C221 C226 132.08(13) . . . . ?
C231 P2 C221 C222 -179.82(13) . . . . ?
C217 P2 C221 C222 75.87(14) . . . . ?
Ru1 P2 C221 C222 -53.06(15) . . . . ?
C226 C221 C222 C223 0.1(3) . . . . ?
P2 C221 C222 C223 -175.04(14) . . . . ?
C221 C222 C223 C224 -1.4(3) . . . . ?
C222 C223 C224 C225 1.3(3) . . . . ?
C223 C224 C225 C226 0.1(3) . . . . ?
C222 C221 C226 C225 1.3(3) . . . . ?
P2 C221 C226 C225 176.05(14) . . . . ?
C224 C225 C226 C221 -1.4(3) . . . . ?
C221 P2 C231 C232 61.01(15) . . . . ?
C217 P2 C231 C232 162.05(14) . . . . ?
Ru1 P2 C231 C232 -74.18(14) . . . . ?
C221 P2 C231 C236 -128.32(14) . . . . ?
C217 P2 C231 C236 -27.28(16) . . . . ?
Ru1 P2 C231 C236 96.49(14) . . . . ?
C236 C231 C232 C233 1.0(3) . . . . ?
P2 C231 C232 C233 171.95(14) . . . . ?
C231 C232 C233 C234 -0.9(3) . . . . ?
C232 C233 C234 C235 0.4(3) . . . . ?
C233 C234 C235 C236 0.1(3) . . . . ?
C234 C235 C236 C231 -0.1(3) . . . . ?
C232 C231 C236 C235 -0.5(3) . . . . ?
P2 C231 C236 C235 -171.28(14) . . . . ?

_refine_diff_density_max         0.882
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_dph111
_database_code_depnum_ccdc_archive 'CCDC 2009976'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;

#==============================================================================

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H34 Fe P2'
_chemical_formula_sum            'C39 H34 Fe P2'
_chemical_formula_weight         620.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

_cell_length_a                   39.5527(15)
_cell_length_b                   9.5048(4)
_cell_length_c                   33.7838(16)
_cell_angle_alpha                90
_cell_angle_beta                 100.680(4)
_cell_angle_gamma                90
_cell_volume                     12480.7(9)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3016
_cell_measurement_theta_min      3.796
_cell_measurement_theta_max      66.576
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0141528
_diffrn_orient_matrix_UB_12      0.0345519
_diffrn_orient_matrix_UB_13      -0.0383887
_diffrn_orient_matrix_UB_21      0.0362991
_diffrn_orient_matrix_UB_22      -0.0441752
_diffrn_orient_matrix_UB_23      0.0213559
_diffrn_orient_matrix_UB_31      -0.0073005
_diffrn_orient_matrix_UB_32      -0.1521036
_diffrn_orient_matrix_UB_33      -0.0149172

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             5184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.016
_exptl_absorpt_coefficient_mu    5.037
_shelx_estimated_absorpt_T_min   0.463
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94150
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            64691
_diffrn_reflns_av_unetI/netI     0.1588
_diffrn_reflns_av_R_equivalents  0.1525
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         3.809
_diffrn_reflns_theta_max         67.499
_diffrn_reflns_theta_full        67.499
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             22211
_reflns_number_gt                12161
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_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)+(0.0250P)²] 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         22211
_refine_ls_number_parameters     1513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1405
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1508
_refine_ls_wR_factor_gt          0.1146
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_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
Fe1 Fe 0.18034(2) 1.24071(9) 0.18710(3) 0.0218(2) Uani 1 1 d . . . . .
P11 P 0.13102(4) 1.13689(15) 0.17394(4) 0.0227(3) Uani 1 1 d . . . . .
P12 P 0.18741(4) 1.13980(15) 0.24540(4) 0.0223(3) Uani 1 1 d . . . . .
C11 C 0.11649(14) 1.1002(6) 0.22159(16) 0.0234(13) Uani 1 1 d . . . . .
H11A H 0.104861 1.184435 0.229939 0.028 Uiso 1 1 calc R U . . .
H11B H 0.099664 1.022046 0.217565 0.028 Uiso 1 1 calc R U . . .
C12 C 0.14655(14) 1.0611(6) 0.25440(17) 0.0280(14) Uani 1 1 d . . . . .
H12A H 0.148903 0.957452 0.255626 0.034 Uiso 1 1 calc R U . . .
H12B H 0.141959 1.094007 0.280700 0.034 Uiso 1 1 calc R U . . .
C101 C 0.15578(14) 1.3820(6) 0.21027(17) 0.0249(13) Uani 1 1 d . . . . .
C102 C 0.13866(15) 1.4647(6) 0.22506(17) 0.0272(13) Uani 1 1 d . . . . .
C103 C 0.11608(15) 1.5633(6) 0.23962(18) 0.0293(14) Uani 1 1 d . . . . .
C104 C 0.12873(19) 1.6590(7) 0.2704(2) 0.0404(17) Uani 1 1 d . . . . .
H102 H 0.152469 1.657288 0.282242 0.048 Uiso 1 1 calc R U . . .
C105 C 0.1072(2) 1.7563(7) 0.2839(2) 0.055(2) Uani 1 1 d . . . . .
H103 H 0.116184 1.821471 0.304495 0.066 Uiso 1 1 calc R U . . .
C106 C 0.0729(3) 1.7569(9) 0.2671(3) 0.068(3) Uani 1 1 d . . . . .
H104 H 0.058010 1.821742 0.276685 0.081 Uiso 1 1 calc R U . . .
C107 C 0.0596(2) 1.6643(9) 0.2364(3) 0.067(3) Uani 1 1 d . . . . .
H105 H 0.035858 1.667200 0.224616 0.080 Uiso 1 1 calc R U . . .
C108 C 0.08131(16) 1.5671(8) 0.2231(2) 0.0416(17) Uani 1 1 d . . . . .
H106 H 0.072181 1.502638 0.202343 0.050 Uiso 1 1 calc R U . . .
C111 C 0.09414(14) 1.2277(6) 0.14410(17) 0.0229(13) Uani 1 1 d . . . . .
C112 C 0.09862(15) 1.3475(6) 0.12188(17) 0.0251(13) Uani 1 1 d . . . . .
H112 H 0.120977 1.385655 0.123025 0.030 Uiso 1 1 calc R U . . .
C113 C 0.07028(14) 1.4113(6) 0.09797(18) 0.0282(14) Uani 1 1 d . . . . .
H113 H 0.073494 1.491155 0.082180 0.034 Uiso 1 1 calc R U . . .
C114 C 0.03750(15) 1.3592(6) 0.09707(18) 0.0302(14) Uani 1 1 d . . . . .
H114 H 0.018254 1.403094 0.080739 0.036 Uiso 1 1 calc R U . . .
C115 C 0.03289(15) 1.2435(6) 0.11992(19) 0.0316(14) Uani 1 1 d . . . . .
H115 H 0.010340 1.208690 0.119701 0.038 Uiso 1 1 calc R U . . .
C116 C 0.06082(15) 1.1773(6) 0.14322(18) 0.0297(14) Uani 1 1 d . . . . .
H116 H 0.057323 1.097106 0.158746 0.036 Uiso 1 1 calc R U . . .
C121 C 0.12925(13) 0.9672(6) 0.14720(16) 0.0234(13) Uani 1 1 d . . . . .
C122 C 0.13260(14) 0.9685(6) 0.10654(17) 0.0283(14) Uani 1 1 d . . . . .
H122 H 0.133359 1.055700 0.092988 0.034 Uiso 1 1 calc R U . . .
C123 C 0.13481(15) 0.8428(7) 0.08589(19) 0.0328(15) Uani 1 1 d . . . . .
H123 H 0.137004 0.844256 0.058363 0.039 Uiso 1 1 calc R U . . .
C124 C 0.13380(14) 0.7151(6) 0.10586(19) 0.0310(15) Uani 1 1 d . . . . .
H124 H 0.136097 0.629374 0.092143 0.037 Uiso 1 1 calc R U . . .
C125 C 0.12945(15) 0.7124(6) 0.14557(18) 0.0328(15) Uani 1 1 d . . . . .
H125 H 0.128097 0.625079 0.158883 0.039 Uiso 1 1 calc R U . . .
C126 C 0.12705(14) 0.8393(6) 0.16604(17) 0.0251(13) Uani 1 1 d . . . . .
H126 H 0.123875 0.837353 0.193232 0.030 Uiso 1 1 calc R U . . .
C131 C 0.21782(14) 0.9911(6) 0.25437(16) 0.0243(13) Uani 1 1 d . . . . .
C132 C 0.20782(15) 0.8580(6) 0.23861(18) 0.0304(14) Uani 1 1 d . . . . .
H132 H 0.185201 0.845452 0.223651 0.037 Uiso 1 1 calc R U . . .
C133 C 0.22990(16) 0.7448(7) 0.24424(18) 0.0334(14) Uani 1 1 d . . . . .
H133 H 0.222143 0.655490 0.233664 0.040 Uiso 1 1 calc R U . . .
C134 C 0.26338(15) 0.7598(7) 0.26518(17) 0.0306(14) Uani 1 1 d . . . . .
H134 H 0.278598 0.681626 0.269384 0.037 Uiso 1 1 calc R U . . .
C135 C 0.27403(16) 0.8928(7) 0.27987(18) 0.0324(15) Uani 1 1 d . . . . .
H135 H 0.297068 0.906186 0.293484 0.039 Uiso 1 1 calc R U . . .
C136 C 0.25148(13) 1.0057(6) 0.27488(16) 0.0243(13) Uani 1 1 d . . . . .
H136 H 0.259182 1.094760 0.285702 0.029 Uiso 1 1 calc R U . . .
C141 C 0.20350(14) 1.2464(6) 0.29068(16) 0.0255(13) Uani 1 1 d . . . . .
C142 C 0.19641(16) 1.2122(7) 0.32829(18) 0.0327(15) Uani 1 1 d . . . . .
H142 H 0.181411 1.136053 0.330843 0.039 Uiso 1 1 calc R U . . .
C143 C 0.21104(16) 1.2882(7) 0.36200(19) 0.0357(16) Uani 1 1 d . . . . .
H143 H 0.205289 1.266168 0.387375 0.043 Uiso 1 1 calc R U . . .
C144 C 0.23372(15) 1.3948(7) 0.35922(19) 0.0336(15) Uani 1 1 d . . . . .
H144 H 0.244412 1.443772 0.382747 0.040 Uiso 1 1 calc R U . . .
C145 C 0.24105(16) 1.4310(7) 0.32213(19) 0.0368(16) Uani 1 1 d . . . . .
H145 H 0.256648 1.505466 0.320010 0.044 Uiso 1 1 calc R U . . .
C146 C 0.22532(15) 1.3574(7) 0.28758(19) 0.0323(15) Uani 1 1 d . . . . .
H146 H 0.229743 1.384079 0.261920 0.039 Uiso 1 1 calc R U . . .
C151 C 0.19733(14) 1.3798(7) 0.14597(17) 0.0298(14) Uani 1 1 d . . . . .
H151 H 0.187553 1.468843 0.137812 0.036 Uiso 1 1 calc R U . . .
C152 C 0.18769(14) 1.2494(7) 0.12708(17) 0.0296(14) Uani 1 1 d . . . . .
H152 H 0.170188 1.236037 0.104016 0.035 Uiso 1 1 calc R U . . .
C153 C 0.20843(14) 1.1420(7) 0.14822(17) 0.0287(14) Uani 1 1 d . . . . .
H153 H 0.207344 1.044603 0.141852 0.034 Uiso 1 1 calc R U . . .
C154 C 0.23109(15) 1.2064(6) 0.18062(18) 0.0289(14) Uani 1 1 d . . . . .
H154 H 0.247897 1.159408 0.199833 0.035 Uiso 1 1 calc R U . . .
C155 C 0.22427(14) 1.3540(7) 0.17935(17) 0.0289(14) Uani 1 1 d . . . . .
H155 H 0.235675 1.422545 0.197528 0.035 Uiso 1 1 calc R U . . .
Fe2 Fe 0.38244(2) 0.92092(9) 0.16041(3) 0.0204(2) Uani 1 1 d . . . . .
P21 P 0.40111(4) 1.02338(15) 0.21672(4) 0.0217(3) Uani 1 1 d . . . . .
P22 P 0.33427(4) 1.02425(15) 0.16081(4) 0.0216(3) Uani 1 1 d . . . . .
C21 C 0.36471(14) 1.0514(6) 0.24356(17) 0.0277(14) Uani 1 1 d . . . . .
H21A H 0.362720 0.969488 0.261083 0.033 Uiso 1 1 calc R U . . .
H21B H 0.369210 1.135899 0.260868 0.033 Uiso 1 1 calc R U . . .
C22 C 0.33059(14) 1.0708(6) 0.21320(16) 0.0267(13) Uani 1 1 d . . . . .
H22A H 0.323144 1.170093 0.213865 0.032 Uiso 1 1 calc R U . . .
H22B H 0.312635 1.011341 0.221625 0.032 Uiso 1 1 calc R U . . .
C201 C 0.36473(14) 0.7850(6) 0.19196(16) 0.0231(13) Uani 1 1 d . . . . .
C202 C 0.35336(15) 0.6980(6) 0.21255(17) 0.0270(13) Uani 1 1 d . . . . .
C203 C 0.34140(14) 0.5960(6) 0.23853(16) 0.0209(12) Uani 1 1 d . . . . .
C204 C 0.31606(14) 0.4959(6) 0.22381(17) 0.0243(13) Uani 1 1 d . . . . .
H202 H 0.306414 0.493520 0.195891 0.029 Uiso 1 1 calc R U . . .
C205 C 0.30502(15) 0.4007(6) 0.24979(18) 0.0285(14) Uani 1 1 d . . . . .
H203 H 0.287187 0.335936 0.239741 0.034 Uiso 1 1 calc R U . . .
C206 C 0.31975(14) 0.3993(6) 0.29010(17) 0.0275(14) Uani 1 1 d . . . . .
H204 H 0.312657 0.331301 0.307489 0.033 Uiso 1 1 calc R U . . .
C207 C 0.34452(15) 0.4953(7) 0.30512(18) 0.0335(15) Uani 1 1 d . . . . .
H205 H 0.354090 0.495796 0.333071 0.040 Uiso 1 1 calc R U . . .
C208 C 0.35574(15) 0.5922(6) 0.27968(17) 0.0275(14) Uani 1 1 d . . . . .
H206 H 0.373392 0.656993 0.290312 0.033 Uiso 1 1 calc R U . . .
C211 C 0.43322(14) 0.9360(6) 0.25477(17) 0.0231(13) Uani 1 1 d . . . . .
C212 C 0.44132(14) 0.7957(6) 0.25030(18) 0.0265(13) Uani 1 1 d . . . . .
H212 H 0.430409 0.745432 0.227115 0.032 Uiso 1 1 calc R U . . .
C213 C 0.46539(14) 0.7272(6) 0.27954(17) 0.0276(14) Uani 1 1 d . . . . .
H213 H 0.470963 0.631335 0.276079 0.033 Uiso 1 1 calc R U . . .
C214 C 0.48105(14) 0.7999(6) 0.31359(18) 0.0272(14) Uani 1 1 d . . . . .
H214 H 0.497042 0.753459 0.333836 0.033 Uiso 1 1 calc R U . . .
C215 C 0.47327(15) 0.9418(6) 0.31806(17) 0.0298(14) Uani 1 1 d . . . . .
H215 H 0.484413 0.992278 0.341098 0.036 Uiso 1 1 calc R U . . .
C216 C 0.44958(14) 1.0087(6) 0.28929(16) 0.0257(13) Uani 1 1 d . . . . .
H216 H 0.444221 1.104843 0.292761 0.031 Uiso 1 1 calc R U . . .
C221 C 0.42207(14) 1.1936(6) 0.21490(17) 0.0240(13) Uani 1 1 d . . . . .
C222 C 0.45492(14) 1.1992(6) 0.20562(18) 0.0272(14) Uani 1 1 d . . . . .
H222 H 0.466946 1.114117 0.203122 0.033 Uiso 1 1 calc R U . . .
C223 C 0.47034(16) 1.3262(7) 0.19998(19) 0.0367(16) Uani 1 1 d . . . . .
H223 H 0.492843 1.327835 0.193893 0.044 Uiso 1 1 calc R U . . .
C224 C 0.45286(16) 1.4522(7) 0.20321(19) 0.0347(15) Uani 1 1 d . . . . .
H224 H 0.463336 1.539496 0.199000 0.042 Uiso 1 1 calc R U . . .
C225 C 0.42033(16) 1.4495(7) 0.21253(19) 0.0347(15) Uani 1 1 d . . . . .
H225 H 0.408324 1.534952 0.214646 0.042 Uiso 1 1 calc R U . . .
C226 C 0.40530(15) 1.3224(6) 0.21878(17) 0.0275(14) Uani 1 1 d . . . . .
H226 H 0.383145 1.321587 0.225861 0.033 Uiso 1 1 calc R U . . .
C231 C 0.32514(14) 1.1958(6) 0.13592(17) 0.0227(13) Uani 1 1 d . . . . .
C232 C 0.35248(15) 1.2858(6) 0.13259(17) 0.0275(14) Uani 1 1 d . . . . .
H232 H 0.375416 1.251601 0.138976 0.033 Uiso 1 1 calc R U . . .
C233 C 0.34653(15) 1.4252(6) 0.11999(18) 0.0301(14) Uani 1 1 d . . . . .
H233 H 0.365390 1.485474 0.118426 0.036 Uiso 1 1 calc R U . . .
C234 C 0.31330(15) 1.4753(6) 0.10983(17) 0.0293(14) Uani 1 1 d . . . . .
H234 H 0.309200 1.570223 0.101522 0.035 Uiso 1 1 calc R U . . .
C235 C 0.28584(15) 1.3856(6) 0.11186(17) 0.0284(14) Uani 1 1 d . . . . .
H235 H 0.262923 1.419161 0.104348 0.034 Uiso 1 1 calc R U . . .
C236 C 0.29166(15) 1.2471(6) 0.12482(17) 0.0292(14) Uani 1 1 d . . . . .
H236 H 0.272694 1.187002 0.126101 0.035 Uiso 1 1 calc R U . . .
C241 C 0.29617(13) 0.9226(6) 0.13877(17) 0.0233(13) Uani 1 1 d . . . . .
C242 C 0.28816(16) 0.9138(7) 0.09692(19) 0.0339(15) Uani 1 1 d . . . . .
H242 H 0.301373 0.965469 0.081126 0.041 Uiso 1 1 calc R U . . .
C243 C 0.26113(16) 0.8304(7) 0.0780(2) 0.0367(16) Uani 1 1 d . . . . .
H243 H 0.255999 0.825402 0.049443 0.044 Uiso 1 1 calc R U . . .
C244 C 0.24146(16) 0.7542(7) 0.1007(2) 0.0375(16) Uani 1 1 d . . . . .
H244 H 0.222899 0.697211 0.087882 0.045 Uiso 1 1 calc R U . . .
C245 C 0.24945(15) 0.7627(7) 0.1426(2) 0.0364(16) Uani 1 1 d . . . . .
H245 H 0.236100 0.711439 0.158294 0.044 Uiso 1 1 calc R U . . .
C246 C 0.27672(15) 0.8452(7) 0.16160(19) 0.0339(15) Uani 1 1 d . . . . .
H246 H 0.282106 0.848918 0.190182 0.041 Uiso 1 1 calc R U . . .
C251 C 0.40880(15) 0.7692(7) 0.13332(17) 0.0303(14) Uani 1 1 d . . . . .
H251 H 0.413700 0.676238 0.142998 0.036 Uiso 1 1 calc R U . . .
C252 C 0.43019(15) 0.8856(6) 0.14351(18) 0.0308(14) Uani 1 1 d . . . . .
H252 H 0.451890 0.885915 0.161160 0.037 Uiso 1 1 calc R U . . .
C253 C 0.41338(15) 1.0041(7) 0.12243(17) 0.0299(14) Uani 1 1 d . . . . .
H253 H 0.422042 1.097530 0.123406 0.036 Uiso 1 1 calc R U . . .
C254 C 0.38172(15) 0.9582(7) 0.09998(17) 0.0301(14) Uani 1 1 d . . . . .
H254 H 0.365220 1.015645 0.083394 0.036 Uiso 1 1 calc R U . . .
C255 C 0.37863(16) 0.8111(6) 0.10634(17) 0.0297(14) Uani 1 1 d . . . . .
H255 H 0.359972 0.752406 0.094750 0.036 Uiso 1 1 calc R U . . .
Fe3 Fe 0.36825(2) 1.00103(9) 0.41009(3) 0.0207(2) Uani 1 1 d . . . . .
P31 P 0.41544(4) 1.11959(15) 0.42805(4) 0.0219(3) Uani 1 1 d . . . . .
C31 C 0.42009(16) 1.1740(7) 0.48148(17) 0.0367(16) Uani 1 1 d . . . . .
H31A H 0.441969 1.136060 0.496781 0.044 Uiso 1 1 calc R U . . .
H31B H 0.421312 1.277920 0.483071 0.044 Uiso 1 1 calc R U . . .
C32 C 0.39065(14) 1.1234(7) 0.50083(17) 0.0282(14) Uani 1 1 d . . . . .
H32A H 0.385586 1.194271 0.520413 0.034 Uiso 1 1 calc R U . . .
H32B H 0.397086 1.034310 0.515457 0.034 Uiso 1 1 calc R U . . .
P33 P 0.35223(4) 1.09560(16) 0.46133(4) 0.0236(3) Uani 1 1 d . . . . .
C301 C 0.38817(13) 0.8616(6) 0.44739(17) 0.0198(12) Uani 1 1 d . . . . .
C302 C 0.40093(14) 0.7710(6) 0.47088(17) 0.0276(14) Uani 1 1 d . . . . .
C303 C 0.41666(14) 0.6651(6) 0.49952(17) 0.0251(13) Uani 1 1 d . . . . .
C304 C 0.39625(15) 0.5864(6) 0.52123(18) 0.0300(14) Uani 1 1 d . . . . .
H302 H 0.372038 0.600016 0.516299 0.036 Uiso 1 1 calc R U . . .
C305 C 0.41093(16) 0.4899(7) 0.54954(19) 0.0356(15) Uani 1 1 d . . . . .
H303 H 0.396753 0.437273 0.563939 0.043 Uiso 1 1 calc R U . . .
C306 C 0.44612(16) 0.4686(6) 0.55729(19) 0.0340(15) Uani 1 1 d . . . . .
H304 H 0.456257 0.403706 0.577423 0.041 Uiso 1 1 calc R U . . .
C307 C 0.46649(16) 0.5436(6) 0.53516(19) 0.0324(15) Uani 1 1 d . . . . .
H305 H 0.490640 0.528342 0.539724 0.039 Uiso 1 1 calc R U . . .
C308 C 0.45167(14) 0.6403(6) 0.50657(17) 0.0281(13) Uani 1 1 d . . . . .
H306 H 0.465788 0.690422 0.491530 0.034 Uiso 1 1 calc R U . . .
C311 C 0.45686(15) 1.0371(6) 0.42695(17) 0.0266(13) Uani 1 1 d . . . . .
C312 C 0.45878(14) 0.8957(6) 0.41644(16) 0.0228(13) Uani 1 1 d . . . . .
H312 H 0.438264 0.842914 0.408315 0.027 Uiso 1 1 calc R U . . .
C313 C 0.49057(15) 0.8317(6) 0.41781(17) 0.0281(14) Uani 1 1 d . . . . .
H313 H 0.491562 0.735197 0.410776 0.034 Uiso 1 1 calc R U . . .
C314 C 0.52045(15) 0.9058(6) 0.42915(17) 0.0297(14) Uani 1 1 d . . . . .
H314 H 0.542028 0.860678 0.430214 0.036 Uiso 1 1 calc R U . . .
C315 C 0.51913(15) 1.0456(7) 0.43900(19) 0.0351(16) Uani 1 1 d . . . . .
H315 H 0.539843 1.097554 0.446496 0.042 Uiso 1 1 calc R U . . .
C316 C 0.48769(15) 1.1111(7) 0.4380(2) 0.0373(16) Uani 1 1 d . . . . .
H316 H 0.487082 1.207753 0.445020 0.045 Uiso 1 1 calc R U . . .
C321 C 0.42091(14) 1.2839(6) 0.40119(16) 0.0243(13) Uani 1 1 d . . . . .
C322 C 0.43032(15) 1.2726(7) 0.36375(18) 0.0334(15) Uani 1 1 d . . . . .
H322 H 0.433855 1.182401 0.353119 0.040 Uiso 1 1 calc R U . . .
C323 C 0.43461(17) 1.3923(7) 0.3418(2) 0.0405(17) Uani 1 1 d . . . . .
H323 H 0.440352 1.383435 0.315799 0.049 Uiso 1 1 calc R U . . .
C324 C 0.43059(16) 1.5243(7) 0.3573(2) 0.0397(17) Uani 1 1 d . . . . .
H324 H 0.434496 1.606132 0.342654 0.048 Uiso 1 1 calc R U . . .
C325 C 0.42091(16) 1.5361(7) 0.3941(2) 0.0404(17) Uani 1 1 d . . . . .
H325 H 0.417633 1.626726 0.404582 0.048 Uiso 1 1 calc R U . . .
C326 C 0.41578(14) 1.4159(6) 0.4164(2) 0.0311(14) Uani 1 1 d . . . . .
H326 H 0.408833 1.425117 0.441701 0.037 Uiso 1 1 calc R U . . .
C331 C 0.33251(14) 1.2712(6) 0.45762(17) 0.0262(13) Uani 1 1 d . . . . .
C332 C 0.33274(15) 1.3524(6) 0.42355(18) 0.0301(14) Uani 1 1 d . . . . .
H332 H 0.341660 1.314031 0.401629 0.036 Uiso 1 1 calc R U . . .
C333 C 0.31988(15) 1.4911(6) 0.42106(19) 0.0319(14) Uani 1 1 d . . . . .
H333 H 0.319914 1.545900 0.397549 0.038 Uiso 1 1 calc R U . . .
C334 C 0.30711(15) 1.5469(7) 0.4535(2) 0.0365(16) Uani 1 1 d . . . . .
H334 H 0.298415 1.640280 0.452348 0.044 Uiso 1 1 calc R U . . .
C335 C 0.30719(15) 1.4655(6) 0.48734(19) 0.0313(15) Uani 1 1 d . . . . .
H335 H 0.298209 1.503625 0.509244 0.038 Uiso 1 1 calc R U . . .
C336 C 0.31999(14) 1.3300(6) 0.49015(18) 0.0282(14) Uani 1 1 d . . . . .
H336 H 0.320314 1.276754 0.514027 0.034 Uiso 1 1 calc R U . . .
C341 C 0.32197(14) 0.9935(6) 0.48498(17) 0.0259(13) Uani 1 1 d . . . . .
C342 C 0.28660(15) 1.0108(7) 0.47312(18) 0.0335(15) Uani 1 1 d . . . . .
H342 H 0.277978 1.080596 0.453729 0.040 Uiso 1 1 calc R U . . .
C343 C 0.26388(16) 0.9277(7) 0.48920(18) 0.0329(15) Uani 1 1 d . . . . .
H343 H 0.239821 0.941968 0.481114 0.039 Uiso 1 1 calc R U . . .
C344 C 0.27580(15) 0.8241(6) 0.51690(17) 0.0297(14) Uani 1 1 d . . . . .
H344 H 0.260052 0.767228 0.527847 0.036 Uiso 1 1 calc R U . . .
C345 C 0.31091(15) 0.8037(6) 0.52864(17) 0.0275(14) Uani 1 1 d . . . . .
H345 H 0.319268 0.733104 0.547877 0.033 Uiso 1 1 calc R U . . .
C346 C 0.33393(15) 0.8859(6) 0.51242(16) 0.0260(13) Uani 1 1 d . . . . .
H346 H 0.357939 0.869198 0.519954 0.031 Uiso 1 1 calc R U . . .
C351 C 0.35421(15) 0.8423(6) 0.36707(17) 0.0297(14) Uani 1 1 d . . . . .
H351 H 0.361371 0.746844 0.369696 0.036 Uiso 1 1 calc R U . . .
C352 C 0.37141(15) 0.9515(6) 0.35037(16) 0.0272(14) Uani 1 1 d . . . . .
H352 H 0.392148 0.942709 0.340200 0.033 Uiso 1 1 calc R U . . .
C353 C 0.35188(14) 1.0778(6) 0.35159(16) 0.0266(13) Uani 1 1 d . . . . .
H353 H 0.357293 1.167645 0.342122 0.032 Uiso 1 1 calc R U . . .
C354 C 0.32302(15) 1.0453(6) 0.36942(17) 0.0275(14) Uani 1 1 d . . . . .
H354 H 0.305742 1.109452 0.374016 0.033 Uiso 1 1 calc R U . . .
C355 C 0.32457(14) 0.8985(6) 0.37924(17) 0.0277(14) Uani 1 1 d . . . . .
H355 H 0.308622 0.847954 0.391663 0.033 Uiso 1 1 calc R U . . .
Fe4 Fe 0.11206(2) 0.75103(10) 0.46195(3) 0.0220(2) Uani 1 1 d . . . . .
P41 P 0.14060(4) 0.64274(16) 0.42242(4) 0.0241(3) Uani 1 1 d . . . . .
P42 P 0.06699(4) 0.64916(15) 0.42796(4) 0.0229(3) Uani 1 1 d . . . . .
C41 C 0.11132(14) 0.5668(6) 0.37825(17) 0.0256(13) Uani 1 1 d . . . . .
H41A H 0.118965 0.596626 0.353249 0.031 Uiso 1 1 calc R U . . .
H41B H 0.112529 0.462857 0.379709 0.031 Uiso 1 1 calc R U . . .
C42 C 0.07449(14) 0.6134(6) 0.37670(16) 0.0251(13) Uani 1 1 d . . . . .
H42A H 0.058583 0.538791 0.364096 0.030 Uiso 1 1 calc R U . . .
H42B H 0.069869 0.699412 0.360059 0.030 Uiso 1 1 calc R U . . .
C401 C 0.10206(14) 0.8908(6) 0.42116(17) 0.0236(13) Uani 1 1 d . . . . .
C402 C 0.09390(15) 0.9749(6) 0.39392(18) 0.0273(13) Uani 1 1 d . . . . .
C403 C 0.08293(16) 1.0705(6) 0.36140(18) 0.0312(14) Uani 1 1 d . . . . .
C404 C 0.04878(18) 1.0706(8) 0.3406(2) 0.0454(18) Uani 1 1 d . . . . .
H402 H 0.032827 1.005476 0.348003 0.054 Uiso 1 1 calc R U . . .
C405 C 0.0380(2) 1.1642(9) 0.3095(2) 0.064(2) Uani 1 1 d . . . . .
H403 H 0.014625 1.163424 0.296177 0.077 Uiso 1 1 calc R U . . .
C406 C 0.0604(2) 1.2582(8) 0.2975(2) 0.061(2) Uani 1 1 d . . . . .
H404 H 0.052659 1.321870 0.276048 0.073 Uiso 1 1 calc R U . . .
C407 C 0.0947(2) 1.2593(7) 0.3170(2) 0.053(2) Uani 1 1 d . . . . .
H405 H 0.110620 1.322700 0.308679 0.064 Uiso 1 1 calc R U . . .
C408 C 0.10559(19) 1.1662(7) 0.3490(2) 0.0416(17) Uani 1 1 d . . . . .
H406 H 0.128883 1.168388 0.362593 0.050 Uiso 1 1 calc R U . . .
C411 C 0.17247(14) 0.7396(6) 0.40061(16) 0.0258(13) Uani 1 1 d . . . . .
C412 C 0.18237(15) 0.8731(7) 0.41484(18) 0.0311(15) Uani 1 1 d . . . . .
H412 H 0.171786 0.914510 0.435056 0.037 Uiso 1 1 calc R U . . .
C413 C 0.20761(15) 0.9471(7) 0.39985(18) 0.0319(15) Uani 1 1 d . . . . .
H413 H 0.214942 1.036756 0.410596 0.038 Uiso 1 1 calc R U . . .
C414 C 0.22209(16) 0.8889(7) 0.36890(18) 0.0361(16) Uani 1 1 d . . . . .
H414 H 0.239035 0.939582 0.358182 0.043 Uiso 1 1 calc R U . . .
C415 C 0.21185(15) 0.7586(7) 0.35400(19) 0.0348(15) Uani 1 1 d . . . . .
H415 H 0.221800 0.719068 0.333007 0.042 Uiso 1 1 calc R U . . .
C416 C 0.18693(15) 0.6836(7) 0.36944(19) 0.0343(15) Uani 1 1 d . . . . .
H416 H 0.179756 0.593881 0.358664 0.041 Uiso 1 1 calc R U . . .
C421 C 0.16536(14) 0.4879(6) 0.44386(17) 0.0247(13) Uani 1 1 d . . . . .
C422 C 0.20104(15) 0.4857(7) 0.45546(18) 0.0321(14) Uani 1 1 d . . . . .
H422 H 0.214154 0.566336 0.451319 0.039 Uiso 1 1 calc R U . . .
C423 C 0.21755(16) 0.3653(7) 0.4731(2) 0.0398(17) Uani 1 1 d . . . . .
H423 H 0.241891 0.364668 0.480994 0.048 Uiso 1 1 calc R U . . .
C424 C 0.19893(16) 0.2473(7) 0.47937(19) 0.0393(16) Uani 1 1 d . . . . .
H424 H 0.210439 0.165754 0.491329 0.047 Uiso 1 1 calc R U . . .
C425 C 0.16362(16) 0.2478(7) 0.4682(2) 0.0440(18) Uani 1 1 d . . . . .
H425 H 0.150690 0.166498 0.472230 0.053 Uiso 1 1 calc R U . . .
C426 C 0.14695(15) 0.3686(7) 0.4509(2) 0.0377(16) Uani 1 1 d . . . . .
H426 H 0.122559 0.369302 0.443827 0.045 Uiso 1 1 calc R U . . .
C431 C 0.05452(13) 0.4798(6) 0.44697(17) 0.0229(13) Uani 1 1 d . . . . .
C432 C 0.05752(13) 0.3513(6) 0.42761(17) 0.0234(13) Uani 1 1 d . . . . .
H432 H 0.064092 0.350625 0.401957 0.028 Uiso 1 1 calc R U . . .
C433 C 0.05099(14) 0.2248(6) 0.44543(18) 0.0299(14) Uani 1 1 d . . . . .
H433 H 0.053313 0.138401 0.432046 0.036 Uiso 1 1 calc R U . . .
C434 C 0.04115(14) 0.2245(6) 0.48255(17) 0.0274(14) Uani 1 1 d . . . . .
H434 H 0.037455 0.137752 0.495036 0.033 Uiso 1 1 calc R U . . .
C435 C 0.03662(15) 0.3501(6) 0.50169(18) 0.0289(14) Uani 1 1 d . . . . .
H435 H 0.029011 0.350166 0.526765 0.035 Uiso 1 1 calc R U . . .
C436 C 0.04341(14) 0.4767(6) 0.48363(17) 0.0260(13) Uani 1 1 d . . . . .
H436 H 0.040340 0.562922 0.496758 0.031 Uiso 1 1 calc R U . . .
C441 C 0.02534(14) 0.7401(6) 0.41831(17) 0.0235(12) Uani 1 1 d . . . . .
C442 C -0.00175(14) 0.6843(7) 0.39095(18) 0.0306(14) Uani 1 1 d . . . . .
H442 H 0.001656 0.601219 0.376565 0.037 Uiso 1 1 calc R U . . .
C443 C -0.03392(15) 0.7485(7) 0.38429(18) 0.0329(15) Uani 1 1 d . . . . .
H443 H -0.052371 0.710087 0.365355 0.040 Uiso 1 1 calc R U . . .
C444 C -0.03877(16) 0.8702(7) 0.40579(19) 0.0357(16) Uani 1 1 d . . . . .
H444 H -0.060730 0.913951 0.401890 0.043 Uiso 1 1 calc R U . . .
C445 C -0.01166(14) 0.9268(6) 0.43267(19) 0.0300(14) Uani 1 1 d . . . . .
H445 H -0.014923 1.010709 0.446764 0.036 Uiso 1 1 calc R U . . .
C446 C 0.02041(15) 0.8619(6) 0.43929(17) 0.0267(13) Uani 1 1 d . . . . .
H446 H 0.038897 0.900791 0.458102 0.032 Uiso 1 1 calc R U . . .
C451 C 0.11069(15) 0.8969(7) 0.50858(16) 0.0292(14) Uani 1 1 d . . . . .
H451 H 0.100491 0.987623 0.505183 0.035 Uiso 1 1 calc R U . . .
C452 C 0.14567(15) 0.8631(7) 0.50659(17) 0.0290(14) Uani 1 1 d . . . . .
H452 H 0.162977 0.926736 0.501759 0.035 Uiso 1 1 calc R U . . .
C453 C 0.14939(15) 0.7158(6) 0.51324(16) 0.0280(14) Uani 1 1 d . . . . .
H453 H 0.169941 0.663823 0.513481 0.034 Uiso 1 1 calc R U . . .
C454 C 0.11796(16) 0.6588(7) 0.51943(17) 0.0321(15) Uani 1 1 d . . . . .
H454 H 0.113472 0.562963 0.524603 0.039 Uiso 1 1 calc R U . . .
C455 C 0.09423(15) 0.7721(6) 0.51645(17) 0.0300(14) Uani 1 1 d . . . . .
H455 H 0.070862 0.764532 0.519335 0.036 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
Fe1 C101 1.908(6) . ?
Fe1 C154 2.085(6) . ?
Fe1 C153 2.093(6) . ?
Fe1 C155 2.101(6) . ?
Fe1 C152 2.103(6) . ?
Fe1 C151 2.116(6) . ?
Fe1 P11 2.1577(16) . ?
Fe1 P12 2.1618(17) . ?
P11 C111 1.829(5) . ?
P11 C11 1.840(6) . ?
P11 C121 1.843(6) . ?
P12 C131 1.844(6) . ?
P12 C141 1.847(6) . ?
P12 C12 1.856(6) . ?
C11 C12 1.514(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C101 C102 1.205(8) . ?
C102 C103 1.443(8) . ?
C103 C108 1.386(8) . ?
C103 C104 1.402(9) . ?
C104 C105 1.389(10) . ?
C104 H102 0.9500 . ?
C105 C106 1.370(11) . ?
C105 H103 0.9500 . ?
C106 C107 1.388(12) . ?
C106 H104 0.9500 . ?
C107 C108 1.392(10) . ?
C107 H105 0.9500 . ?
C108 H106 0.9500 . ?
C111 C112 1.393(8) . ?
C111 C116 1.397(8) . ?
C112 C113 1.393(7) . ?
C112 H112 0.9500 . ?
C113 C114 1.383(8) . ?
C113 H113 0.9500 . ?
C114 C115 1.375(9) . ?
C114 H114 0.9500 . ?
C115 C116 1.383(8) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.383(8) . ?
C121 C122 1.404(8) . ?
C122 C123 1.394(8) . ?
C122 H122 0.9500 . ?
C123 C124 1.393(9) . ?
C123 H123 0.9500 . ?
C124 C125 1.384(8) . ?
C124 H124 0.9500 . ?
C125 C126 1.402(8) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C136 1.389(7) . ?
C131 C132 1.401(8) . ?
C132 C133 1.376(8) . ?
C132 H132 0.9500 . ?
C133 C134 1.388(8) . ?
C133 H133 0.9500 . ?
C134 C135 1.394(9) . ?
C134 H134 0.9500 . ?
C135 C136 1.385(8) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C146 1.379(8) . ?
C141 C142 1.389(8) . ?
C142 C143 1.382(8) . ?
C142 H142 0.9500 . ?
C143 C144 1.368(9) . ?
C143 H143 0.9500 . ?
C144 C145 1.381(9) . ?
C144 H144 0.9500 . ?
C145 C146 1.404(8) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C151 C152 1.413(9) . ?
C151 C155 1.422(8) . ?
C151 H151 0.9500 . ?
C152 C153 1.417(8) . ?
C152 H152 0.9500 . ?
C153 C154 1.419(8) . ?
C153 H153 0.9500 . ?
C154 C155 1.428(9) . ?
C154 H154 0.9500 . ?
C155 H155 0.9500 . ?
Fe2 C201 1.890(6) . ?
Fe2 C254 2.067(6) . ?
Fe2 C255 2.085(6) . ?
Fe2 C253 2.086(5) . ?
Fe2 C251 2.087(6) . ?
Fe2 C252 2.099(6) . ?
Fe2 P21 2.1430(16) . ?
Fe2 P22 2.1459(16) . ?
P21 C221 1.824(6) . ?
P21 C211 1.830(6) . ?
P21 C21 1.857(6) . ?
P22 C241 1.829(5) . ?
P22 C231 1.840(6) . ?
P22 C22 1.856(6) . ?
C21 C22 1.547(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C201 C202 1.220(8) . ?
C202 C203 1.445(8) . ?
C203 C208 1.401(8) . ?
C203 C204 1.404(8) . ?
C204 C205 1.387(8) . ?
C204 H202 0.9500 . ?
C205 C206 1.378(8) . ?
C205 H203 0.9500 . ?
C206 C207 1.366(8) . ?
C206 H204 0.9500 . ?
C207 C208 1.388(8) . ?
C207 H205 0.9500 . ?
C208 H206 0.9500 . ?
C211 C212 1.387(8) . ?
C211 C216 1.406(8) . ?
C212 C213 1.399(8) . ?
C212 H212 0.9500 . ?
C213 C214 1.386(8) . ?
C213 H213 0.9500 . ?
C214 C215 1.398(8) . ?
C214 H214 0.9500 . ?
C215 C216 1.375(8) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C222 1.393(8) . ?
C221 C226 1.410(8) . ?
C222 C223 1.381(8) . ?
C222 H222 0.9500 . ?
C223 C224 1.397(9) . ?
C223 H223 0.9500 . ?
C224 C225 1.380(9) . ?
C224 H224 0.9500 . ?
C225 C226 1.380(8) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C236 1.395(8) . ?
C231 C232 1.399(8) . ?
C232 C233 1.398(8) . ?
C232 H232 0.9500 . ?
C233 C234 1.380(8) . ?
C233 H233 0.9500 . ?
C234 C235 1.393(8) . ?
C234 H234 0.9500 . ?
C235 C236 1.393(8) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C241 C242 1.393(8) . ?
C241 C246 1.396(8) . ?
C242 C243 1.388(8) . ?
C242 H242 0.9500 . ?
C243 C244 1.393(9) . ?
C243 H243 0.9500 . ?
C244 C245 1.392(9) . ?
C244 H244 0.9500 . ?
C245 C246 1.392(8) . ?
C245 H245 0.9500 . ?
C246 H246 0.9500 . ?
C251 C252 1.396(8) . ?
C251 C255 1.418(8) . ?
C251 H251 0.9500 . ?
C252 C253 1.429(8) . ?
C252 H252 0.9500 . ?
C253 C254 1.408(8) . ?
C253 H253 0.9500 . ?
C254 C255 1.423(9) . ?
C254 H254 0.9500 . ?
C255 H255 0.9500 . ?
Fe3 C301 1.897(5) . ?
Fe3 C355 2.087(5) . ?
Fe3 C354 2.087(6) . ?
Fe3 C353 2.094(6) . ?
Fe3 C351 2.097(6) . ?
Fe3 C352 2.098(6) . ?
Fe3 P33 2.1477(17) . ?
Fe3 P31 2.1684(16) . ?
P31 C311 1.823(6) . ?
P31 C321 1.839(6) . ?
P31 C31 1.854(6) . ?
C31 C32 1.516(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 P33 1.846(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
P33 C341 1.835(6) . ?
P33 C331 1.837(6) . ?
C301 C302 1.215(8) . ?
C302 C303 1.454(8) . ?
C303 C308 1.381(8) . ?
C303 C304 1.403(8) . ?
C304 C305 1.374(8) . ?
C304 H302 0.9500 . ?
C305 C306 1.383(8) . ?
C305 H303 0.9500 . ?
C306 C307 1.393(9) . ?
C306 H304 0.9500 . ?
C307 C308 1.382(8) . ?
C307 H305 0.9500 . ?
C308 H306 0.9500 . ?
C311 C312 1.396(8) . ?
C311 C316 1.397(8) . ?
C312 C313 1.390(8) . ?
C312 H312 0.9500 . ?
C313 C314 1.368(8) . ?
C313 H313 0.9500 . ?
C314 C315 1.373(9) . ?
C314 H314 0.9500 . ?
C315 C316 1.386(8) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C326 1.385(8) . ?
C321 C322 1.387(8) . ?
C322 C323 1.386(9) . ?
C322 H322 0.9500 . ?
C323 C324 1.380(10) . ?
C323 H323 0.9500 . ?
C324 C325 1.370(9) . ?
C324 H324 0.9500 . ?
C325 C326 1.404(9) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C331 C332 1.387(8) . ?
C331 C336 1.402(8) . ?
C332 C333 1.410(8) . ?
C332 H332 0.9500 . ?
C333 C334 1.394(9) . ?
C333 H333 0.9500 . ?
C334 C335 1.379(9) . ?
C334 H334 0.9500 . ?
C335 C336 1.381(8) . ?
C335 H335 0.9500 . ?
C336 H336 0.9500 . ?
C341 C342 1.392(8) . ?
C341 C346 1.403(8) . ?
C342 C343 1.381(9) . ?
C342 H342 0.9500 . ?
C343 C344 1.380(8) . ?
C343 H343 0.9500 . ?
C344 C345 1.385(8) . ?
C344 H344 0.9500 . ?
C345 C346 1.387(8) . ?
C345 H345 0.9500 . ?
C346 H346 0.9500 . ?
C351 C352 1.414(8) . ?
C351 C355 1.417(8) . ?
C351 H351 0.9500 . ?
C352 C353 1.432(8) . ?
C352 H352 0.9500 . ?
C353 C354 1.420(8) . ?
C353 H353 0.9500 . ?
C354 C355 1.433(8) . ?
C354 H354 0.9500 . ?
C355 H355 0.9500 . ?
Fe4 C401 1.902(6) . ?
Fe4 C453 2.085(5) . ?
Fe4 C455 2.100(6) . ?
Fe4 C454 2.104(6) . ?
Fe4 C452 2.105(6) . ?
Fe4 C451 2.107(6) . ?
Fe4 P42 2.1623(17) . ?
Fe4 P41 2.1623(17) . ?
P41 C411 1.823(6) . ?
P41 C421 1.840(6) . ?
P41 C41 1.857(5) . ?
P42 C431 1.834(6) . ?
P42 C441 1.835(6) . ?
P42 C42 1.842(6) . ?
C41 C42 1.514(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C401 C402 1.216(8) . ?
C402 C403 1.430(8) . ?
C403 C408 1.395(9) . ?
C403 C404 1.402(9) . ?
C404 C405 1.383(10) . ?
C404 H402 0.9500 . ?
C405 C406 1.372(12) . ?
C405 H403 0.9500 . ?
C406 C407 1.394(11) . ?
C406 H404 0.9500 . ?
C407 C408 1.402(9) . ?
C407 H405 0.9500 . ?
C408 H406 0.9500 . ?
C411 C412 1.387(9) . ?
C411 C416 1.394(8) . ?
C412 C413 1.391(8) . ?
C412 H412 0.9500 . ?
C413 C414 1.397(9) . ?
C413 H413 0.9500 . ?
C414 C415 1.369(9) . ?
C414 H414 0.9500 . ?
C415 C416 1.394(8) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C421 C426 1.392(8) . ?
C421 C422 1.393(8) . ?
C422 C423 1.396(9) . ?
C422 H422 0.9500 . ?
C423 C424 1.379(9) . ?
C423 H423 0.9500 . ?
C424 C425 1.378(8) . ?
C424 H424 0.9500 . ?
C425 C426 1.397(9) . ?
C425 H425 0.9500 . ?
C426 H426 0.9500 . ?
C431 C436 1.389(8) . ?
C431 C432 1.401(8) . ?
C432 C433 1.390(8) . ?
C432 H432 0.9500 . ?
C433 C434 1.380(8) . ?
C433 H433 0.9500 . ?
C434 C435 1.385(8) . ?
C434 H434 0.9500 . ?
C435 C436 1.398(8) . ?
C435 H435 0.9500 . ?
C436 H436 0.9500 . ?
C441 C442 1.384(8) . ?
C441 C446 1.390(8) . ?
C442 C443 1.391(8) . ?
C442 H442 0.9500 . ?
C443 C444 1.398(9) . ?
C443 H443 0.9500 . ?
C444 C445 1.379(8) . ?
C444 H444 0.9500 . ?
C445 C446 1.391(8) . ?
C445 H445 0.9500 . ?
C446 H446 0.9500 . ?
C451 C455 1.402(8) . ?
C451 C452 1.434(8) . ?
C451 H451 0.9500 . ?
C452 C453 1.421(9) . ?
C452 H452 0.9500 . ?
C453 C454 1.407(8) . ?
C453 H453 0.9500 . ?
C454 C455 1.420(9) . ?
C454 H454 0.9500 . ?
C455 H455 0.9500 . ?

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
C101 Fe1 C154 136.6(2) . . ?
C101 Fe1 C153 160.5(2) . . ?
C154 Fe1 C153 39.7(2) . . ?
C101 Fe1 C155 100.7(2) . . ?
C154 Fe1 C155 39.9(2) . . ?
C153 Fe1 C155 66.7(2) . . ?
C101 Fe1 C152 122.7(2) . . ?
C154 Fe1 C152 66.2(2) . . ?
C153 Fe1 C152 39.5(2) . . ?
C155 Fe1 C152 66.1(2) . . ?
C101 Fe1 C151 94.4(2) . . ?
C154 Fe1 C151 66.4(2) . . ?
C153 Fe1 C151 66.3(2) . . ?
C155 Fe1 C151 39.4(2) . . ?
C152 Fe1 C151 39.1(2) . . ?
C101 Fe1 P11 84.08(17) . . ?
C154 Fe1 P11 139.30(18) . . ?
C153 Fe1 P11 103.33(17) . . ?
C155 Fe1 P11 161.01(17) . . ?
C152 Fe1 P11 95.77(16) . . ?
C151 Fe1 P11 122.38(17) . . ?
C101 Fe1 P12 85.88(17) . . ?
C154 Fe1 P12 93.54(17) . . ?
C153 Fe1 P12 112.27(18) . . ?
C155 Fe1 P12 111.74(17) . . ?
C152 Fe1 P12 151.46(19) . . ?
C151 Fe1 P12 150.74(17) . . ?
P11 Fe1 P12 86.80(6) . . ?
C111 P11 C11 103.0(3) . . ?
C111 P11 C121 100.9(2) . . ?
C11 P11 C121 105.9(3) . . ?
C111 P11 Fe1 119.74(19) . . ?
C11 P11 Fe1 108.87(18) . . ?
C121 P11 Fe1 116.87(18) . . ?
C131 P12 C141 99.8(3) . . ?
C131 P12 C12 103.0(3) . . ?
C141 P12 C12 105.2(3) . . ?
C131 P12 Fe1 117.39(18) . . ?
C141 P12 Fe1 118.5(2) . . ?
C12 P12 Fe1 111.00(19) . . ?
C12 C11 P11 110.9(4) . . ?
C12 C11 H11A 109.5 . . ?
P11 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
P11 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 P12 111.8(4) . . ?
C11 C12 H12A 109.3 . . ?
P12 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
P12 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C102 C101 Fe1 175.7(5) . . ?
C101 C102 C103 175.2(7) . . ?
C108 C103 C104 118.3(6) . . ?
C108 C103 C102 120.7(6) . . ?
C104 C103 C102 121.1(6) . . ?
C105 C104 C103 121.3(7) . . ?
C105 C104 H102 119.4 . . ?
C103 C104 H102 119.4 . . ?
C106 C105 C104 119.1(8) . . ?
C106 C105 H103 120.4 . . ?
C104 C105 H103 120.4 . . ?
C105 C106 C107 121.1(8) . . ?
C105 C106 H104 119.5 . . ?
C107 C106 H104 119.5 . . ?
C106 C107 C108 119.4(8) . . ?
C106 C107 H105 120.3 . . ?
C108 C107 H105 120.3 . . ?
C103 C108 C107 120.8(7) . . ?
C103 C108 H106 119.6 . . ?
C107 C108 H106 119.6 . . ?
C112 C111 C116 118.8(5) . . ?
C112 C111 P11 121.0(4) . . ?
C116 C111 P11 120.2(4) . . ?
C113 C112 C111 119.9(5) . . ?
C113 C112 H112 120.0 . . ?
C111 C112 H112 120.0 . . ?
C114 C113 C112 120.5(6) . . ?
C114 C113 H113 119.8 . . ?
C112 C113 H113 119.8 . . ?
C115 C114 C113 119.7(5) . . ?
C115 C114 H114 120.2 . . ?
C113 C114 H114 120.2 . . ?
C114 C115 C116 120.5(6) . . ?
C114 C115 H115 119.7 . . ?
C116 C115 H115 119.7 . . ?
C115 C116 C111 120.5(6) . . ?
C115 C116 H116 119.8 . . ?
C111 C116 H116 119.8 . . ?
C126 C121 C122 118.9(5) . . ?
C126 C121 P11 122.9(4) . . ?
C122 C121 P11 118.0(4) . . ?
C123 C122 C121 120.5(6) . . ?
C123 C122 H122 119.7 . . ?
C121 C122 H122 119.7 . . ?
C124 C123 C122 119.6(6) . . ?
C124 C123 H123 120.2 . . ?
C122 C123 H123 120.2 . . ?
C125 C124 C123 120.4(6) . . ?
C125 C124 H124 119.8 . . ?
C123 C124 H124 119.8 . . ?
C124 C125 C126 119.6(6) . . ?
C124 C125 H125 120.2 . . ?
C126 C125 H125 120.2 . . ?
C121 C126 C125 120.9(5) . . ?
C121 C126 H126 119.5 . . ?
C125 C126 H126 119.5 . . ?
C136 C131 C132 117.1(5) . . ?
C136 C131 P12 122.8(5) . . ?
C132 C131 P12 120.0(4) . . ?
C133 C132 C131 121.7(6) . . ?
C133 C132 H132 119.1 . . ?
C131 C132 H132 119.1 . . ?
C132 C133 C134 120.8(6) . . ?
C132 C133 H133 119.6 . . ?
C134 C133 H133 119.6 . . ?
C133 C134 C135 118.1(6) . . ?
C133 C134 H134 121.0 . . ?
C135 C134 H134 121.0 . . ?
C136 C135 C134 120.9(6) . . ?
C136 C135 H135 119.6 . . ?
C134 C135 H135 119.6 . . ?
C135 C136 C131 121.3(6) . . ?
C135 C136 H136 119.3 . . ?
C131 C136 H136 119.3 . . ?
C146 C141 C142 118.9(5) . . ?
C146 C141 P12 118.7(4) . . ?
C142 C141 P12 122.1(5) . . ?
C143 C142 C141 120.5(6) . . ?
C143 C142 H142 119.8 . . ?
C141 C142 H142 119.8 . . ?
C144 C143 C142 120.7(6) . . ?
C144 C143 H143 119.7 . . ?
C142 C143 H143 119.7 . . ?
C143 C144 C145 119.8(6) . . ?
C143 C144 H144 120.1 . . ?
C145 C144 H144 120.1 . . ?
C144 C145 C146 119.7(6) . . ?
C144 C145 H145 120.2 . . ?
C146 C145 H145 120.2 . . ?
C141 C146 C145 120.3(6) . . ?
C141 C146 H146 119.8 . . ?
C145 C146 H146 119.8 . . ?
C152 C151 C155 107.9(5) . . ?
C152 C151 Fe1 69.9(3) . . ?
C155 C151 Fe1 69.7(3) . . ?
C152 C151 H151 126.1 . . ?
C155 C151 H151 126.1 . . ?
Fe1 C151 H151 125.8 . . ?
C151 C152 C153 108.7(5) . . ?
C151 C152 Fe1 70.9(3) . . ?
C153 C152 Fe1 69.9(3) . . ?
C151 C152 H152 125.6 . . ?
C153 C152 H152 125.6 . . ?
Fe1 C152 H152 125.2 . . ?
C152 C153 C154 107.6(5) . . ?
C152 C153 Fe1 70.6(3) . . ?
C154 C153 Fe1 69.9(3) . . ?
C152 C153 H153 126.2 . . ?
C154 C153 H153 126.2 . . ?
Fe1 C153 H153 124.9 . . ?
C153 C154 C155 108.2(5) . . ?
C153 C154 Fe1 70.4(3) . . ?
C155 C154 Fe1 70.7(3) . . ?
C153 C154 H154 125.9 . . ?
C155 C154 H154 125.9 . . ?
Fe1 C154 H154 124.6 . . ?
C151 C155 C154 107.6(6) . . ?
C151 C155 Fe1 70.8(3) . . ?
C154 C155 Fe1 69.4(3) . . ?
C151 C155 H155 126.2 . . ?
C154 C155 H155 126.2 . . ?
Fe1 C155 H155 125.1 . . ?
C201 Fe2 C254 137.3(2) . . ?
C201 Fe2 C255 100.2(2) . . ?
C254 Fe2 C255 40.1(2) . . ?
C201 Fe2 C253 158.0(2) . . ?
C254 Fe2 C253 39.6(2) . . ?
C255 Fe2 C253 66.8(2) . . ?
C201 Fe2 C251 92.4(2) . . ?
C254 Fe2 C251 66.5(2) . . ?
C255 Fe2 C251 39.7(2) . . ?
C253 Fe2 C251 66.1(2) . . ?
C201 Fe2 C252 119.4(2) . . ?
C254 Fe2 C252 66.9(2) . . ?
C255 Fe2 C252 66.7(2) . . ?
C253 Fe2 C252 39.9(2) . . ?
C251 Fe2 C252 39.0(2) . . ?
C201 Fe2 P21 84.99(17) . . ?
C254 Fe2 P21 137.59(18) . . ?
C255 Fe2 P21 164.24(18) . . ?
C253 Fe2 P21 103.23(18) . . ?
C251 Fe2 P21 125.82(17) . . ?
C252 Fe2 P21 97.75(17) . . ?
C201 Fe2 P22 83.51(17) . . ?
C254 Fe2 P22 94.47(17) . . ?
C255 Fe2 P22 108.32(17) . . ?
C253 Fe2 P22 116.94(17) . . ?
C251 Fe2 P22 146.62(17) . . ?
C252 Fe2 P22 156.88(17) . . ?
P21 Fe2 P22 86.94(6) . . ?
C221 P21 C211 99.5(3) . . ?
C221 P21 C21 106.7(3) . . ?
C211 P21 C21 102.8(3) . . ?
C221 P21 Fe2 117.20(19) . . ?
C211 P21 Fe2 119.82(19) . . ?
C21 P21 Fe2 109.14(18) . . ?
C241 P22 C231 101.8(3) . . ?
C241 P22 C22 108.1(3) . . ?
C231 P22 C22 100.4(3) . . ?
C241 P22 Fe2 114.91(19) . . ?
C231 P22 Fe2 120.15(19) . . ?
C22 P22 Fe2 109.98(18) . . ?
C22 C21 P21 110.7(4) . . ?
C22 C21 H21A 109.5 . . ?
P21 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
P21 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 P22 113.0(4) . . ?
C21 C22 H22A 109.0 . . ?
P22 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
P22 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C202 C201 Fe2 179.5(6) . . ?
C201 C202 C203 177.1(6) . . ?
C208 C203 C204 117.7(5) . . ?
C208 C203 C202 120.1(5) . . ?
C204 C203 C202 122.1(5) . . ?
C205 C204 C203 120.4(5) . . ?
C205 C204 H202 119.8 . . ?
C203 C204 H202 119.8 . . ?
C206 C205 C204 120.4(6) . . ?
C206 C205 H203 119.8 . . ?
C204 C205 H203 119.8 . . ?
C207 C206 C205 120.2(6) . . ?
C207 C206 H204 119.9 . . ?
C205 C206 H204 119.9 . . ?
C206 C207 C208 120.2(6) . . ?
C206 C207 H205 119.9 . . ?
C208 C207 H205 119.9 . . ?
C207 C208 C203 121.0(5) . . ?
C207 C208 H206 119.5 . . ?
C203 C208 H206 119.5 . . ?
C212 C211 C216 118.9(5) . . ?
C212 C211 P21 120.3(5) . . ?
C216 C211 P21 120.8(4) . . ?
C211 C212 C213 120.7(6) . . ?
C211 C212 H212 119.6 . . ?
C213 C212 H212 119.6 . . ?
C214 C213 C212 119.7(6) . . ?
C214 C213 H213 120.2 . . ?
C212 C213 H213 120.2 . . ?
C213 C214 C215 119.8(6) . . ?
C213 C214 H214 120.1 . . ?
C215 C214 H214 120.1 . . ?
C216 C215 C214 120.3(6) . . ?
C216 C215 H215 119.8 . . ?
C214 C215 H215 119.8 . . ?
C215 C216 C211 120.5(6) . . ?
C215 C216 H216 119.7 . . ?
C211 C216 H216 119.7 . . ?
C222 C221 C226 117.5(5) . . ?
C222 C221 P21 119.4(4) . . ?
C226 C221 P21 122.8(4) . . ?
C223 C222 C221 121.3(6) . . ?
C223 C222 H222 119.4 . . ?
C221 C222 H222 119.4 . . ?
C222 C223 C224 120.0(6) . . ?
C222 C223 H223 120.0 . . ?
C224 C223 H223 120.0 . . ?
C225 C224 C223 119.9(6) . . ?
C225 C224 H224 120.1 . . ?
C223 C224 H224 120.1 . . ?
C224 C225 C226 119.8(6) . . ?
C224 C225 H225 120.1 . . ?
C226 C225 H225 120.1 . . ?
C225 C226 C221 121.5(6) . . ?
C225 C226 H226 119.3 . . ?
C221 C226 H226 119.3 . . ?
C236 C231 C232 118.3(5) . . ?
C236 C231 P22 121.9(4) . . ?
C232 C231 P22 119.3(4) . . ?
C233 C232 C231 121.0(5) . . ?
C233 C232 H232 119.5 . . ?
C231 C232 H232 119.5 . . ?
C234 C233 C232 120.1(6) . . ?
C234 C233 H233 119.9 . . ?
C232 C233 H233 119.9 . . ?
C233 C234 C235 119.5(6) . . ?
C233 C234 H234 120.3 . . ?
C235 C234 H234 120.3 . . ?
C234 C235 C236 120.6(6) . . ?
C234 C235 H235 119.7 . . ?
C236 C235 H235 119.7 . . ?
C235 C236 C231 120.5(6) . . ?
C235 C236 H236 119.8 . . ?
C231 C236 H236 119.8 . . ?
C242 C241 C246 119.0(5) . . ?
C242 C241 P22 117.4(5) . . ?
C246 C241 P22 123.4(5) . . ?
C243 C242 C241 120.8(6) . . ?
C243 C242 H242 119.6 . . ?
C241 C242 H242 119.6 . . ?
C242 C243 C244 120.3(6) . . ?
C242 C243 H243 119.8 . . ?
C244 C243 H243 119.8 . . ?
C245 C244 C243 119.0(6) . . ?
C245 C244 H244 120.5 . . ?
C243 C244 H244 120.5 . . ?
C246 C245 C244 120.9(6) . . ?
C246 C245 H245 119.6 . . ?
C244 C245 H245 119.6 . . ?
C245 C246 C241 120.1(6) . . ?
C245 C246 H246 120.0 . . ?
C241 C246 H246 120.0 . . ?
C252 C251 C255 109.6(5) . . ?
C252 C251 Fe2 71.0(3) . . ?
C255 C251 Fe2 70.1(3) . . ?
C252 C251 H251 125.2 . . ?
C255 C251 H251 125.2 . . ?
Fe2 C251 H251 125.4 . . ?
C251 C252 C253 107.3(5) . . ?
C251 C252 Fe2 70.1(3) . . ?
C253 C252 Fe2 69.5(3) . . ?
C251 C252 H252 126.4 . . ?
C253 C252 H252 126.4 . . ?
Fe2 C252 H252 125.6 . . ?
C254 C253 C252 108.0(6) . . ?
C254 C253 Fe2 69.5(3) . . ?
C252 C253 Fe2 70.5(3) . . ?
C254 C253 H253 126.0 . . ?
C252 C253 H253 126.0 . . ?
Fe2 C253 H253 125.6 . . ?
C253 C254 C255 108.4(6) . . ?
C253 C254 Fe2 70.9(3) . . ?
C255 C254 Fe2 70.6(3) . . ?
C253 C254 H254 125.8 . . ?
C255 C254 H254 125.8 . . ?
Fe2 C254 H254 124.3 . . ?
C251 C255 C254 106.7(6) . . ?
C251 C255 Fe2 70.2(3) . . ?
C254 C255 Fe2 69.3(3) . . ?
C251 C255 H255 126.6 . . ?
C254 C255 H255 126.6 . . ?
Fe2 C255 H255 125.4 . . ?
C301 Fe3 C355 102.0(2) . . ?
C301 Fe3 C354 141.1(2) . . ?
C355 Fe3 C354 40.2(2) . . ?
C301 Fe3 C353 152.7(2) . . ?
C355 Fe3 C353 67.0(2) . . ?
C354 Fe3 C353 39.7(2) . . ?
C301 Fe3 C351 89.0(2) . . ?
C355 Fe3 C351 39.6(2) . . ?
C354 Fe3 C351 66.7(2) . . ?
C353 Fe3 C351 66.5(2) . . ?
C301 Fe3 C352 113.0(2) . . ?
C355 Fe3 C352 66.8(2) . . ?
C354 Fe3 C352 67.0(2) . . ?
C353 Fe3 C352 40.0(2) . . ?
C351 Fe3 C352 39.4(2) . . ?
C301 Fe3 P33 84.56(17) . . ?
C355 Fe3 P33 104.91(17) . . ?
C354 Fe3 P33 95.81(17) . . ?
C353 Fe3 P33 121.95(17) . . ?
C351 Fe3 P33 141.25(18) . . ?
C352 Fe3 P33 161.45(17) . . ?
C301 Fe3 P31 86.98(16) . . ?
C355 Fe3 P31 166.57(17) . . ?
C354 Fe3 P31 131.92(17) . . ?
C353 Fe3 P31 100.52(17) . . ?
C351 Fe3 P31 132.19(18) . . ?
C352 Fe3 P31 100.61(17) . . ?
P33 Fe3 P31 85.65(6) . . ?
C311 P31 C321 99.6(3) . . ?
C311 P31 C31 102.3(3) . . ?
C321 P31 C31 104.1(3) . . ?
C311 P31 Fe3 120.1(2) . . ?
C321 P31 Fe3 118.49(19) . . ?
C31 P31 Fe3 110.0(2) . . ?
C32 C31 P31 112.7(4) . . ?
C32 C31 H31A 109.0 . . ?
P31 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
P31 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 P33 109.2(4) . . ?
C31 C32 H32A 109.8 . . ?
P33 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
P33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
C341 P33 C331 101.9(3) . . ?
C341 P33 C32 106.1(3) . . ?
C331 P33 C32 101.6(3) . . ?
C341 P33 Fe3 116.32(19) . . ?
C331 P33 Fe3 120.7(2) . . ?
C32 P33 Fe3 108.45(19) . . ?
C302 C301 Fe3 179.2(5) . . ?
C301 C302 C303 178.7(7) . . ?
C308 C303 C304 118.3(5) . . ?
C308 C303 C302 121.6(5) . . ?
C304 C303 C302 120.0(5) . . ?
C305 C304 C303 120.7(6) . . ?
C305 C304 H302 119.7 . . ?
C303 C304 H302 119.7 . . ?
C304 C305 C306 120.7(6) . . ?
C304 C305 H303 119.7 . . ?
C306 C305 H303 119.7 . . ?
C305 C306 C307 119.0(6) . . ?
C305 C306 H304 120.5 . . ?
C307 C306 H304 120.5 . . ?
C308 C307 C306 120.2(6) . . ?
C308 C307 H305 119.9 . . ?
C306 C307 H305 119.9 . . ?
C303 C308 C307 121.1(6) . . ?
C303 C308 H306 119.5 . . ?
C307 C308 H306 119.5 . . ?
C312 C311 C316 117.8(6) . . ?
C312 C311 P31 120.7(4) . . ?
C316 C311 P31 121.4(5) . . ?
C313 C312 C311 120.3(5) . . ?
C313 C312 H312 119.9 . . ?
C311 C312 H312 119.9 . . ?
C314 C313 C312 120.9(6) . . ?
C314 C313 H313 119.6 . . ?
C312 C313 H313 119.6 . . ?
C313 C314 C315 119.8(6) . . ?
C313 C314 H314 120.1 . . ?
C315 C314 H314 120.1 . . ?
C314 C315 C316 120.2(6) . . ?
C314 C315 H315 119.9 . . ?
C316 C315 H315 119.9 . . ?
C315 C316 C311 121.0(6) . . ?
C315 C316 H316 119.5 . . ?
C311 C316 H316 119.5 . . ?
C326 C321 C322 119.3(6) . . ?
C326 C321 P31 123.2(5) . . ?
C322 C321 P31 117.4(4) . . ?
C323 C322 C321 120.4(6) . . ?
C323 C322 H322 119.8 . . ?
C321 C322 H322 119.8 . . ?
C324 C323 C322 120.5(6) . . ?
C324 C323 H323 119.7 . . ?
C322 C323 H323 119.7 . . ?
C325 C324 C323 119.4(6) . . ?
C325 C324 H324 120.3 . . ?
C323 C324 H324 120.3 . . ?
C324 C325 C326 120.8(6) . . ?
C324 C325 H325 119.6 . . ?
C326 C325 H325 119.6 . . ?
C321 C326 C325 119.5(6) . . ?
C321 C326 H326 120.2 . . ?
C325 C326 H326 120.2 . . ?
C332 C331 C336 119.1(6) . . ?
C332 C331 P33 119.6(5) . . ?
C336 C331 P33 121.0(5) . . ?
C331 C332 C333 120.8(6) . . ?
C331 C332 H332 119.6 . . ?
C333 C332 H332 119.6 . . ?
C334 C333 C332 119.2(6) . . ?
C334 C333 H333 120.4 . . ?
C332 C333 H333 120.4 . . ?
C335 C334 C333 119.5(6) . . ?
C335 C334 H334 120.2 . . ?
C333 C334 H334 120.2 . . ?
C334 C335 C336 121.7(6) . . ?
C334 C335 H335 119.2 . . ?
C336 C335 H335 119.2 . . ?
C335 C336 C331 119.7(6) . . ?
C335 C336 H336 120.1 . . ?
C331 C336 H336 120.1 . . ?
C342 C341 C346 118.3(5) . . ?
C342 C341 P33 121.0(5) . . ?
C346 C341 P33 120.4(4) . . ?
C343 C342 C341 120.8(6) . . ?
C343 C342 H342 119.6 . . ?
C341 C342 H342 119.6 . . ?
C344 C343 C342 120.6(6) . . ?
C344 C343 H343 119.7 . . ?
C342 C343 H343 119.7 . . ?
C343 C344 C345 119.5(6) . . ?
C343 C344 H344 120.3 . . ?
C345 C344 H344 120.3 . . ?
C344 C345 C346 120.3(6) . . ?
C344 C345 H345 119.8 . . ?
C346 C345 H345 119.8 . . ?
C345 C346 C341 120.4(6) . . ?
C345 C346 H346 119.8 . . ?
C341 C346 H346 119.8 . . ?
C352 C351 C355 108.9(5) . . ?
C352 C351 Fe3 70.3(3) . . ?
C355 C351 Fe3 69.8(3) . . ?
C352 C351 H351 125.5 . . ?
C355 C351 H351 125.5 . . ?
Fe3 C351 H351 125.9 . . ?
C351 C352 C353 107.6(5) . . ?
C351 C352 Fe3 70.3(3) . . ?
C353 C352 Fe3 69.9(3) . . ?
C351 C352 H352 126.2 . . ?
C353 C352 H352 126.2 . . ?
Fe3 C352 H352 125.2 . . ?
C354 C353 C352 108.1(5) . . ?
C354 C353 Fe3 69.9(3) . . ?
C352 C353 Fe3 70.2(3) . . ?
C354 C353 H353 126.0 . . ?
C352 C353 H353 126.0 . . ?
Fe3 C353 H353 125.6 . . ?
C353 C354 C355 107.9(5) . . ?
C353 C354 Fe3 70.4(3) . . ?
C355 C354 Fe3 69.9(3) . . ?
C353 C354 H354 126.1 . . ?
C355 C354 H354 126.1 . . ?
Fe3 C354 H354 125.2 . . ?
C351 C355 C354 107.6(5) . . ?
C351 C355 Fe3 70.6(3) . . ?
C354 C355 Fe3 69.9(3) . . ?
C351 C355 H355 126.2 . . ?
C354 C355 H355 126.2 . . ?
Fe3 C355 H355 124.9 . . ?
C401 Fe4 C453 137.3(2) . . ?
C401 Fe4 C455 120.7(2) . . ?
C453 Fe4 C455 65.6(2) . . ?
C401 Fe4 C454 158.8(2) . . ?
C453 Fe4 C454 39.2(2) . . ?
C455 Fe4 C454 39.5(2) . . ?
C401 Fe4 C452 100.6(2) . . ?
C453 Fe4 C452 39.7(2) . . ?
C455 Fe4 C452 66.0(2) . . ?
C454 Fe4 C452 66.6(2) . . ?
C401 Fe4 C451 92.9(2) . . ?
C453 Fe4 C451 66.2(2) . . ?
C455 Fe4 C451 38.9(2) . . ?
C454 Fe4 C451 66.3(2) . . ?
C452 Fe4 C451 39.8(2) . . ?
C401 Fe4 P42 83.55(17) . . ?
C453 Fe4 P42 139.17(18) . . ?
C455 Fe4 P42 97.51(17) . . ?
C454 Fe4 P42 104.07(18) . . ?
C452 Fe4 P42 162.93(17) . . ?
C451 Fe4 P42 123.98(17) . . ?
C401 Fe4 P41 86.98(17) . . ?
C453 Fe4 P41 93.82(17) . . ?
C455 Fe4 P41 152.32(18) . . ?
C454 Fe4 P41 112.98(18) . . ?
C452 Fe4 P41 110.52(17) . . ?
C451 Fe4 P41 149.74(17) . . ?
P42 Fe4 P41 86.11(6) . . ?
C411 P41 C421 101.9(3) . . ?
C411 P41 C41 104.3(3) . . ?
C421 P41 C41 102.3(3) . . ?
C411 P41 Fe4 119.2(2) . . ?
C421 P41 Fe4 115.99(19) . . ?
C41 P41 Fe4 111.23(18) . . ?
C431 P42 C441 100.6(2) . . ?
C431 P42 C42 105.5(3) . . ?
C441 P42 C42 102.5(3) . . ?
C431 P42 Fe4 117.11(18) . . ?
C441 P42 Fe4 120.5(2) . . ?
C42 P42 Fe4 108.76(19) . . ?
C42 C41 P41 111.5(4) . . ?
C42 C41 H41A 109.3 . . ?
P41 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
P41 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C41 C42 P42 110.0(4) . . ?
C41 C42 H42A 109.7 . . ?
P42 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
P42 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C402 C401 Fe4 175.8(5) . . ?
C401 C402 C403 177.5(7) . . ?
C408 C403 C404 117.5(6) . . ?
C408 C403 C402 121.6(6) . . ?
C404 C403 C402 120.8(6) . . ?
C405 C404 C403 121.0(8) . . ?
C405 C404 H402 119.5 . . ?
C403 C404 H402 119.5 . . ?
C406 C405 C404 121.2(8) . . ?
C406 C405 H403 119.4 . . ?
C404 C405 H403 119.4 . . ?
C405 C406 C407 119.4(7) . . ?
C405 C406 H404 120.3 . . ?
C407 C406 H404 120.3 . . ?
C406 C407 C408 119.5(7) . . ?
C406 C407 H405 120.3 . . ?
C408 C407 H405 120.3 . . ?
C403 C408 C407 121.4(7) . . ?
C403 C408 H406 119.3 . . ?
C407 C408 H406 119.3 . . ?
C412 C411 C416 118.8(5) . . ?
C412 C411 P41 119.6(4) . . ?
C416 C411 P41 121.6(5) . . ?
C411 C412 C413 120.8(6) . . ?
C411 C412 H412 119.6 . . ?
C413 C412 H412 119.6 . . ?
C412 C413 C414 119.6(6) . . ?
C412 C413 H413 120.2 . . ?
C414 C413 H413 120.2 . . ?
C415 C414 C413 120.0(6) . . ?
C415 C414 H414 120.0 . . ?
C413 C414 H414 120.0 . . ?
C414 C415 C416 120.4(6) . . ?
C414 C415 H415 119.8 . . ?
C416 C415 H415 119.8 . . ?
C415 C416 C411 120.3(6) . . ?
C415 C416 H416 119.8 . . ?
C411 C416 H416 119.8 . . ?
C426 C421 C422 118.3(5) . . ?
C426 C421 P41 117.5(4) . . ?
C422 C421 P41 124.1(5) . . ?
C421 C422 C423 120.1(6) . . ?
C421 C422 H422 119.9 . . ?
C423 C422 H422 119.9 . . ?
C424 C423 C422 120.8(6) . . ?
C424 C423 H423 119.6 . . ?
C422 C423 H423 119.6 . . ?
C425 C424 C423 119.9(6) . . ?
C425 C424 H424 120.1 . . ?
C423 C424 H424 120.1 . . ?
C424 C425 C426 119.6(6) . . ?
C424 C425 H425 120.2 . . ?
C426 C425 H425 120.2 . . ?
C421 C426 C425 121.3(6) . . ?
C421 C426 H426 119.3 . . ?
C425 C426 H426 119.3 . . ?
C436 C431 C432 117.8(5) . . ?
C436 C431 P42 118.7(4) . . ?
C432 C431 P42 123.4(4) . . ?
C433 C432 C431 120.9(5) . . ?
C433 C432 H432 119.5 . . ?
C431 C432 H432 119.5 . . ?
C434 C433 C432 120.1(6) . . ?
C434 C433 H433 120.0 . . ?
C432 C433 H433 120.0 . . ?
C433 C434 C435 120.4(6) . . ?
C433 C434 H434 119.8 . . ?
C435 C434 H434 119.8 . . ?
C434 C435 C436 119.1(5) . . ?
C434 C435 H435 120.5 . . ?
C436 C435 H435 120.5 . . ?
C431 C436 C435 121.7(5) . . ?
C431 C436 H436 119.1 . . ?
C435 C436 H436 119.1 . . ?
C442 C441 C446 119.7(5) . . ?
C442 C441 P42 119.8(5) . . ?
C446 C441 P42 120.5(4) . . ?
C441 C442 C443 120.8(6) . . ?
C441 C442 H442 119.6 . . ?
C443 C442 H442 119.6 . . ?
C442 C443 C444 119.2(6) . . ?
C442 C443 H443 120.4 . . ?
C444 C443 H443 120.4 . . ?
C445 C444 C443 120.0(6) . . ?
C445 C444 H444 120.0 . . ?
C443 C444 H444 120.0 . . ?
C444 C445 C446 120.5(6) . . ?
C444 C445 H445 119.7 . . ?
C446 C445 H445 119.7 . . ?
C441 C446 C445 119.8(6) . . ?
C441 C446 H446 120.1 . . ?
C445 C446 H446 120.1 . . ?
C455 C451 C452 107.8(6) . . ?
C455 C451 Fe4 70.3(3) . . ?
C452 C451 Fe4 70.0(3) . . ?
C455 C451 H451 126.1 . . ?
C452 C451 H451 126.1 . . ?
Fe4 C451 H451 125.2 . . ?
C453 C452 C451 106.6(5) . . ?
C453 C452 Fe4 69.4(3) . . ?
C451 C452 Fe4 70.1(3) . . ?
C453 C452 H452 126.7 . . ?
C451 C452 H452 126.7 . . ?
Fe4 C452 H452 125.3 . . ?
C454 C453 C452 109.6(5) . . ?
C454 C453 Fe4 71.1(3) . . ?
C452 C453 Fe4 71.0(3) . . ?
C454 C453 H453 125.2 . . ?
C452 C453 H453 125.2 . . ?
Fe4 C453 H453 124.3 . . ?
C453 C454 C455 106.7(6) . . ?
C453 C454 Fe4 69.6(3) . . ?
C455 C454 Fe4 70.1(3) . . ?
C453 C454 H454 126.6 . . ?
C455 C454 H454 126.6 . . ?
Fe4 C454 H454 125.2 . . ?
C451 C455 C454 109.4(5) . . ?
C451 C455 Fe4 70.8(3) . . ?
C454 C455 Fe4 70.4(3) . . ?
C451 C455 H455 125.3 . . ?
C454 C455 H455 125.3 . . ?
Fe4 C455 H455 125.0 . . ?

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
C111 P11 C11 C12 -164.5(4) . . . . ?
C121 P11 C11 C12 90.0(4) . . . . ?
Fe1 P11 C11 C12 -36.4(4) . . . . ?
P11 C11 C12 P12 26.8(5) . . . . ?
C131 P12 C12 C11 -133.7(4) . . . . ?
C141 P12 C12 C11 122.2(4) . . . . ?
Fe1 P12 C12 C11 -7.2(5) . . . . ?
C108 C103 C104 C105 -0.5(9) . . . . ?
C102 C103 C104 C105 178.6(6) . . . . ?
C103 C104 C105 C106 1.0(10) . . . . ?
C104 C105 C106 C107 -1.4(12) . . . . ?
C105 C106 C107 C108 1.4(12) . . . . ?
C104 C103 C108 C107 0.6(10) . . . . ?
C102 C103 C108 C107 -178.5(6) . . . . ?
C106 C107 C108 C103 -1.0(12) . . . . ?
C11 P11 C111 C112 136.1(5) . . . . ?
C121 P11 C111 C112 -114.6(5) . . . . ?
Fe1 P11 C111 C112 15.1(5) . . . . ?
C11 P11 C111 C116 -44.0(5) . . . . ?
C121 P11 C111 C116 65.3(5) . . . . ?
Fe1 P11 C111 C116 -164.9(4) . . . . ?
C116 C111 C112 C113 -2.7(8) . . . . ?
P11 C111 C112 C113 177.2(4) . . . . ?
C111 C112 C113 C114 2.0(9) . . . . ?
C112 C113 C114 C115 -0.1(9) . . . . ?
C113 C114 C115 C116 -1.2(9) . . . . ?
C114 C115 C116 C111 0.4(9) . . . . ?
C112 C111 C116 C115 1.5(9) . . . . ?
P11 C111 C116 C115 -178.4(5) . . . . ?
C111 P11 C121 C126 -123.5(5) . . . . ?
C11 P11 C121 C126 -16.4(5) . . . . ?
Fe1 P11 C121 C126 105.0(5) . . . . ?
C111 P11 C121 C122 60.9(5) . . . . ?
C11 P11 C121 C122 167.9(4) . . . . ?
Fe1 P11 C121 C122 -70.7(5) . . . . ?
C126 C121 C122 C123 -2.1(8) . . . . ?
P11 C121 C122 C123 173.7(5) . . . . ?
C121 C122 C123 C124 -0.2(9) . . . . ?
C122 C123 C124 C125 2.2(9) . . . . ?
C123 C124 C125 C126 -1.8(9) . . . . ?
C122 C121 C126 C125 2.5(8) . . . . ?
P11 C121 C126 C125 -173.2(4) . . . . ?
C124 C125 C126 C121 -0.5(9) . . . . ?
C141 P12 C131 C136 -30.9(5) . . . . ?
C12 P12 C131 C136 -139.1(5) . . . . ?
Fe1 P12 C131 C136 98.6(5) . . . . ?
C141 P12 C131 C132 152.2(5) . . . . ?
C12 P12 C131 C132 43.9(5) . . . . ?
Fe1 P12 C131 C132 -78.3(5) . . . . ?
C136 C131 C132 C133 2.1(9) . . . . ?
P12 C131 C132 C133 179.2(5) . . . . ?
C131 C132 C133 C134 -1.4(9) . . . . ?
C132 C133 C134 C135 -0.8(9) . . . . ?
C133 C134 C135 C136 2.2(9) . . . . ?
C134 C135 C136 C131 -1.5(9) . . . . ?
C132 C131 C136 C135 -0.7(8) . . . . ?
P12 C131 C136 C135 -177.7(4) . . . . ?
C131 P12 C141 C146 97.9(5) . . . . ?
C12 P12 C141 C146 -155.6(5) . . . . ?
Fe1 P12 C141 C146 -30.9(5) . . . . ?
C131 P12 C141 C142 -77.2(5) . . . . ?
C12 P12 C141 C142 29.3(6) . . . . ?
Fe1 P12 C141 C142 154.1(4) . . . . ?
C146 C141 C142 C143 0.0(9) . . . . ?
P12 C141 C142 C143 175.0(5) . . . . ?
C141 C142 C143 C144 -2.5(10) . . . . ?
C142 C143 C144 C145 2.7(10) . . . . ?
C143 C144 C145 C146 -0.5(10) . . . . ?
C142 C141 C146 C145 2.3(9) . . . . ?
P12 C141 C146 C145 -173.0(5) . . . . ?
C144 C145 C146 C141 -2.0(9) . . . . ?
C155 C151 C152 C153 -0.2(6) . . . . ?
Fe1 C151 C152 C153 -59.9(4) . . . . ?
C155 C151 C152 Fe1 59.7(4) . . . . ?
C151 C152 C153 C154 0.2(6) . . . . ?
Fe1 C152 C153 C154 -60.4(4) . . . . ?
C151 C152 C153 Fe1 60.5(4) . . . . ?
C152 C153 C154 C155 -0.1(6) . . . . ?
Fe1 C153 C154 C155 -60.9(4) . . . . ?
C152 C153 C154 Fe1 60.9(4) . . . . ?
C152 C151 C155 C154 0.2(7) . . . . ?
Fe1 C151 C155 C154 60.0(4) . . . . ?
C152 C151 C155 Fe1 -59.8(4) . . . . ?
C153 C154 C155 C151 -0.1(7) . . . . ?
Fe1 C154 C155 C151 -60.9(4) . . . . ?
C153 C154 C155 Fe1 60.8(4) . . . . ?
C221 P21 C21 C22 97.5(4) . . . . ?
C211 P21 C21 C22 -158.3(4) . . . . ?
Fe2 P21 C21 C22 -30.1(4) . . . . ?
P21 C21 C22 P22 11.9(6) . . . . ?
C241 P22 C22 C21 136.7(4) . . . . ?
C231 P22 C22 C21 -117.0(4) . . . . ?
Fe2 P22 C22 C21 10.6(5) . . . . ?
C208 C203 C204 C205 2.2(8) . . . . ?
C202 C203 C204 C205 -179.4(5) . . . . ?
C203 C204 C205 C206 -2.6(8) . . . . ?
C204 C205 C206 C207 2.4(9) . . . . ?
C205 C206 C207 C208 -1.9(9) . . . . ?
C206 C207 C208 C203 1.6(10) . . . . ?
C204 C203 C208 C207 -1.8(9) . . . . ?
C202 C203 C208 C207 179.8(6) . . . . ?
C221 P21 C211 C212 -139.8(5) . . . . ?
C21 P21 C211 C212 110.5(5) . . . . ?
Fe2 P21 C211 C212 -10.7(5) . . . . ?
C221 P21 C211 C216 41.4(5) . . . . ?
C21 P21 C211 C216 -68.3(5) . . . . ?
Fe2 P21 C211 C216 170.5(4) . . . . ?
C216 C211 C212 C213 -0.1(9) . . . . ?
P21 C211 C212 C213 -178.9(4) . . . . ?
C211 C212 C213 C214 0.7(9) . . . . ?
C212 C213 C214 C215 -1.4(9) . . . . ?
C213 C214 C215 C216 1.5(9) . . . . ?
C214 C215 C216 C211 -0.9(9) . . . . ?
C212 C211 C216 C215 0.2(8) . . . . ?
P21 C211 C216 C215 179.0(4) . . . . ?
C211 P21 C221 C222 57.6(5) . . . . ?
C21 P21 C221 C222 164.2(5) . . . . ?
Fe2 P21 C221 C222 -73.2(5) . . . . ?
C211 P21 C221 C226 -128.5(5) . . . . ?
C21 P21 C221 C226 -21.9(6) . . . . ?
Fe2 P21 C221 C226 100.7(5) . . . . ?
C226 C221 C222 C223 -0.7(9) . . . . ?
P21 C221 C222 C223 173.5(5) . . . . ?
C221 C222 C223 C224 -0.5(10) . . . . ?
C222 C223 C224 C225 0.8(10) . . . . ?
C223 C224 C225 C226 0.3(10) . . . . ?
C224 C225 C226 C221 -1.6(10) . . . . ?
C222 C221 C226 C225 1.8(9) . . . . ?
P21 C221 C226 C225 -172.2(5) . . . . ?
C241 P22 C231 C236 32.2(5) . . . . ?
C22 P22 C231 C236 -78.9(5) . . . . ?
Fe2 P22 C231 C236 160.5(4) . . . . ?
C241 P22 C231 C232 -156.1(5) . . . . ?
C22 P22 C231 C232 92.7(5) . . . . ?
Fe2 P22 C231 C232 -27.8(5) . . . . ?
C236 C231 C232 C233 2.5(8) . . . . ?
P22 C231 C232 C233 -169.4(5) . . . . ?
C231 C232 C233 C234 -1.3(9) . . . . ?
C232 C233 C234 C235 -0.6(9) . . . . ?
C233 C234 C235 C236 1.3(9) . . . . ?
C234 C235 C236 C231 -0.1(9) . . . . ?
C232 C231 C236 C235 -1.8(8) . . . . ?
P22 C231 C236 C235 169.9(4) . . . . ?
C231 P22 C241 C242 55.4(5) . . . . ?
C22 P22 C241 C242 160.6(5) . . . . ?
Fe2 P22 C241 C242 -76.2(5) . . . . ?
C231 P22 C241 C246 -130.0(5) . . . . ?
C22 P22 C241 C246 -24.7(6) . . . . ?
Fe2 P22 C241 C246 98.5(5) . . . . ?
C246 C241 C242 C243 0.5(9) . . . . ?
P22 C241 C242 C243 175.4(5) . . . . ?
C241 C242 C243 C244 0.1(10) . . . . ?
C242 C243 C244 C245 -0.2(10) . . . . ?
C243 C244 C245 C246 -0.4(10) . . . . ?
C244 C245 C246 C241 1.0(10) . . . . ?
C242 C241 C246 C245 -1.0(9) . . . . ?
P22 C241 C246 C245 -175.6(5) . . . . ?
C255 C251 C252 C253 -0.2(7) . . . . ?
Fe2 C251 C252 C253 -59.9(4) . . . . ?
C255 C251 C252 Fe2 59.6(4) . . . . ?
C251 C252 C253 C254 0.6(7) . . . . ?
Fe2 C252 C253 C254 -59.6(4) . . . . ?
C251 C252 C253 Fe2 60.2(4) . . . . ?
C252 C253 C254 C255 -0.7(7) . . . . ?
Fe2 C253 C254 C255 -61.0(4) . . . . ?
C252 C253 C254 Fe2 60.3(4) . . . . ?
C252 C251 C255 C254 -0.2(7) . . . . ?
Fe2 C251 C255 C254 60.0(4) . . . . ?
C252 C251 C255 Fe2 -60.2(4) . . . . ?
C253 C254 C255 C251 0.6(7) . . . . ?
Fe2 C254 C255 C251 -60.6(4) . . . . ?
C253 C254 C255 Fe2 61.1(4) . . . . ?
C311 P31 C31 C32 -128.1(5) . . . . ?
C321 P31 C31 C32 128.6(5) . . . . ?
Fe3 P31 C31 C32 0.6(5) . . . . ?
P31 C31 C32 P33 -24.8(6) . . . . ?
C31 C32 P33 C341 165.8(4) . . . . ?
C31 C32 P33 C331 -88.0(5) . . . . ?
C31 C32 P33 Fe3 40.2(5) . . . . ?
C308 C303 C304 C305 1.7(9) . . . . ?
C302 C303 C304 C305 -177.4(6) . . . . ?
C303 C304 C305 C306 0.2(10) . . . . ?
C304 C305 C306 C307 -1.8(10) . . . . ?
C305 C306 C307 C308 1.5(10) . . . . ?
C304 C303 C308 C307 -2.0(9) . . . . ?
C302 C303 C308 C307 177.1(6) . . . . ?
C306 C307 C308 C303 0.4(9) . . . . ?
C321 P31 C311 C312 -134.1(5) . . . . ?
C31 P31 C311 C312 119.0(5) . . . . ?
Fe3 P31 C311 C312 -3.0(6) . . . . ?
C321 P31 C311 C316 48.4(6) . . . . ?
C31 P31 C311 C316 -58.5(6) . . . . ?
Fe3 P31 C311 C316 179.5(4) . . . . ?
C316 C311 C312 C313 1.1(8) . . . . ?
P31 C311 C312 C313 -176.5(4) . . . . ?
C311 C312 C313 C314 -0.4(9) . . . . ?
C312 C313 C314 C315 -0.6(9) . . . . ?
C313 C314 C315 C316 0.9(10) . . . . ?
C314 C315 C316 C311 -0.3(10) . . . . ?
C312 C311 C316 C315 -0.7(9) . . . . ?
P31 C311 C316 C315 176.8(5) . . . . ?
C311 P31 C321 C326 -127.3(5) . . . . ?
C31 P31 C321 C326 -21.9(6) . . . . ?
Fe3 P31 C321 C326 100.6(5) . . . . ?
C311 P31 C321 C322 53.3(5) . . . . ?
C31 P31 C321 C322 158.7(5) . . . . ?
Fe3 P31 C321 C322 -78.7(5) . . . . ?
C326 C321 C322 C323 0.1(9) . . . . ?
P31 C321 C322 C323 179.5(5) . . . . ?
C321 C322 C323 C324 2.0(10) . . . . ?
C322 C323 C324 C325 -2.7(10) . . . . ?
C323 C324 C325 C326 1.4(10) . . . . ?
C322 C321 C326 C325 -1.4(9) . . . . ?
P31 C321 C326 C325 179.3(4) . . . . ?
C324 C325 C326 C321 0.7(9) . . . . ?
C341 P33 C331 C332 -140.7(5) . . . . ?
C32 P33 C331 C332 109.9(5) . . . . ?
Fe3 P33 C331 C332 -10.0(6) . . . . ?
C341 P33 C331 C336 45.2(5) . . . . ?
C32 P33 C331 C336 -64.2(5) . . . . ?
Fe3 P33 C331 C336 175.9(4) . . . . ?
C336 C331 C332 C333 -1.4(9) . . . . ?
P33 C331 C332 C333 -175.7(4) . . . . ?
C331 C332 C333 C334 0.6(9) . . . . ?
C332 C333 C334 C335 -0.2(9) . . . . ?
C333 C334 C335 C336 0.7(9) . . . . ?
C334 C335 C336 C331 -1.6(9) . . . . ?
C332 C331 C336 C335 1.9(9) . . . . ?
P33 C331 C336 C335 176.1(4) . . . . ?
C331 P33 C341 C342 41.9(5) . . . . ?
C32 P33 C341 C342 147.8(5) . . . . ?
Fe3 P33 C341 C342 -91.5(5) . . . . ?
C331 P33 C341 C346 -144.9(5) . . . . ?
C32 P33 C341 C346 -38.9(5) . . . . ?
Fe3 P33 C341 C346 81.8(5) . . . . ?
C346 C341 C342 C343 2.5(9) . . . . ?
P33 C341 C342 C343 176.0(5) . . . . ?
C341 C342 C343 C344 -1.1(10) . . . . ?
C342 C343 C344 C345 0.0(9) . . . . ?
C343 C344 C345 C346 -0.6(9) . . . . ?
C344 C345 C346 C341 2.1(9) . . . . ?
C342 C341 C346 C345 -3.0(8) . . . . ?
P33 C341 C346 C345 -176.5(4) . . . . ?
C355 C351 C352 C353 -0.9(6) . . . . ?
Fe3 C351 C352 C353 -60.2(4) . . . . ?
C355 C351 C352 Fe3 59.3(4) . . . . ?
C351 C352 C353 C354 0.6(6) . . . . ?
Fe3 C352 C353 C354 -59.9(4) . . . . ?
C351 C352 C353 Fe3 60.4(4) . . . . ?
C352 C353 C354 C355 -0.1(6) . . . . ?
Fe3 C353 C354 C355 -60.1(4) . . . . ?
C352 C353 C354 Fe3 60.0(4) . . . . ?
C352 C351 C355 C354 0.8(7) . . . . ?
Fe3 C351 C355 C354 60.4(4) . . . . ?
C352 C351 C355 Fe3 -59.6(4) . . . . ?
C353 C354 C355 C351 -0.4(7) . . . . ?
Fe3 C354 C355 C351 -60.9(4) . . . . ?
C353 C354 C355 Fe3 60.4(4) . . . . ?
C411 P41 C41 C42 -122.2(4) . . . . ?
C421 P41 C41 C42 132.0(4) . . . . ?
Fe4 P41 C41 C42 7.5(5) . . . . ?
P41 C41 C42 P42 -28.5(5) . . . . ?
C431 P42 C42 C41 -87.4(4) . . . . ?
C441 P42 C42 C41 167.7(4) . . . . ?
Fe4 P42 C42 C41 39.0(4) . . . . ?
C408 C403 C404 C405 -1.1(10) . . . . ?
C402 C403 C404 C405 179.2(6) . . . . ?
C403 C404 C405 C406 1.2(12) . . . . ?
C404 C405 C406 C407 0.0(13) . . . . ?
C405 C406 C407 C408 -1.1(11) . . . . ?
C404 C403 C408 C407 0.0(9) . . . . ?
C402 C403 C408 C407 179.7(6) . . . . ?
C406 C407 C408 C403 1.1(10) . . . . ?
C421 P41 C411 C412 -117.9(5) . . . . ?
C41 P41 C411 C412 136.0(5) . . . . ?
Fe4 P41 C411 C412 11.2(6) . . . . ?
C421 P41 C411 C416 63.0(5) . . . . ?
C41 P41 C411 C416 -43.1(6) . . . . ?
Fe4 P41 C411 C416 -167.9(4) . . . . ?
C416 C411 C412 C413 -3.4(9) . . . . ?
P41 C411 C412 C413 177.5(5) . . . . ?
C411 C412 C413 C414 2.8(9) . . . . ?
C412 C413 C414 C415 -1.1(9) . . . . ?
C413 C414 C415 C416 0.2(10) . . . . ?
C414 C415 C416 C411 -0.9(10) . . . . ?
C412 C411 C416 C415 2.4(9) . . . . ?
P41 C411 C416 C415 -178.4(5) . . . . ?
C411 P41 C421 C426 -158.7(5) . . . . ?
C41 P41 C421 C426 -51.0(5) . . . . ?
Fe4 P41 C421 C426 70.2(5) . . . . ?
C411 P41 C421 C422 25.1(6) . . . . ?
C41 P41 C421 C422 132.8(5) . . . . ?
Fe4 P41 C421 C422 -106.0(5) . . . . ?
C426 C421 C422 C423 0.9(9) . . . . ?
P41 C421 C422 C423 177.1(5) . . . . ?
C421 C422 C423 C424 0.0(10) . . . . ?
C422 C423 C424 C425 -0.3(11) . . . . ?
C423 C424 C425 C426 -0.5(11) . . . . ?
C422 C421 C426 C425 -1.6(10) . . . . ?
P41 C421 C426 C425 -178.1(5) . . . . ?
C424 C425 C426 C421 1.5(11) . . . . ?
C441 P42 C431 C436 -66.6(5) . . . . ?
C42 P42 C431 C436 -172.8(4) . . . . ?
Fe4 P42 C431 C436 66.0(5) . . . . ?
C441 P42 C431 C432 117.3(5) . . . . ?
C42 P42 C431 C432 11.1(5) . . . . ?
Fe4 P42 C431 C432 -110.1(5) . . . . ?
C436 C431 C432 C433 -2.7(8) . . . . ?
P42 C431 C432 C433 173.4(4) . . . . ?
C431 C432 C433 C434 0.5(9) . . . . ?
C432 C433 C434 C435 2.1(9) . . . . ?
C433 C434 C435 C436 -2.4(9) . . . . ?
C432 C431 C436 C435 2.4(8) . . . . ?
P42 C431 C436 C435 -173.9(4) . . . . ?
C434 C435 C436 C431 0.1(9) . . . . ?
C431 P42 C441 C442 -60.6(5) . . . . ?
C42 P42 C441 C442 48.1(5) . . . . ?
Fe4 P42 C441 C442 169.0(4) . . . . ?
C431 P42 C441 C446 117.2(5) . . . . ?
C42 P42 C441 C446 -134.1(5) . . . . ?
Fe4 P42 C441 C446 -13.3(5) . . . . ?
C446 C441 C442 C443 -0.2(9) . . . . ?
P42 C441 C442 C443 177.5(5) . . . . ?
C441 C442 C443 C444 -0.4(9) . . . . ?
C442 C443 C444 C445 1.2(9) . . . . ?
C443 C444 C445 C446 -1.4(9) . . . . ?
C442 C441 C446 C445 0.0(8) . . . . ?
P42 C441 C446 C445 -177.7(4) . . . . ?
C444 C445 C446 C441 0.8(9) . . . . ?
C455 C451 C452 C453 0.3(6) . . . . ?
Fe4 C451 C452 C453 -60.1(4) . . . . ?
C455 C451 C452 Fe4 60.4(4) . . . . ?
C451 C452 C453 C454 -0.3(6) . . . . ?
Fe4 C452 C453 C454 -60.9(4) . . . . ?
C451 C452 C453 Fe4 60.6(4) . . . . ?
C452 C453 C454 C455 0.2(6) . . . . ?
Fe4 C453 C454 C455 -60.6(4) . . . . ?
C452 C453 C454 Fe4 60.8(4) . . . . ?
C452 C451 C455 C454 -0.2(7) . . . . ?
Fe4 C451 C455 C454 60.1(4) . . . . ?
C452 C451 C455 Fe4 -60.3(4) . . . . ?
C453 C454 C455 C451 0.0(6) . . . . ?
Fe4 C454 C455 C451 -60.3(4) . . . . ?
C453 C454 C455 Fe4 60.3(4) . . . . ?

_refine_diff_density_max         0.426
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_dph114
_database_code_depnum_ccdc_archive 'CCDC 2009975'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;

#==============================================================================

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H38 Fe P2'
_chemical_formula_sum            'C37 H38 Fe P2'
_chemical_formula_weight         600.46

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'
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'

_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                   9.9070(2)
_cell_length_b                   12.3781(3)
_cell_length_c                   25.5901(7)
_cell_angle_alpha                91.779(2)
_cell_angle_beta                 91.683(2)
_cell_angle_gamma                101.312(2)
_cell_volume                     3073.65(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12904
_cell_measurement_theta_min      2.302
_cell_measurement_theta_max      30.129
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0116327
_diffrn_orient_matrix_UB_12      0.0273548
_diffrn_orient_matrix_UB_13      -0.0231654
_diffrn_orient_matrix_UB_21      0.0710734
_diffrn_orient_matrix_UB_22      0.0074826
_diffrn_orient_matrix_UB_23      -0.0052429
_diffrn_orient_matrix_UB_31      -0.0123016
_diffrn_orient_matrix_UB_32      -0.0511422
_diffrn_orient_matrix_UB_33      -0.0143492

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.093
_exptl_absorpt_coefficient_mu    0.619
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92558
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_reflns_number            65673
_diffrn_reflns_av_unetI/netI     0.0955
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.358
_diffrn_reflns_theta_max         32.356
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20231
_reflns_number_gt                12908
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_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)+(0.0490P)²+0.4900P] 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         20231
_refine_ls_number_parameters     727
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1291
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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
Fe1 Fe 0.27330(3) 0.16074(3) 0.36170(2) 0.01544(8) Uani 1 1 d . . . . .
C11 C 0.4377(3) 0.41361(18) 0.33927(9) 0.0215(5) Uani 1 1 d . . . . .
H11A H 0.534682 0.446762 0.332514 0.026 Uiso 1 1 calc R U . . .
H11B H 0.377955 0.459947 0.323321 0.026 Uiso 1 1 calc R U . . .
C12 C 0.4173(2) 0.40961(18) 0.39863(9) 0.0201(5) Uani 1 1 d . . . . .
H12A H 0.405364 0.482444 0.412673 0.024 Uiso 1 1 calc R U . . .
H12B H 0.498735 0.390340 0.416631 0.024 Uiso 1 1 calc R U . . .
C101 C 0.4353(2) 0.16199(18) 0.40494(9) 0.0195(5) Uani 1 1 d . . . . .
C102 C 0.5349(2) 0.15912(19) 0.43325(9) 0.0210(5) Uani 1 1 d . . . . .
C103 C 0.6630(2) 0.1602(2) 0.46486(10) 0.0236(5) Uani 1 1 d . . . . .
C104 C 0.6321(3) 0.1453(3) 0.52230(10) 0.0353(7) Uani 1 1 d . . . . .
H10A H 0.718776 0.156678 0.543070 0.053 Uiso 1 1 calc R U . . .
H10B H 0.580006 0.070530 0.526980 0.053 Uiso 1 1 calc R U . . .
H10C H 0.577673 0.199084 0.533891 0.053 Uiso 1 1 calc R U . . .
C105 C 0.7324(3) 0.0660(3) 0.44552(12) 0.0407(7) Uani 1 1 d . . . . .
H10D H 0.819056 0.069207 0.465503 0.061 Uiso 1 1 calc R U . . .
H10E H 0.751204 0.073972 0.408303 0.061 Uiso 1 1 calc R U . . .
H10F H 0.670964 -0.005005 0.450437 0.061 Uiso 1 1 calc R U . . .
C106 C 0.7602(3) 0.2703(3) 0.45865(15) 0.0536(10) Uani 1 1 d . . . . .
H10G H 0.845725 0.272005 0.479159 0.080 Uiso 1 1 calc R U . . .
H10H H 0.716325 0.330216 0.471117 0.080 Uiso 1 1 calc R U . . .
H10I H 0.781036 0.279596 0.421665 0.080 Uiso 1 1 calc R U . . .
P11 P 0.39367(6) 0.27117(5) 0.30944(2) 0.01718(12) Uani 1 1 d . . . . .
C111 C 0.5597(2) 0.24711(19) 0.28552(9) 0.0197(5) Uani 1 1 d . . . . .
C112 C 0.6125(2) 0.1564(2) 0.30064(10) 0.0226(5) Uani 1 1 d . . . . .
H112 H 0.566080 0.108343 0.325476 0.027 Uiso 1 1 calc R U . . .
C113 C 0.7338(3) 0.1356(2) 0.27941(10) 0.0266(5) Uani 1 1 d . . . . .
H113 H 0.769546 0.073423 0.289807 0.032 Uiso 1 1 calc R U . . .
C114 C 0.8014(3) 0.2052(2) 0.24344(10) 0.0289(6) Uani 1 1 d . . . . .
H114 H 0.883317 0.190268 0.228891 0.035 Uiso 1 1 calc R U . . .
C115 C 0.7511(3) 0.2967(2) 0.22828(11) 0.0307(6) Uani 1 1 d . . . . .
H115 H 0.798382 0.344801 0.203638 0.037 Uiso 1 1 calc R U . . .
C116 C 0.6307(3) 0.3174(2) 0.24953(10) 0.0260(5) Uani 1 1 d . . . . .
H116 H 0.596162 0.380295 0.239390 0.031 Uiso 1 1 calc R U . . .
C121 C 0.3072(2) 0.28525(18) 0.24619(9) 0.0191(5) Uani 1 1 d . . . . .
C122 C 0.3240(3) 0.2174(2) 0.20349(10) 0.0271(6) Uani 1 1 d . . . . .
H122 H 0.386603 0.168659 0.206517 0.032 Uiso 1 1 calc R U . . .
C123 C 0.2511(3) 0.2196(2) 0.15664(11) 0.0329(6) Uani 1 1 d . . . . .
H123 H 0.263611 0.172050 0.128090 0.039 Uiso 1 1 calc R U . . .
C124 C 0.1603(3) 0.2905(2) 0.15121(11) 0.0293(6) Uani 1 1 d . . . . .
H124 H 0.111053 0.292593 0.118960 0.035 Uiso 1 1 calc R U . . .
C125 C 0.1420(2) 0.35844(19) 0.19326(10) 0.0235(5) Uani 1 1 d . . . . .
H125 H 0.079642 0.407366 0.189845 0.028 Uiso 1 1 calc R U . . .
C126 C 0.2140(2) 0.35568(19) 0.24044(10) 0.0215(5) Uani 1 1 d . . . . .
H126 H 0.199613 0.402212 0.269120 0.026 Uiso 1 1 calc R U . . .
P12 P 0.26225(6) 0.30414(5) 0.40954(2) 0.01636(12) Uani 1 1 d . . . . .
C131 C 0.1236(2) 0.38221(18) 0.39996(9) 0.0182(5) Uani 1 1 d . . . . .
C132 C 0.0300(2) 0.35746(19) 0.35773(10) 0.0217(5) Uani 1 1 d . . . . .
H132 H 0.037503 0.299580 0.333397 0.026 Uiso 1 1 calc R U . . .
C133 C -0.0744(3) 0.4164(2) 0.35070(10) 0.0259(5) Uani 1 1 d . . . . .
H133 H -0.137834 0.398267 0.321722 0.031 Uiso 1 1 calc R U . . .
C134 C -0.0866(3) 0.5012(2) 0.38557(11) 0.0278(6) Uani 1 1 d . . . . .
H134 H -0.158582 0.540907 0.380762 0.033 Uiso 1 1 calc R U . . .
C135 C 0.0066(3) 0.5278(2) 0.42745(10) 0.0280(6) Uani 1 1 d . . . . .
H135 H -0.000607 0.586681 0.451262 0.034 Uiso 1 1 calc R U . . .
C136 C 0.1103(3) 0.46880(19) 0.43476(10) 0.0233(5) Uani 1 1 d . . . . .
H136 H 0.173474 0.487312 0.463816 0.028 Uiso 1 1 calc R U . . .
C141 C 0.2559(2) 0.28882(18) 0.48019(9) 0.0178(4) Uani 1 1 d . . . . .
C142 C 0.1418(3) 0.2179(2) 0.49903(10) 0.0252(5) Uani 1 1 d . . . . .
H142 H 0.070541 0.182085 0.475167 0.030 Uiso 1 1 calc R U . . .
C143 C 0.1307(3) 0.1989(2) 0.55204(11) 0.0291(6) Uani 1 1 d . . . . .
H143 H 0.052525 0.150300 0.564212 0.035 Uiso 1 1 calc R U . . .
C144 C 0.2335(3) 0.2508(2) 0.58711(10) 0.0255(5) Uani 1 1 d . . . . .
H144 H 0.226960 0.237109 0.623362 0.031 Uiso 1 1 calc R U . . .
C145 C 0.3453(3) 0.3224(2) 0.56925(10) 0.0273(6) Uani 1 1 d . . . . .
H145 H 0.415261 0.359049 0.593420 0.033 Uiso 1 1 calc R U . . .
C146 C 0.3570(3) 0.3416(2) 0.51639(10) 0.0239(5) Uani 1 1 d . . . . .
H146 H 0.434942 0.391304 0.504688 0.029 Uiso 1 1 calc R U . . .
C151 C 0.1527(3) 0.02178(19) 0.39202(11) 0.0256(5) Uani 1 1 d . . . . .
H151 H 0.150086 0.005298 0.428033 0.031 Uiso 1 1 calc R U . . .
C152 C 0.2422(3) -0.01005(19) 0.35490(12) 0.0292(6) Uani 1 1 d . . . . .
H152 H 0.310212 -0.052648 0.361879 0.035 Uiso 1 1 calc R U . . .
C153 C 0.2144(3) 0.03117(19) 0.30642(11) 0.0267(6) Uani 1 1 d . . . . .
H153 H 0.260166 0.021639 0.274987 0.032 Uiso 1 1 calc R U . . .
C154 C 0.1055(2) 0.0900(2) 0.31235(10) 0.0232(5) Uani 1 1 d . . . . .
H154 H 0.065729 0.127070 0.285758 0.028 Uiso 1 1 calc R U . . .
C155 C 0.0677(2) 0.08316(19) 0.36491(10) 0.0235(5) Uani 1 1 d . . . . .
H155 H -0.003229 0.114470 0.379832 0.028 Uiso 1 1 calc R U . . .
Fe2 Fe 0.55516(3) 0.16855(2) 0.85867(2) 0.01422(7) Uani 1 1 d . . . . .
C21 C 0.5529(2) 0.42038(18) 0.89719(9) 0.0178(5) Uani 1 1 d . . . . .
H21A H 0.465082 0.405501 0.915624 0.021 Uiso 1 1 calc R U . . .
H21B H 0.607797 0.491727 0.910920 0.021 Uiso 1 1 calc R U . . .
C22 C 0.5242(2) 0.42534(18) 0.83822(9) 0.0191(5) Uani 1 1 d . . . . .
H22A H 0.604831 0.470665 0.822108 0.023 Uiso 1 1 calc R U . . .
H22B H 0.443790 0.460297 0.832002 0.023 Uiso 1 1 calc R U . . .
C201 C 0.4024(2) 0.17656(18) 0.90151(9) 0.0172(4) Uani 1 1 d . . . . .
C202 C 0.3090(2) 0.17975(18) 0.93068(9) 0.0183(5) Uani 1 1 d . . . . .
C203 C 0.1950(2) 0.17526(19) 0.96715(9) 0.0204(5) Uani 1 1 d . . . . .
C204 C 0.0598(3) 0.1204(3) 0.93859(12) 0.0362(7) Uani 1 1 d . . . . .
H20A H -0.015380 0.112449 0.963128 0.054 Uiso 1 1 calc R U . . .
H20B H 0.067922 0.047554 0.924521 0.054 Uiso 1 1 calc R U . . .
H20C H 0.040160 0.166229 0.909855 0.054 Uiso 1 1 calc R U . . .
C205 C 0.2221(3) 0.1077(2) 1.01393(10) 0.0303(6) Uani 1 1 d . . . . .
H20D H 0.146835 0.104225 1.038234 0.045 Uiso 1 1 calc R U . . .
H20E H 0.309219 0.142604 1.031830 0.045 Uiso 1 1 calc R U . . .
H20F H 0.227490 0.032877 1.001718 0.045 Uiso 1 1 calc R U . . .
C206 C 0.1841(3) 0.2915(2) 0.98679(11) 0.0332(6) Uani 1 1 d . . . . .
H20G H 0.105380 0.286840 1.009504 0.050 Uiso 1 1 calc R U . . .
H20H H 0.171141 0.336351 0.956860 0.050 Uiso 1 1 calc R U . . .
H20I H 0.268798 0.325442 1.006554 0.050 Uiso 1 1 calc R U . . .
P21 P 0.64919(6) 0.30870(5) 0.90821(2) 0.01475(12) Uani 1 1 d . . . . .
C211 C 0.6482(2) 0.29142(18) 0.97895(9) 0.0166(4) Uani 1 1 d . . . . .
C212 C 0.7101(3) 0.2096(2) 0.99865(10) 0.0322(6) Uani 1 1 d . . . . .
H212 H 0.756602 0.168820 0.975648 0.039 Uiso 1 1 calc R U . . .
C213 C 0.7057(3) 0.1857(2) 1.05130(11) 0.0382(7) Uani 1 1 d . . . . .
H213 H 0.749239 0.129301 1.063939 0.046 Uiso 1 1 calc R U . . .
C214 C 0.6382(3) 0.24388(19) 1.08534(10) 0.0239(5) Uani 1 1 d . . . . .
H214 H 0.634012 0.227321 1.121330 0.029 Uiso 1 1 calc R U . . .
C215 C 0.5775(3) 0.3258(2) 1.06643(10) 0.0270(6) Uani 1 1 d . . . . .
H215 H 0.531326 0.366574 1.089588 0.032 Uiso 1 1 calc R U . . .
C216 C 0.5825(3) 0.3500(2) 1.01384(10) 0.0242(5) Uani 1 1 d . . . . .
H216 H 0.540366 0.407436 1.001542 0.029 Uiso 1 1 calc R U . . .
C221 C 0.8286(2) 0.38039(17) 0.90075(9) 0.0160(4) Uani 1 1 d . . . . .
C222 C 0.9071(2) 0.34645(18) 0.86158(9) 0.0195(5) Uani 1 1 d . . . . .
H222 H 0.868289 0.284993 0.839097 0.023 Uiso 1 1 calc R U . . .
C223 C 1.0421(2) 0.4015(2) 0.85488(10) 0.0230(5) Uani 1 1 d . . . . .
H223 H 1.095019 0.377054 0.828235 0.028 Uiso 1 1 calc R U . . .
C224 C 1.0988(2) 0.49198(19) 0.88717(10) 0.0221(5) Uani 1 1 d . . . . .
H224 H 1.190202 0.530331 0.882250 0.027 Uiso 1 1 calc R U . . .
C225 C 1.0225(2) 0.52652(19) 0.92660(9) 0.0209(5) Uani 1 1 d . . . . .
H225 H 1.061803 0.588141 0.948896 0.025 Uiso 1 1 calc R U . . .
C226 C 0.8883(2) 0.47110(18) 0.93358(9) 0.0192(5) Uani 1 1 d . . . . .
H226 H 0.836544 0.494877 0.960823 0.023 Uiso 1 1 calc R U . . .
P22 P 0.48919(6) 0.28363(5) 0.80764(2) 0.01503(12) Uani 1 1 d . . . . .
C231 C 0.5759(2) 0.29818(18) 0.74497(9) 0.0165(4) Uani 1 1 d . . . . .
C232 C 0.7083(2) 0.36010(19) 0.74192(10) 0.0209(5) Uani 1 1 d . . . . .
H232 H 0.752397 0.400152 0.772044 0.025 Uiso 1 1 calc R U . . .
C233 C 0.7769(3) 0.3640(2) 0.69512(10) 0.0245(5) Uani 1 1 d . . . . .
H233 H 0.866768 0.407763 0.693375 0.029 Uiso 1 1 calc R U . . .
C234 C 0.7153(3) 0.3046(2) 0.65115(10) 0.0265(6) Uani 1 1 d . . . . .
H234 H 0.762315 0.307660 0.619248 0.032 Uiso 1 1 calc R U . . .
C235 C 0.5849(3) 0.2407(2) 0.65393(10) 0.0252(5) Uani 1 1 d . . . . .
H235 H 0.542764 0.198427 0.624082 0.030 Uiso 1 1 calc R U . . .
C236 C 0.5153(2) 0.23830(19) 0.70031(9) 0.0212(5) Uani 1 1 d . . . . .
H236 H 0.424989 0.195183 0.701672 0.025 Uiso 1 1 calc R U . . .
C241 C 0.3099(2) 0.26105(18) 0.78301(9) 0.0173(4) Uani 1 1 d . . . . .
C242 C 0.2171(2) 0.16413(19) 0.79448(9) 0.0198(5) Uani 1 1 d . . . . .
H242 H 0.244622 0.113955 0.818013 0.024 Uiso 1 1 calc R U . . .
C243 C 0.0854(3) 0.1415(2) 0.77148(10) 0.0253(5) Uani 1 1 d . . . . .
H243 H 0.023282 0.075803 0.779412 0.030 Uiso 1 1 calc R U . . .
C244 C 0.0438(3) 0.2137(2) 0.73716(10) 0.0259(5) Uani 1 1 d . . . . .
H244 H -0.045791 0.196998 0.721043 0.031 Uiso 1 1 calc R U . . .
C245 C 0.1335(2) 0.3105(2) 0.72641(10) 0.0244(5) Uani 1 1 d . . . . .
H245 H 0.104728 0.360933 0.703373 0.029 Uiso 1 1 calc R U . . .
C246 C 0.2657(2) 0.3340(2) 0.74924(9) 0.0209(5) Uani 1 1 d . . . . .
H246 H 0.326435 0.400645 0.741680 0.025 Uiso 1 1 calc R U . . .
C251 C 0.5844(2) 0.01685(18) 0.88555(10) 0.0211(5) Uani 1 1 d . . . . .
H251 H 0.570846 -0.007348 0.920220 0.025 Uiso 1 1 calc R U . . .
C252 C 0.7083(2) 0.07597(19) 0.86593(10) 0.0222(5) Uani 1 1 d . . . . .
H252 H 0.792816 0.098834 0.885394 0.027 Uiso 1 1 calc R U . . .
C253 C 0.6855(2) 0.09542(19) 0.81242(10) 0.0216(5) Uani 1 1 d . . . . .
H253 H 0.751357 0.133118 0.789657 0.026 Uiso 1 1 calc R U . . .
C254 C 0.5453(2) 0.04786(18) 0.79913(10) 0.0209(5) Uani 1 1 d . . . . .
H254 H 0.501052 0.048268 0.765721 0.025 Uiso 1 1 calc R U . . .
C255 C 0.4840(2) 0.00041(18) 0.84377(10) 0.0201(5) Uani 1 1 d . . . . .
H255 H 0.390854 -0.036589 0.845781 0.024 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
Fe1 C101 1.920(2) . ?
Fe1 C152 2.077(2) . ?
Fe1 C151 2.078(2) . ?
Fe1 C155 2.080(2) . ?
Fe1 C153 2.087(2) . ?
Fe1 C154 2.089(2) . ?
Fe1 P12 2.1472(7) . ?
Fe1 P11 2.1557(7) . ?
C11 C12 1.539(3) . ?
C11 P11 1.865(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 P12 1.845(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C101 C102 1.213(3) . ?
C102 C103 1.483(3) . ?
C103 C104 1.520(4) . ?
C103 C106 1.523(4) . ?
C103 C105 1.540(4) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
P11 C121 1.838(2) . ?
P11 C111 1.847(2) . ?
C111 C112 1.389(3) . ?
C111 C116 1.395(3) . ?
C112 C113 1.399(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.377(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.386(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.391(4) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.391(3) . ?
C121 C126 1.397(3) . ?
C122 C123 1.385(4) . ?
C122 H122 0.9500 . ?
C123 C124 1.382(4) . ?
C123 H123 0.9500 . ?
C124 C125 1.383(4) . ?
C124 H124 0.9500 . ?
C125 C126 1.389(3) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
P12 C141 1.825(2) . ?
P12 C131 1.843(2) . ?
C131 C132 1.390(3) . ?
C131 C136 1.401(3) . ?
C132 C133 1.387(3) . ?
C132 H132 0.9500 . ?
C133 C134 1.382(4) . ?
C133 H133 0.9500 . ?
C134 C135 1.382(4) . ?
C134 H134 0.9500 . ?
C135 C136 1.385(3) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C146 1.393(3) . ?
C141 C142 1.397(3) . ?
C142 C143 1.388(4) . ?
C142 H142 0.9500 . ?
C143 C144 1.381(4) . ?
C143 H143 0.9500 . ?
C144 C145 1.375(4) . ?
C144 H144 0.9500 . ?
C145 C146 1.385(3) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C151 C152 1.417(4) . ?
C151 C155 1.421(4) . ?
C151 H151 0.9500 . ?
C152 C153 1.396(4) . ?
C152 H152 0.9500 . ?
C153 C154 1.425(3) . ?
C153 H153 0.9500 . ?
C154 C155 1.408(3) . ?
C154 H154 0.9500 . ?
C155 H155 0.9500 . ?
Fe2 C201 1.911(2) . ?
Fe2 C252 2.081(2) . ?
Fe2 C255 2.082(2) . ?
Fe2 C254 2.087(2) . ?
Fe2 C251 2.089(2) . ?
Fe2 C253 2.090(2) . ?
Fe2 P22 2.1431(7) . ?
Fe2 P21 2.1551(6) . ?
C21 C22 1.533(3) . ?
C21 P21 1.851(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 P22 1.863(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C201 C202 1.212(3) . ?
C202 C203 1.480(3) . ?
C203 C205 1.529(3) . ?
C203 C204 1.531(3) . ?
C203 C206 1.534(3) . ?
C204 H20A 0.9800 . ?
C204 H20B 0.9800 . ?
C204 H20C 0.9800 . ?
C205 H20D 0.9800 . ?
C205 H20E 0.9800 . ?
C205 H20F 0.9800 . ?
C206 H20G 0.9800 . ?
C206 H20H 0.9800 . ?
C206 H20I 0.9800 . ?
P21 C211 1.829(2) . ?
P21 C221 1.842(2) . ?
C211 C212 1.383(3) . ?
C211 C216 1.387(3) . ?
C212 C213 1.388(4) . ?
C212 H212 0.9500 . ?
C213 C214 1.381(4) . ?
C213 H213 0.9500 . ?
C214 C215 1.371(3) . ?
C214 H214 0.9500 . ?
C215 C216 1.388(3) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C222 1.391(3) . ?
C221 C226 1.403(3) . ?
C222 C223 1.395(3) . ?
C222 H222 0.9500 . ?
C223 C224 1.386(3) . ?
C223 H223 0.9500 . ?
C224 C225 1.385(3) . ?
C224 H224 0.9500 . ?
C225 C226 1.391(3) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
P22 C241 1.833(2) . ?
P22 C231 1.838(2) . ?
C231 C232 1.389(3) . ?
C231 C236 1.396(3) . ?
C232 C233 1.392(3) . ?
C232 H232 0.9500 . ?
C233 C234 1.383(4) . ?
C233 H233 0.9500 . ?
C234 C235 1.381(4) . ?
C234 H234 0.9500 . ?
C235 C236 1.388(3) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C241 C246 1.391(3) . ?
C241 C242 1.405(3) . ?
C242 C243 1.389(3) . ?
C242 H242 0.9500 . ?
C243 C244 1.382(4) . ?
C243 H243 0.9500 . ?
C244 C245 1.385(4) . ?
C244 H244 0.9500 . ?
C245 C246 1.391(3) . ?
C245 H245 0.9500 . ?
C246 H246 0.9500 . ?
C251 C252 1.415(3) . ?
C251 C255 1.421(3) . ?
C251 H251 0.9500 . ?
C252 C253 1.417(3) . ?
C252 H252 0.9500 . ?
C253 C254 1.425(3) . ?
C253 H253 0.9500 . ?
C254 C255 1.401(3) . ?
C254 H254 0.9500 . ?
C255 H255 0.9500 . ?

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
C101 Fe1 C152 89.46(10) . . ?
C101 Fe1 C151 96.91(10) . . ?
C152 Fe1 C151 39.87(10) . . ?
C101 Fe1 C155 134.33(10) . . ?
C152 Fe1 C155 66.37(10) . . ?
C151 Fe1 C155 39.95(10) . . ?
C101 Fe1 C153 117.94(10) . . ?
C152 Fe1 C153 39.18(11) . . ?
C151 Fe1 C153 66.76(11) . . ?
C155 Fe1 C153 66.38(10) . . ?
C101 Fe1 C154 155.71(10) . . ?
C152 Fe1 C154 66.46(10) . . ?
C151 Fe1 C154 67.05(10) . . ?
C155 Fe1 C154 39.46(9) . . ?
C153 Fe1 C154 39.90(9) . . ?
C101 Fe1 P12 82.59(7) . . ?
C152 Fe1 P12 147.70(8) . . ?
C151 Fe1 P12 109.99(8) . . ?
C155 Fe1 P12 97.55(7) . . ?
C153 Fe1 P12 159.23(7) . . ?
C154 Fe1 P12 119.36(7) . . ?
C101 Fe1 P11 90.00(7) . . ?
C152 Fe1 P11 124.47(8) . . ?
C151 Fe1 P11 162.36(8) . . ?
C155 Fe1 P11 135.67(7) . . ?
C153 Fe1 P11 95.66(8) . . ?
C154 Fe1 P11 100.79(7) . . ?
P12 Fe1 P11 86.94(2) . . ?
C12 C11 P11 109.57(15) . . ?
C12 C11 H11A 109.8 . . ?
P11 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
P11 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C11 C12 P12 107.73(15) . . ?
C11 C12 H12A 110.2 . . ?
P12 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
P12 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C102 C101 Fe1 177.4(2) . . ?
C101 C102 C103 175.7(3) . . ?
C102 C103 C104 110.8(2) . . ?
C102 C103 C106 108.5(2) . . ?
C104 C103 C106 109.4(2) . . ?
C102 C103 C105 109.9(2) . . ?
C104 C103 C105 108.7(2) . . ?
C106 C103 C105 109.4(2) . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C103 C106 H10G 109.5 . . ?
C103 C106 H10H 109.5 . . ?
H10G C106 H10H 109.5 . . ?
C103 C106 H10I 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C121 P11 C111 98.91(11) . . ?
C121 P11 C11 105.17(11) . . ?
C111 P11 C11 103.54(11) . . ?
C121 P11 Fe1 114.92(8) . . ?
C111 P11 Fe1 121.86(8) . . ?
C11 P11 Fe1 110.56(8) . . ?
C112 C111 C116 118.9(2) . . ?
C112 C111 P11 121.06(18) . . ?
C116 C111 P11 119.94(18) . . ?
C111 C112 C113 120.2(2) . . ?
C111 C112 H112 119.9 . . ?
C113 C112 H112 119.9 . . ?
C114 C113 C112 120.1(2) . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C113 C114 C115 120.6(2) . . ?
C113 C114 H114 119.7 . . ?
C115 C114 H114 119.7 . . ?
C114 C115 C116 119.3(2) . . ?
C114 C115 H115 120.4 . . ?
C116 C115 H115 120.4 . . ?
C115 C116 C111 121.0(2) . . ?
C115 C116 H116 119.5 . . ?
C111 C116 H116 119.5 . . ?
C122 C121 C126 117.9(2) . . ?
C122 C121 P11 119.99(18) . . ?
C126 C121 P11 121.89(18) . . ?
C123 C122 C121 121.3(2) . . ?
C123 C122 H122 119.4 . . ?
C121 C122 H122 119.4 . . ?
C124 C123 C122 120.3(2) . . ?
C124 C123 H123 119.8 . . ?
C122 C123 H123 119.8 . . ?
C123 C124 C125 119.2(2) . . ?
C123 C124 H124 120.4 . . ?
C125 C124 H124 120.4 . . ?
C124 C125 C126 120.5(2) . . ?
C124 C125 H125 119.7 . . ?
C126 C125 H125 119.7 . . ?
C125 C126 C121 120.7(2) . . ?
C125 C126 H126 119.6 . . ?
C121 C126 H126 119.6 . . ?
C141 P12 C131 99.62(10) . . ?
C141 P12 C12 106.07(11) . . ?
C131 P12 C12 101.91(11) . . ?
C141 P12 Fe1 117.62(8) . . ?
C131 P12 Fe1 121.88(8) . . ?
C12 P12 Fe1 107.79(8) . . ?
C132 C131 C136 118.1(2) . . ?
C132 C131 P12 120.93(17) . . ?
C136 C131 P12 120.97(18) . . ?
C133 C132 C131 120.7(2) . . ?
C133 C132 H132 119.6 . . ?
C131 C132 H132 119.6 . . ?
C134 C133 C132 120.5(2) . . ?
C134 C133 H133 119.8 . . ?
C132 C133 H133 119.8 . . ?
C135 C134 C133 119.6(2) . . ?
C135 C134 H134 120.2 . . ?
C133 C134 H134 120.2 . . ?
C134 C135 C136 120.1(2) . . ?
C134 C135 H135 120.0 . . ?
C136 C135 H135 120.0 . . ?
C135 C136 C131 121.0(2) . . ?
C135 C136 H136 119.5 . . ?
C131 C136 H136 119.5 . . ?
C146 C141 C142 117.9(2) . . ?
C146 C141 P12 124.79(18) . . ?
C142 C141 P12 117.30(18) . . ?
C143 C142 C141 121.1(2) . . ?
C143 C142 H142 119.5 . . ?
C141 C142 H142 119.5 . . ?
C144 C143 C142 120.0(2) . . ?
C144 C143 H143 120.0 . . ?
C142 C143 H143 120.0 . . ?
C145 C144 C143 119.6(2) . . ?
C145 C144 H144 120.2 . . ?
C143 C144 H144 120.2 . . ?
C144 C145 C146 120.7(2) . . ?
C144 C145 H145 119.7 . . ?
C146 C145 H145 119.7 . . ?
C145 C146 C141 120.7(2) . . ?
C145 C146 H146 119.6 . . ?
C141 C146 H146 119.6 . . ?
C152 C151 C155 106.6(2) . . ?
C152 C151 Fe1 70.01(14) . . ?
C155 C151 Fe1 70.09(14) . . ?
C152 C151 H151 126.7 . . ?
C155 C151 H151 126.7 . . ?
Fe1 C151 H151 124.8 . . ?
C153 C152 C151 109.1(2) . . ?
C153 C152 Fe1 70.83(14) . . ?
C151 C152 Fe1 70.12(13) . . ?
C153 C152 H152 125.4 . . ?
C151 C152 H152 125.4 . . ?
Fe1 C152 H152 125.2 . . ?
C152 C153 C154 108.0(2) . . ?
C152 C153 Fe1 69.99(14) . . ?
C154 C153 Fe1 70.09(13) . . ?
C152 C153 H153 126.0 . . ?
C154 C153 H153 126.0 . . ?
Fe1 C153 H153 125.5 . . ?
C155 C154 C153 107.3(2) . . ?
C155 C154 Fe1 69.94(13) . . ?
C153 C154 Fe1 70.00(13) . . ?
C155 C154 H154 126.4 . . ?
C153 C154 H154 126.4 . . ?
Fe1 C154 H154 125.3 . . ?
C154 C155 C151 108.9(2) . . ?
C154 C155 Fe1 70.60(13) . . ?
C151 C155 Fe1 69.95(13) . . ?
C154 C155 H155 125.5 . . ?
C151 C155 H155 125.5 . . ?
Fe1 C155 H155 125.5 . . ?
C201 Fe2 C252 130.43(10) . . ?
C201 Fe2 C255 91.21(9) . . ?
C252 Fe2 C255 66.53(9) . . ?
C201 Fe2 C254 122.14(9) . . ?
C252 Fe2 C254 66.57(9) . . ?
C255 Fe2 C254 39.26(9) . . ?
C201 Fe2 C251 95.04(10) . . ?
C252 Fe2 C251 39.67(9) . . ?
C255 Fe2 C251 39.83(9) . . ?
C254 Fe2 C251 66.54(10) . . ?
C201 Fe2 C253 157.68(9) . . ?
C252 Fe2 C253 39.72(10) . . ?
C255 Fe2 C253 66.58(9) . . ?
C254 Fe2 C253 39.88(9) . . ?
C251 Fe2 C253 66.79(10) . . ?
C201 Fe2 P22 89.26(7) . . ?
C252 Fe2 P22 140.29(7) . . ?
C255 Fe2 P22 119.22(7) . . ?
C254 Fe2 P22 93.39(7) . . ?
C251 Fe2 P22 158.53(7) . . ?
C253 Fe2 P22 103.19(7) . . ?
C201 Fe2 P21 81.45(7) . . ?
C252 Fe2 P21 98.62(7) . . ?
C255 Fe2 P21 152.83(7) . . ?
C254 Fe2 P21 156.40(7) . . ?
C251 Fe2 P21 114.45(7) . . ?
C253 Fe2 P21 117.19(7) . . ?
P22 Fe2 P21 86.98(2) . . ?
C22 C21 P21 108.29(15) . . ?
C22 C21 H21A 110.0 . . ?
P21 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
P21 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
C21 C22 P22 109.99(15) . . ?
C21 C22 H22A 109.7 . . ?
P22 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
P22 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C202 C201 Fe2 176.8(2) . . ?
C201 C202 C203 175.9(2) . . ?
C202 C203 C205 109.0(2) . . ?
C202 C203 C204 108.9(2) . . ?
C205 C203 C204 109.8(2) . . ?
C202 C203 C206 110.8(2) . . ?
C205 C203 C206 109.0(2) . . ?
C204 C203 C206 109.3(2) . . ?
C203 C204 H20A 109.5 . . ?
C203 C204 H20B 109.5 . . ?
H20A C204 H20B 109.5 . . ?
C203 C204 H20C 109.5 . . ?
H20A C204 H20C 109.5 . . ?
H20B C204 H20C 109.5 . . ?
C203 C205 H20D 109.5 . . ?
C203 C205 H20E 109.5 . . ?
H20D C205 H20E 109.5 . . ?
C203 C205 H20F 109.5 . . ?
H20D C205 H20F 109.5 . . ?
H20E C205 H20F 109.5 . . ?
C203 C206 H20G 109.5 . . ?
C203 C206 H20H 109.5 . . ?
H20G C206 H20H 109.5 . . ?
C203 C206 H20I 109.5 . . ?
H20G C206 H20I 109.5 . . ?
H20H C206 H20I 109.5 . . ?
C211 P21 C221 100.64(10) . . ?
C211 P21 C21 104.76(10) . . ?
C221 P21 C21 101.93(10) . . ?
C211 P21 Fe2 117.47(7) . . ?
C221 P21 Fe2 121.94(7) . . ?
C21 P21 Fe2 107.93(8) . . ?
C212 C211 C216 117.6(2) . . ?
C212 C211 P21 117.66(18) . . ?
C216 C211 P21 124.62(18) . . ?
C211 C212 C213 121.5(2) . . ?
C211 C212 H212 119.3 . . ?
C213 C212 H212 119.3 . . ?
C214 C213 C212 120.1(2) . . ?
C214 C213 H213 119.9 . . ?
C212 C213 H213 119.9 . . ?
C215 C214 C213 119.0(2) . . ?
C215 C214 H214 120.5 . . ?
C213 C214 H214 120.5 . . ?
C214 C215 C216 120.8(2) . . ?
C214 C215 H215 119.6 . . ?
C216 C215 H215 119.6 . . ?
C211 C216 C215 121.0(2) . . ?
C211 C216 H216 119.5 . . ?
C215 C216 H216 119.5 . . ?
C222 C221 C226 118.5(2) . . ?
C222 C221 P21 120.33(17) . . ?
C226 C221 P21 121.12(17) . . ?
C221 C222 C223 120.8(2) . . ?
C221 C222 H222 119.6 . . ?
C223 C222 H222 119.6 . . ?
C224 C223 C222 119.9(2) . . ?
C224 C223 H223 120.0 . . ?
C222 C223 H223 120.0 . . ?
C225 C224 C223 120.1(2) . . ?
C225 C224 H224 120.0 . . ?
C223 C224 H224 120.0 . . ?
C224 C225 C226 120.1(2) . . ?
C224 C225 H225 120.0 . . ?
C226 C225 H225 120.0 . . ?
C225 C226 C221 120.6(2) . . ?
C225 C226 H226 119.7 . . ?
C221 C226 H226 119.7 . . ?
C241 P22 C231 99.11(10) . . ?
C241 P22 C22 104.97(10) . . ?
C231 P22 C22 104.70(10) . . ?
C241 P22 Fe2 120.32(8) . . ?
C231 P22 Fe2 114.81(7) . . ?
C22 P22 Fe2 111.18(8) . . ?
C232 C231 C236 118.2(2) . . ?
C232 C231 P22 121.04(18) . . ?
C236 C231 P22 120.44(17) . . ?
C231 C232 C233 120.6(2) . . ?
C231 C232 H232 119.7 . . ?
C233 C232 H232 119.7 . . ?
C234 C233 C232 120.5(2) . . ?
C234 C233 H233 119.8 . . ?
C232 C233 H233 119.8 . . ?
C235 C234 C233 119.6(2) . . ?
C235 C234 H234 120.2 . . ?
C233 C234 H234 120.2 . . ?
C234 C235 C236 120.0(2) . . ?
C234 C235 H235 120.0 . . ?
C236 C235 H235 120.0 . . ?
C235 C236 C231 121.1(2) . . ?
C235 C236 H236 119.5 . . ?
C231 C236 H236 119.5 . . ?
C246 C241 C242 118.6(2) . . ?
C246 C241 P22 121.13(17) . . ?
C242 C241 P22 120.10(17) . . ?
C243 C242 C241 120.2(2) . . ?
C243 C242 H242 119.9 . . ?
C241 C242 H242 119.9 . . ?
C244 C243 C242 120.6(2) . . ?
C244 C243 H243 119.7 . . ?
C242 C243 H243 119.7 . . ?
C243 C244 C245 119.6(2) . . ?
C243 C244 H244 120.2 . . ?
C245 C244 H244 120.2 . . ?
C244 C245 C246 120.2(2) . . ?
C244 C245 H245 119.9 . . ?
C246 C245 H245 119.9 . . ?
C245 C246 C241 120.8(2) . . ?
C245 C246 H246 119.6 . . ?
C241 C246 H246 119.6 . . ?
C252 C251 C255 107.3(2) . . ?
C252 C251 Fe2 69.84(13) . . ?
C255 C251 Fe2 69.80(13) . . ?
C252 C251 H251 126.4 . . ?
C255 C251 H251 126.4 . . ?
Fe2 C251 H251 125.6 . . ?
C251 C252 C253 108.7(2) . . ?
C251 C252 Fe2 70.49(13) . . ?
C253 C252 Fe2 70.51(13) . . ?
C251 C252 H252 125.7 . . ?
C253 C252 H252 125.7 . . ?
Fe2 C252 H252 124.9 . . ?
C252 C253 C254 107.2(2) . . ?
C252 C253 Fe2 69.77(13) . . ?
C254 C253 Fe2 69.93(13) . . ?
C252 C253 H253 126.4 . . ?
C254 C253 H253 126.4 . . ?
Fe2 C253 H253 125.5 . . ?
C255 C254 C253 108.3(2) . . ?
C255 C254 Fe2 70.16(13) . . ?
C253 C254 Fe2 70.19(13) . . ?
C255 C254 H254 125.9 . . ?
C253 C254 H254 125.9 . . ?
Fe2 C254 H254 125.4 . . ?
C254 C255 C251 108.6(2) . . ?
C254 C255 Fe2 70.58(13) . . ?
C251 C255 Fe2 70.37(13) . . ?
C254 C255 H255 125.7 . . ?
C251 C255 H255 125.7 . . ?
Fe2 C255 H255 124.9 . . ?

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
P11 C11 C12 P12 -38.4(2) . . . . ?
C12 C11 P11 C121 142.07(17) . . . . ?
C12 C11 P11 C111 -114.62(17) . . . . ?
C12 C11 P11 Fe1 17.47(18) . . . . ?
C121 P11 C111 C112 -126.9(2) . . . . ?
C11 P11 C111 C112 125.1(2) . . . . ?
Fe1 P11 C111 C112 0.0(2) . . . . ?
C121 P11 C111 C116 49.7(2) . . . . ?
C11 P11 C111 C116 -58.4(2) . . . . ?
Fe1 P11 C111 C116 176.54(16) . . . . ?
C116 C111 C112 C113 -0.9(4) . . . . ?
P11 C111 C112 C113 175.75(19) . . . . ?
C111 C112 C113 C114 0.1(4) . . . . ?
C112 C113 C114 C115 0.6(4) . . . . ?
C113 C114 C115 C116 -0.4(4) . . . . ?
C114 C115 C116 C111 -0.4(4) . . . . ?
C112 C111 C116 C115 1.0(4) . . . . ?
P11 C111 C116 C115 -175.6(2) . . . . ?
C111 P11 C121 C122 39.3(2) . . . . ?
C11 P11 C121 C122 146.0(2) . . . . ?
Fe1 P11 C121 C122 -92.2(2) . . . . ?
C111 P11 C121 C126 -146.7(2) . . . . ?
C11 P11 C121 C126 -40.0(2) . . . . ?
Fe1 P11 C121 C126 81.9(2) . . . . ?
C126 C121 C122 C123 0.2(4) . . . . ?
P11 C121 C122 C123 174.5(2) . . . . ?
C121 C122 C123 C124 0.5(4) . . . . ?
C122 C123 C124 C125 -0.7(4) . . . . ?
C123 C124 C125 C126 0.1(4) . . . . ?
C124 C125 C126 C121 0.7(4) . . . . ?
C122 C121 C126 C125 -0.8(3) . . . . ?
P11 C121 C126 C125 -174.94(18) . . . . ?
C11 C12 P12 C141 172.31(16) . . . . ?
C11 C12 P12 C131 -83.89(17) . . . . ?
C11 C12 P12 Fe1 45.50(17) . . . . ?
C141 P12 C131 C132 -138.22(19) . . . . ?
C12 P12 C131 C132 113.0(2) . . . . ?
Fe1 P12 C131 C132 -7.0(2) . . . . ?
C141 P12 C131 C136 42.4(2) . . . . ?
C12 P12 C131 C136 -66.5(2) . . . . ?
Fe1 P12 C131 C136 173.60(16) . . . . ?
C136 C131 C132 C133 -0.6(3) . . . . ?
P12 C131 C132 C133 179.92(18) . . . . ?
C131 C132 C133 C134 0.3(4) . . . . ?
C132 C133 C134 C135 0.5(4) . . . . ?
C133 C134 C135 C136 -0.9(4) . . . . ?
C134 C135 C136 C131 0.5(4) . . . . ?
C132 C131 C136 C135 0.3(3) . . . . ?
P12 C131 C136 C135 179.70(18) . . . . ?
C131 P12 C141 C146 -110.3(2) . . . . ?
C12 P12 C141 C146 -4.8(2) . . . . ?
Fe1 P12 C141 C146 115.9(2) . . . . ?
C131 P12 C141 C142 70.5(2) . . . . ?
C12 P12 C141 C142 175.98(19) . . . . ?
Fe1 P12 C141 C142 -63.4(2) . . . . ?
C146 C141 C142 C143 -1.2(4) . . . . ?
P12 C141 C142 C143 178.1(2) . . . . ?
C141 C142 C143 C144 0.2(4) . . . . ?
C142 C143 C144 C145 1.0(4) . . . . ?
C143 C144 C145 C146 -1.1(4) . . . . ?
C144 C145 C146 C141 0.0(4) . . . . ?
C142 C141 C146 C145 1.2(4) . . . . ?
P12 C141 C146 C145 -178.07(19) . . . . ?
C155 C151 C152 C153 0.6(3) . . . . ?
Fe1 C151 C152 C153 -60.32(17) . . . . ?
C155 C151 C152 Fe1 60.87(16) . . . . ?
C151 C152 C153 C154 -0.2(3) . . . . ?
Fe1 C152 C153 C154 -60.04(16) . . . . ?
C151 C152 C153 Fe1 59.89(17) . . . . ?
C152 C153 C154 C155 -0.3(3) . . . . ?
Fe1 C153 C154 C155 -60.29(16) . . . . ?
C152 C153 C154 Fe1 59.98(17) . . . . ?
C153 C154 C155 C151 0.7(3) . . . . ?
Fe1 C154 C155 C151 -59.67(16) . . . . ?
C153 C154 C155 Fe1 60.33(16) . . . . ?
C152 C151 C155 C154 -0.7(3) . . . . ?
Fe1 C151 C155 C154 60.07(16) . . . . ?
C152 C151 C155 Fe1 -60.82(16) . . . . ?
P21 C21 C22 P22 36.17(19) . . . . ?
C22 C21 P21 C211 -169.15(15) . . . . ?
C22 C21 P21 C221 86.32(17) . . . . ?
C22 C21 P21 Fe2 -43.23(16) . . . . ?
C221 P21 C211 C212 -76.5(2) . . . . ?
C21 P21 C211 C212 177.98(19) . . . . ?
Fe2 P21 C211 C212 58.2(2) . . . . ?
C221 P21 C211 C216 107.6(2) . . . . ?
C21 P21 C211 C216 2.1(2) . . . . ?
Fe2 P21 C211 C216 -117.60(19) . . . . ?
C216 C211 C212 C213 0.7(4) . . . . ?
P21 C211 C212 C213 -175.5(2) . . . . ?
C211 C212 C213 C214 0.2(5) . . . . ?
C212 C213 C214 C215 -0.7(4) . . . . ?
C213 C214 C215 C216 0.4(4) . . . . ?
C212 C211 C216 C215 -1.0(4) . . . . ?
P21 C211 C216 C215 174.85(19) . . . . ?
C214 C215 C216 C211 0.5(4) . . . . ?
C211 P21 C221 C222 133.59(19) . . . . ?
C21 P21 C221 C222 -118.67(19) . . . . ?
Fe2 P21 C221 C222 1.5(2) . . . . ?
C211 P21 C221 C226 -47.5(2) . . . . ?
C21 P21 C221 C226 60.2(2) . . . . ?
Fe2 P21 C221 C226 -179.62(15) . . . . ?
C226 C221 C222 C223 -0.2(3) . . . . ?
P21 C221 C222 C223 178.68(18) . . . . ?
C221 C222 C223 C224 -0.7(4) . . . . ?
C222 C223 C224 C225 1.1(4) . . . . ?
C223 C224 C225 C226 -0.6(4) . . . . ?
C224 C225 C226 C221 -0.4(4) . . . . ?
C222 C221 C226 C225 0.8(3) . . . . ?
P21 C221 C226 C225 -178.13(18) . . . . ?
C21 C22 P22 C241 115.55(16) . . . . ?
C21 C22 P22 C231 -140.58(16) . . . . ?
C21 C22 P22 Fe2 -16.05(18) . . . . ?
C241 P22 C231 C232 152.69(19) . . . . ?
C22 P22 C231 C232 44.5(2) . . . . ?
Fe2 P22 C231 C232 -77.72(19) . . . . ?
C241 P22 C231 C236 -33.7(2) . . . . ?
C22 P22 C231 C236 -141.89(19) . . . . ?
Fe2 P22 C231 C236 95.92(19) . . . . ?
C236 C231 C232 C233 1.4(3) . . . . ?
P22 C231 C232 C233 175.23(18) . . . . ?
C231 C232 C233 C234 -1.2(4) . . . . ?
C232 C233 C234 C235 -0.2(4) . . . . ?
C233 C234 C235 C236 1.4(4) . . . . ?
C234 C235 C236 C231 -1.1(4) . . . . ?
C232 C231 C236 C235 -0.3(3) . . . . ?
P22 C231 C236 C235 -174.11(19) . . . . ?
C231 P22 C241 C246 -53.2(2) . . . . ?
C22 P22 C241 C246 54.8(2) . . . . ?
Fe2 P22 C241 C246 -179.04(16) . . . . ?
C231 P22 C241 C242 121.34(19) . . . . ?
C22 P22 C241 C242 -130.67(19) . . . . ?
Fe2 P22 C241 C242 -4.5(2) . . . . ?
C246 C241 C242 C243 1.3(3) . . . . ?
P22 C241 C242 C243 -173.33(19) . . . . ?
C241 C242 C243 C244 0.0(4) . . . . ?
C242 C243 C244 C245 -1.2(4) . . . . ?
C243 C244 C245 C246 1.2(4) . . . . ?
C244 C245 C246 C241 0.1(4) . . . . ?
C242 C241 C246 C245 -1.4(3) . . . . ?
P22 C241 C246 C245 173.23(18) . . . . ?
C255 C251 C252 C253 -0.4(3) . . . . ?
Fe2 C251 C252 C253 -60.45(16) . . . . ?
C255 C251 C252 Fe2 60.05(15) . . . . ?
C251 C252 C253 C254 0.2(3) . . . . ?
Fe2 C252 C253 C254 -60.21(16) . . . . ?
C251 C252 C253 Fe2 60.43(16) . . . . ?
C252 C253 C254 C255 0.0(3) . . . . ?
Fe2 C253 C254 C255 -60.07(16) . . . . ?
C252 C253 C254 Fe2 60.10(15) . . . . ?
C253 C254 C255 C251 -0.3(3) . . . . ?
Fe2 C254 C255 C251 -60.37(16) . . . . ?
C253 C254 C255 Fe2 60.09(16) . . . . ?
C252 C251 C255 C254 0.4(3) . . . . ?
Fe2 C251 C255 C254 60.50(16) . . . . ?
C252 C251 C255 Fe2 -60.08(16) . . . . ?

_refine_diff_density_max         0.813
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_dph1-30_3
_database_code_depnum_ccdc_archive 'CCDC 2009980'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;
_audit_creation_date             2020-06-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C40 H36 O P2 Ru'
_chemical_formula_sum            'C40 H36 O P2 Ru'
_chemical_formula_weight         695.70
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      101.6(4)
_chemical_oxdiff_formula         'C40 H36 O1 P2 Ru1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_chemical_absolute_configuration .
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.3194(2)
_cell_length_b                   17.5662(4)
_cell_length_c                   39.2393(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6423.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3055
_cell_measurement_temperature    101.6(4)
_cell_measurement_theta_max      66.2420
_cell_measurement_theta_min      4.4910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.129
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1194
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            30269
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.333
_diffrn_reflns_theta_max         67.333
_diffrn_reflns_theta_min         4.507
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  71.00   1.00   12.50    --   38.67 -57.00  90.00  110
  2  ω    -39.00  71.00   1.00   12.50    --   38.67 -57.00-180.00  110
  3  ω   -112.00  -9.00   1.00   15.00    --  -90.00 112.00 -90.00  103
  4  ω     12.00 133.00   1.00   15.00    --   96.50 -77.00-120.00  121
  5  ω     59.00 178.00   1.00   15.00    --   96.50  30.00-150.00  119
  6  ω     35.00 134.00   1.00   15.00    --   96.50 178.00   0.00   99
  7  ω     60.00 178.00   1.00   15.00    --   96.50  77.00 -60.00  118
  8  ω     10.00  84.00   1.00   15.00    --   96.50 -95.00  30.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0058076000
_diffrn_orient_matrix_UB_12      -0.0852844000
_diffrn_orient_matrix_UB_13      0.0090313000
_diffrn_orient_matrix_UB_21      0.0056578000
_diffrn_orient_matrix_UB_22      0.0200491000
_diffrn_orient_matrix_UB_23      0.0381867000
_diffrn_orient_matrix_UB_31      -0.1651608000
_diffrn_orient_matrix_UB_32      0.0037639000
_diffrn_orient_matrix_UB_33      0.0009903000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3779
_reflns_number_total             5711
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5711
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²+1.4838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0914
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C37(H37), C10(H10), C19(H19), C41(H41), C13(H13), C5(H5), C4(H4),
 C11(H11), C31(H31), C14(H14), C35(H35), C29(H29), C34(H34), C26(H26), C25(H25),
  C38(H38), C20(H20), C40(H40), C22(H22), C32(H32), C39(H39), C23(H23), C2(H2),
 C3(H3), C6(H6), C27(H27), C21(H21), C28(H28)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.40265(3) 0.65009(2) 0.40395(2) 0.01972(9) Uani 1 1 d . . . . .
P1 P 0.29438(12) 0.65865(7) 0.35256(3) 0.0210(3) Uani 1 1 d . . . . .
P2 P 0.31811(12) 0.76871(7) 0.41128(3) 0.0219(3) Uani 1 1 d . . . . .
O1 O 1.0732(3) 0.90950(19) 0.29472(9) 0.0348(8) Uani 1 1 d . . . . .
C18 C 0.4010(5) 0.6411(2) 0.31409(11) 0.0208(9) Uani 1 1 d . . . . .
C30 C 0.4252(5) 0.8395(3) 0.43445(12) 0.0233(10) Uani 1 1 d . . . . .
C36 C 0.1394(5) 0.7794(3) 0.43055(12) 0.0220(11) Uani 1 1 d . . . . .
C7 C 0.5656(5) 0.7077(3) 0.38171(12) 0.0250(11) Uani 1 1 d . . . . .
C33 C 0.5926(5) 0.9420(3) 0.47181(13) 0.0293(11) Uani 1 1 d . . . . .
H33 H 0.647965 0.976437 0.484068 0.035 Uiso 1 1 calc R U . . .
C37 C 0.0424(5) 0.7196(3) 0.42757(12) 0.0272(11) Uani 1 1 d . . . . .
H37 H 0.072912 0.673354 0.418646 0.033 Uiso 1 1 calc R U . . .
C24 C 0.1451(5) 0.5927(3) 0.34408(12) 0.0247(11) Uani 1 1 d . . . . .
C12 C 0.9637(5) 0.8698(3) 0.31021(13) 0.0251(11) Uani 1 1 d . . . . .
C10 C 0.7808(5) 0.7745(3) 0.31338(12) 0.0292(12) Uani 1 1 d . . . . .
H10 H 0.726186 0.737158 0.302657 0.035 Uiso 1 1 calc R U . . .
C19 C 0.5243(5) 0.5964(3) 0.31691(13) 0.0262(11) Uani 1 1 d . . . . .
H19 H 0.557641 0.582465 0.338362 0.031 Uiso 1 1 calc R U . . .
C41 C 0.0926(5) 0.8472(3) 0.44539(11) 0.0254(10) Uani 1 1 d . . . . .
H41 H 0.156517 0.887394 0.448140 0.030 Uiso 1 1 calc R U . . .
C13 C 0.9398(5) 0.8866(3) 0.34434(13) 0.0278(12) Uani 1 1 d . . . . .
H13 H 0.991596 0.925477 0.354750 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2904(5) 0.5577(3) 0.43356(13) 0.0300(12) Uani 1 1 d . . . . .
H5 H 0.191574 0.550283 0.433372 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3662(5) 0.6041(3) 0.45611(13) 0.0326(13) Uani 1 1 d . . . . .
H4 H 0.325722 0.633793 0.473217 0.039 Uiso 1 1 calc R U . . .
C11 C 0.8822(5) 0.8143(3) 0.29439(13) 0.0294(11) Uani 1 1 d . . . . .
H11 H 0.895048 0.803729 0.271372 0.035 Uiso 1 1 calc R U . . .
C31 C 0.4942(5) 0.8989(3) 0.41848(13) 0.0293(12) Uani 1 1 d . . . . .
H31 H 0.484707 0.905379 0.395065 0.035 Uiso 1 1 calc R U . . .
C14 C 0.8406(5) 0.8465(3) 0.36276(12) 0.0269(11) Uani 1 1 d . . . . .
H14 H 0.827489 0.857895 0.385690 0.032 Uiso 1 1 calc R U . . .
C9 C 0.7584(5) 0.7886(3) 0.34789(12) 0.0240(11) Uani 1 1 d . . . . .
C35 C 0.4417(5) 0.8311(3) 0.46950(12) 0.0271(12) Uani 1 1 d . . . . .
H35 H 0.397562 0.790519 0.480561 0.033 Uiso 1 1 calc R U . . .
C29 C 0.0029(5) 0.6089(3) 0.35222(13) 0.0323(12) Uani 1 1 d . . . . .
H29 H -0.020616 0.656034 0.361443 0.039 Uiso 1 1 calc R U . . .
C34 C 0.5236(5) 0.8825(3) 0.48823(13) 0.0319(12) Uani 1 1 d . . . . .
H34 H 0.531970 0.876973 0.511717 0.038 Uiso 1 1 calc R U . . .
C26 C 0.0689(5) 0.4688(3) 0.32479(12) 0.0324(13) Uani 1 1 d . . . . .
H26 H 0.091769 0.421568 0.315576 0.039 Uiso 1 1 calc R U . . .
C25 C 0.1766(5) 0.5213(3) 0.33022(12) 0.0270(11) Uani 1 1 d . . . . .
H25 H 0.270809 0.509147 0.324619 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6544(5) 0.7452(3) 0.36709(12) 0.0255(11) Uani 1 1 d . . . . .
C38 C -0.0996(5) 0.7281(3) 0.43773(12) 0.0273(11) Uani 1 1 d . . . . .
H38 H -0.164334 0.688349 0.434683 0.033 Uiso 1 1 calc R U . . .
C20 C 0.5973(5) 0.5726(3) 0.28817(12) 0.0284(11) Uani 1 1 d . . . . .
H20 H 0.679408 0.542973 0.290440 0.034 Uiso 1 1 calc R U . . .
C40 C -0.0486(5) 0.8552(3) 0.45608(12) 0.0287(12) Uani 1 1 d . . . . .
H40 H -0.078883 0.900767 0.465777 0.034 Uiso 1 1 calc R U . . .
C22 C 0.4282(5) 0.6381(3) 0.25296(12) 0.0306(12) Uani 1 1 d . . . . .
H22 H 0.396586 0.653028 0.231501 0.037 Uiso 1 1 calc R U . . .
C32 C 0.5778(5) 0.9492(3) 0.43708(13) 0.0310(12) Uani 1 1 d . . . . .
H32 H 0.624889 0.988604 0.425870 0.037 Uiso 1 1 calc R U . . .
C16 C 0.2151(5) 0.7543(3) 0.34630(13) 0.0253(10) Uani 1 1 d . . . . .
H16A H 0.224589 0.769350 0.322621 0.030 Uiso 1 1 calc R U . . .
H16B H 0.113756 0.753057 0.351918 0.030 Uiso 1 1 calc R U . . .
C39 C -0.1446(5) 0.7956(3) 0.45235(13) 0.0326(13) Uani 1 1 d . . . . .
H39 H -0.238977 0.800924 0.459668 0.039 Uiso 1 1 calc R U . . .
C23 C 0.3553(5) 0.6612(3) 0.28177(12) 0.0292(12) Uani 1 1 d . . . . .
H23 H 0.273456 0.691066 0.279399 0.035 Uiso 1 1 calc R U . . .
C2 C 0.5277(6) 0.5484(3) 0.42058(15) 0.0421(15) Uani 1 1 d . . . . .
H2 H 0.613200 0.534011 0.410163 0.050 Uiso 1 1 calc R U . . .
C3 C 0.5139(6) 0.5988(3) 0.44880(14) 0.0381(14) Uani 1 1 d . . . . .
H3 H 0.588058 0.623500 0.460198 0.046 Uiso 1 1 calc R U . . .
C17 C 0.2916(5) 0.8115(3) 0.36901(12) 0.0259(11) Uani 1 1 d . . . . .
H17A H 0.234636 0.857504 0.371019 0.031 Uiso 1 1 calc R U . . .
H17B H 0.383661 0.824921 0.359141 0.031 Uiso 1 1 calc R U . . .
C6 C 0.3894(6) 0.5241(3) 0.41122(13) 0.0361(13) Uani 1 1 d . . . . .
H6 H 0.367389 0.491465 0.393313 0.043 Uiso 1 1 calc R U . . .
C27 C -0.0726(6) 0.4851(3) 0.33280(13) 0.0374(14) Uani 1 1 d . . . . .
H27 H -0.144587 0.449436 0.328877 0.045 Uiso 1 1 calc R U . . .
C21 C 0.5493(5) 0.5924(3) 0.25620(13) 0.0313(12) Uani 1 1 d . . . . .
H21 H 0.597463 0.575390 0.236902 0.038 Uiso 1 1 calc R U . . .
C28 C -0.1046(6) 0.5552(3) 0.34671(12) 0.0401(14) Uani 1 1 d . . . . .
H28 H -0.198902 0.566709 0.352473 0.048 Uiso 1 1 calc R U . . .
C15 C 1.0951(6) 0.8984(3) 0.25937(13) 0.0457(14) Uani 1 1 d . . . . .
H15A H 1.009199 0.911497 0.247221 0.069 Uiso 1 1 calc R U . . .
H15B H 1.118389 0.845973 0.255170 0.069 Uiso 1 1 calc R U . . .
H15C H 1.172603 0.930110 0.251757 0.069 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
Ru1 P1 2.2599(12) . ?
Ru1 P2 2.2461(12) . ?
Ru1 C7 2.023(5) . ?
Ru1 C5 2.254(5) . ?
Ru1 C4 2.226(5) . ?
Ru1 C2 2.231(5) . ?
Ru1 C3 2.232(5) . ?
Ru1 C6 2.235(4) . ?
P1 C18 1.833(4) . ?
P1 C24 1.840(5) . ?
P1 C16 1.852(5) . ?
P2 C30 1.835(5) . ?
P2 C36 1.839(5) . ?
P2 C17 1.838(5) . ?
O1 C12 1.378(5) . ?
O1 C15 1.415(6) . ?
C18 C19 1.396(6) . ?
C18 C23 1.384(6) . ?
C30 C31 1.377(6) . ?
C30 C35 1.392(6) . ?
C36 C37 1.390(6) . ?
C36 C41 1.396(6) . ?
C7 C8 1.203(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(7) . ?
C33 C32 1.375(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.390(6) . ?
C24 C29 1.393(7) . ?
C24 C25 1.398(7) . ?
C12 C13 1.390(7) . ?
C12 C11 1.382(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(7) . ?
C10 C9 1.393(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(6) . ?
C41 H41 0.9300 . ?
C41 C40 1.388(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.396(7) . ?
C5 C6 1.403(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.410(7) . ?
C11 H11 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.385(7) . ?
C14 H14 0.9300 . ?
C14 C9 1.400(7) . ?
C9 C8 1.444(6) . ?
C35 H35 0.9300 . ?
C35 C34 1.392(7) . ?
C29 H29 0.9300 . ?
C29 C28 1.392(7) . ?
C34 H34 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.380(6) . ?
C26 C27 1.386(7) . ?
C25 H25 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.382(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(7) . ?
C40 H40 0.9300 . ?
C40 C39 1.385(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(7) . ?
C22 C21 1.390(7) . ?
C32 H32 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.521(6) . ?
C39 H39 0.9300 . ?
C23 H23 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.424(8) . ?
C2 C6 1.407(8) . ?
C3 H3 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C6 H6 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.380(8) . ?
C21 H21 0.9300 . ?
C28 H28 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

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
P2 Ru1 P1 84.03(4) . . ?
P2 Ru1 C5 116.06(14) . . ?
C7 Ru1 P1 85.24(14) . . ?
C7 Ru1 P2 81.63(13) . . ?
C7 Ru1 C5 158.63(18) . . ?
C7 Ru1 C4 133.83(19) . . ?
C7 Ru1 C2 97.74(19) . . ?
C7 Ru1 C3 101.13(19) . . ?
C7 Ru1 C6 126.31(19) . . ?
C5 Ru1 P1 107.49(13) . . ?
C4 Ru1 P1 140.92(14) . . ?
C4 Ru1 P2 99.51(14) . . ?
C4 Ru1 C5 36.29(18) . . ?
C4 Ru1 C2 61.34(19) . . ?
C4 Ru1 C3 36.86(19) . . ?
C4 Ru1 C6 60.98(18) . . ?
C2 Ru1 P1 123.20(17) . . ?
C2 Ru1 P2 152.72(17) . . ?
C2 Ru1 C5 60.99(19) . . ?
C2 Ru1 C3 37.2(2) . . ?
C2 Ru1 C6 36.7(2) . . ?
C3 Ru1 P1 159.67(16) . . ?
C3 Ru1 P2 115.86(16) . . ?
C3 Ru1 C5 61.24(19) . . ?
C3 Ru1 C6 61.7(2) . . ?
C6 Ru1 P1 98.93(14) . . ?
C6 Ru1 P2 151.99(15) . . ?
C6 Ru1 C5 36.41(18) . . ?
C18 P1 Ru1 118.77(15) . . ?
C18 P1 C24 98.9(2) . . ?
C18 P1 C16 105.0(2) . . ?
C24 P1 Ru1 117.19(15) . . ?
C24 P1 C16 104.2(2) . . ?
C16 P1 Ru1 110.91(16) . . ?
C30 P2 Ru1 120.09(15) . . ?
C30 P2 C36 102.7(2) . . ?
C30 P2 C17 104.0(2) . . ?
C36 P2 Ru1 117.71(15) . . ?
C17 P2 Ru1 108.13(15) . . ?
C17 P2 C36 102.0(2) . . ?
C12 O1 C15 118.0(4) . . ?
C19 C18 P1 118.4(3) . . ?
C23 C18 P1 123.0(4) . . ?
C23 C18 C19 118.0(4) . . ?
C31 C30 P2 122.8(4) . . ?
C31 C30 C35 118.6(4) . . ?
C35 C30 P2 118.5(4) . . ?
C37 C36 P2 118.5(4) . . ?
C37 C36 C41 118.4(4) . . ?
C41 C36 P2 122.8(4) . . ?
C8 C7 Ru1 174.8(4) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.0(5) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.0(5) . . ?
C38 C37 H37 119.5 . . ?
C29 C24 P1 123.3(4) . . ?
C29 C24 C25 118.1(4) . . ?
C25 C24 P1 118.4(3) . . ?
O1 C12 C13 115.8(4) . . ?
O1 C12 C11 124.5(4) . . ?
C11 C12 C13 119.7(4) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C9 C10 C11 122.1(5) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.7(5) . . ?
C20 C19 H19 119.7 . . ?
C36 C41 H41 119.7 . . ?
C40 C41 C36 120.6(5) . . ?
C40 C41 H41 119.7 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13 119.8 . . ?
Ru1 C5 H5 123.8 . . ?
C4 C5 Ru1 70.8(3) . . ?
C4 C5 H5 126.0 . . ?
C4 C5 C6 108.0(5) . . ?
C6 C5 Ru1 71.0(3) . . ?
C6 C5 H5 126.0 . . ?
Ru1 C4 H4 121.5 . . ?
C5 C4 Ru1 72.9(3) . . ?
C5 C4 H4 125.5 . . ?
C5 C4 C3 109.1(5) . . ?
C3 C4 Ru1 71.8(3) . . ?
C3 C4 H4 125.5 . . ?
C12 C11 C10 119.2(5) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(5) . . ?
C32 C31 H31 119.8 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C9 121.6(4) . . ?
C9 C14 H14 119.2 . . ?
C10 C9 C14 116.9(4) . . ?
C10 C9 C8 120.9(4) . . ?
C14 C9 C8 122.2(4) . . ?
C30 C35 H35 119.6 . . ?
C30 C35 C34 120.9(5) . . ?
C34 C35 H35 119.6 . . ?
C24 C29 H29 119.6 . . ?
C28 C29 C24 120.7(5) . . ?
C28 C29 H29 119.6 . . ?
C33 C34 C35 119.9(5) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.3(5) . . ?
C27 C26 H26 119.3 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(5) . . ?
C26 C25 H25 119.8 . . ?
C7 C8 C9 177.0(5) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 119.9(5) . . ?
C39 C38 H38 120.0 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(5) . . ?
C21 C20 H20 119.8 . . ?
C41 C40 H40 119.9 . . ?
C39 C40 C41 120.2(5) . . ?
C39 C40 H40 119.9 . . ?
C23 C22 H22 120.2 . . ?
C23 C22 C21 119.7(5) . . ?
C21 C22 H22 120.2 . . ?
C33 C32 C31 121.3(5) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
P1 C16 H16A 109.8 . . ?
P1 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 P1 109.6(3) . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
C38 C39 C40 119.8(5) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C18 C23 H23 119.2 . . ?
C22 C23 C18 121.6(5) . . ?
C22 C23 H23 119.2 . . ?
Ru1 C2 H2 122.4 . . ?
C3 C2 Ru1 71.5(3) . . ?
C3 C2 H2 126.0 . . ?
C6 C2 Ru1 71.8(3) . . ?
C6 C2 H2 126.0 . . ?
C6 C2 C3 108.0(5) . . ?
Ru1 C3 H3 122.4 . . ?
C4 C3 Ru1 71.3(3) . . ?
C4 C3 C2 106.7(5) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 Ru1 71.3(3) . . ?
C2 C3 H3 126.6 . . ?
P2 C17 H17A 109.9 . . ?
P2 C17 H17B 109.9 . . ?
C16 C17 P2 108.7(3) . . ?
C16 C17 H17A 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
Ru1 C6 H6 121.8 . . ?
C5 C6 Ru1 72.5(3) . . ?
C5 C6 C2 108.2(5) . . ?
C5 C6 H6 125.9 . . ?
C2 C6 Ru1 71.5(3) . . ?
C2 C6 H6 125.9 . . ?
C26 C27 H27 120.7 . . ?
C28 C27 C26 118.6(5) . . ?
C28 C27 H27 120.7 . . ?
C20 C21 C22 119.5(5) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C29 C28 H28 119.6 . . ?
C27 C28 C29 120.7(5) . . ?
C27 C28 H28 119.6 . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

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
Ru1 P1 C18 C19 24.0(4) . . . . ?
Ru1 P1 C18 C23 -165.0(3) . . . . ?
Ru1 P1 C24 C29 88.7(4) . . . . ?
Ru1 P1 C24 C25 -88.2(4) . . . . ?
Ru1 P1 C16 C17 23.4(4) . . . . ?
Ru1 P2 C30 C31 106.7(4) . . . . ?
Ru1 P2 C30 C35 -70.7(4) . . . . ?
Ru1 P2 C36 C37 -25.0(4) . . . . ?
Ru1 P2 C36 C41 160.8(3) . . . . ?
Ru1 P2 C17 C16 46.1(3) . . . . ?
Ru1 C5 C4 C3 -63.1(4) . . . . ?
Ru1 C5 C6 C2 63.0(3) . . . . ?
Ru1 C4 C3 C2 -63.0(3) . . . . ?
Ru1 C2 C3 C4 63.0(3) . . . . ?
Ru1 C2 C6 C5 -63.7(3) . . . . ?
P1 C18 C19 C20 170.9(4) . . . . ?
P1 C18 C23 C22 -170.9(4) . . . . ?
P1 C24 C29 C28 -176.8(4) . . . . ?
P1 C24 C25 C26 177.2(4) . . . . ?
P1 C16 C17 P2 -43.0(4) . . . . ?
P2 C30 C31 C32 -177.7(4) . . . . ?
P2 C30 C35 C34 179.0(4) . . . . ?
P2 C36 C37 C38 -171.7(4) . . . . ?
P2 C36 C41 C40 172.6(4) . . . . ?
O1 C12 C13 C14 -175.2(4) . . . . ?
O1 C12 C11 C10 175.7(4) . . . . ?
C18 P1 C24 C29 -142.4(4) . . . . ?
C18 P1 C24 C25 40.7(4) . . . . ?
C18 P1 C16 C17 -106.1(3) . . . . ?
C18 C19 C20 C21 -0.2(7) . . . . ?
C30 P2 C36 C37 -159.3(4) . . . . ?
C30 P2 C36 C41 26.5(4) . . . . ?
C30 P2 C17 C16 174.9(3) . . . . ?
C30 C31 C32 C33 -0.9(7) . . . . ?
C30 C35 C34 C33 -1.6(7) . . . . ?
C36 P2 C30 C31 -120.3(4) . . . . ?
C36 P2 C30 C35 62.2(4) . . . . ?
C36 P2 C17 C16 -78.6(3) . . . . ?
C36 C37 C38 C39 -2.7(7) . . . . ?
C36 C41 C40 C39 0.5(7) . . . . ?
C37 C36 C41 C40 -1.6(7) . . . . ?
C37 C38 C39 C40 1.5(7) . . . . ?
C24 P1 C18 C19 -103.9(4) . . . . ?
C24 P1 C18 C23 67.1(4) . . . . ?
C24 P1 C16 C17 150.4(3) . . . . ?
C24 C29 C28 C27 -0.5(8) . . . . ?
C12 C13 C14 C9 -1.3(7) . . . . ?
C19 C18 C23 C22 0.1(7) . . . . ?
C19 C20 C21 C22 1.4(7) . . . . ?
C41 C36 C37 C38 2.8(7) . . . . ?
C41 C40 C39 C38 -0.4(7) . . . . ?
C13 C12 C11 C10 -2.2(7) . . . . ?
C13 C14 C9 C10 -0.8(7) . . . . ?
C13 C14 C9 C8 179.3(4) . . . . ?
C5 C4 C3 Ru1 63.8(4) . . . . ?
C5 C4 C3 C2 0.9(6) . . . . ?
C4 C5 C6 Ru1 -61.5(3) . . . . ?
C4 C5 C6 C2 1.5(5) . . . . ?
C11 C12 C13 C14 2.8(7) . . . . ?
C11 C10 C9 C14 1.5(7) . . . . ?
C11 C10 C9 C8 -178.7(4) . . . . ?
C31 C30 C35 C34 1.5(7) . . . . ?
C9 C10 C11 C12 0.0(7) . . . . ?
C35 C30 C31 C32 -0.2(7) . . . . ?
C29 C24 C25 C26 0.2(7) . . . . ?
C34 C33 C32 C31 0.8(7) . . . . ?
C26 C27 C28 C29 0.8(8) . . . . ?
C25 C24 C29 C28 0.1(7) . . . . ?
C25 C26 C27 C28 -0.5(8) . . . . ?
C32 C33 C34 C35 0.4(7) . . . . ?
C16 P1 C18 C19 148.7(4) . . . . ?
C16 P1 C18 C23 -40.3(4) . . . . ?
C16 P1 C24 C29 -34.3(5) . . . . ?
C16 P1 C24 C25 148.8(4) . . . . ?
C23 C18 C19 C20 -0.5(7) . . . . ?
C23 C22 C21 C20 -1.8(7) . . . . ?
C3 C2 C6 Ru1 62.7(4) . . . . ?
C3 C2 C6 C5 -1.0(6) . . . . ?
C17 P2 C30 C31 -14.3(4) . . . . ?
C17 P2 C30 C35 168.2(4) . . . . ?
C17 P2 C36 C37 93.1(4) . . . . ?
C17 P2 C36 C41 -81.1(4) . . . . ?
C6 C5 C4 Ru1 61.7(3) . . . . ?
C6 C5 C4 C3 -1.5(6) . . . . ?
C6 C2 C3 Ru1 -62.9(3) . . . . ?
C6 C2 C3 C4 0.1(6) . . . . ?
C27 C26 C25 C24 0.1(7) . . . . ?
C21 C22 C23 C18 1.1(7) . . . . ?
C15 O1 C12 C13 -175.6(4) . . . . ?
C15 O1 C12 C11 6.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.235
_oxdiff_exptl_absorpt_empirical_full_min 0.859
####################################################################### 
# 
# 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_dph19
_database_code_depnum_ccdc_archive 'CCDC 2009977'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;

#==============================================================================

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H36 Fe O P2'
_chemical_formula_sum            'C40 H36 Fe O P2'
_chemical_formula_weight         650.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   9.4107(1)
_cell_length_b                   17.3043(3)
_cell_length_c                   39.0246(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6354.98(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5169
_cell_measurement_theta_min      2.253
_cell_measurement_theta_max      66.685
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0551489
_diffrn_orient_matrix_UB_12      -0.0154759
_diffrn_orient_matrix_UB_13      -0.0365234
_diffrn_orient_matrix_UB_21      0.0017936
_diffrn_orient_matrix_UB_22      -0.0874236
_diffrn_orient_matrix_UB_23      0.0074437
_diffrn_orient_matrix_UB_31      -0.1541272
_diffrn_orient_matrix_UB_32      -0.0065883
_diffrn_orient_matrix_UB_33      -0.0130011

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             2720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    4.996
_shelx_estimated_absorpt_T_min   0.380
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70486
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            29925
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_av_R_equivalents  0.1029
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.264
_diffrn_reflns_theta_max         67.330
_diffrn_reflns_theta_full        67.330
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5666
_reflns_number_gt                4162
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_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+6.5000P] 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         5666
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1436
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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
Fe1 Fe 0.39517(6) 0.15367(3) 0.40328(2) 0.02396(17) Uani 1 1 d . . . . .
O1 O 1.0674(3) 0.40531(17) 0.29674(8) 0.0364(7) Uani 1 1 d . . . . .
C10 C 0.5482(4) 0.2070(2) 0.38210(10) 0.0279(8) Uani 1 1 d . . . . .
C11 C 0.2139(4) 0.2553(2) 0.34633(10) 0.0300(8) Uani 1 1 d . . . . .
H11A H 0.224734 0.270103 0.321964 0.036 Uiso 1 1 calc R U . . .
H11B H 0.111201 0.254641 0.351866 0.036 Uiso 1 1 calc R U . . .
C12 C 0.2894(4) 0.3132(2) 0.36890(10) 0.0303(9) Uani 1 1 d . . . . .
H12A H 0.231835 0.360799 0.370984 0.036 Uiso 1 1 calc R U . . .
H12B H 0.382359 0.326999 0.358713 0.036 Uiso 1 1 calc R U . . .
C20 C 0.6403(4) 0.2438(2) 0.36743(10) 0.0292(8) Uani 1 1 d . . . . .
C21 C 0.7467(4) 0.2863(2) 0.34849(11) 0.0292(8) Uani 1 1 d . . . . .
C22 C 0.8289(4) 0.3432(2) 0.36422(11) 0.0289(8) Uani 1 1 d . . . . .
H22 H 0.814445 0.354884 0.387756 0.035 Uiso 1 1 calc R U . . .
C23 C 0.9316(4) 0.3830(2) 0.34582(11) 0.0304(9) Uani 1 1 d . . . . .
H23 H 0.986131 0.421868 0.356896 0.036 Uiso 1 1 calc R U . . .
C24 C 0.9560(4) 0.3669(2) 0.31158(11) 0.0307(9) Uani 1 1 d . . . . .
C25 C 0.8730(4) 0.3119(2) 0.29501(11) 0.0322(9) Uani 1 1 d . . . . .
H25 H 0.886768 0.300994 0.271380 0.039 Uiso 1 1 calc R U . . .
C26 C 0.7686(4) 0.2729(2) 0.31388(11) 0.0320(9) Uani 1 1 d . . . . .
H26 H 0.710827 0.235819 0.302552 0.038 Uiso 1 1 calc R U . . .
C27 C 1.0915(5) 0.3934(3) 0.26144(13) 0.0477(12) Uani 1 1 d . . . . .
H27A H 1.170953 0.425799 0.253873 0.072 Uiso 1 1 calc R U . . .
H27B H 1.005830 0.407225 0.248553 0.072 Uiso 1 1 calc R U . . .
H27C H 1.114476 0.338928 0.257392 0.072 Uiso 1 1 calc R U . . .
C51 C 0.5249(4) 0.0628(2) 0.41901(11) 0.0357(10) Uani 1 1 d . . . . .
H51 H 0.614814 0.050282 0.409431 0.043 Uiso 1 1 calc R U . . .
C52 C 0.3929(5) 0.0337(2) 0.40800(11) 0.0344(9) Uani 1 1 d . . . . .
H52 H 0.378686 -0.001393 0.389605 0.041 Uiso 1 1 calc R U . . .
C53 C 0.2844(4) 0.0657(2) 0.42897(11) 0.0306(9) Uani 1 1 d . . . . .
H53 H 0.185413 0.055610 0.427321 0.037 Uiso 1 1 calc R U . . .
C54 C 0.3518(4) 0.1156(2) 0.45285(10) 0.0310(9) Uani 1 1 d . . . . .
H54 H 0.304822 0.145029 0.469990 0.037 Uiso 1 1 calc R U . . .
C55 C 0.5008(4) 0.1142(2) 0.44699(11) 0.0347(9) Uani 1 1 d . . . . .
H55 H 0.570951 0.142231 0.459332 0.042 Uiso 1 1 calc R U . . .
P1 P 0.29132(10) 0.15780(5) 0.35352(2) 0.0251(2) Uani 1 1 d . . . . .
C111 C 0.3979(4) 0.1384(2) 0.31476(10) 0.0250(8) Uani 1 1 d . . . . .
C112 C 0.5208(4) 0.0938(2) 0.31738(10) 0.0284(8) Uani 1 1 d . . . . .
H112 H 0.554802 0.079238 0.339372 0.034 Uiso 1 1 calc R U . . .
C113 C 0.5935(4) 0.0704(2) 0.28857(11) 0.0323(9) Uani 1 1 d . . . . .
H113 H 0.677558 0.040417 0.290773 0.039 Uiso 1 1 calc R U . . .
C114 C 0.5441(4) 0.0907(2) 0.25637(10) 0.0328(9) Uani 1 1 d . . . . .
H114 H 0.593363 0.073983 0.236454 0.039 Uiso 1 1 calc R U . . .
C115 C 0.4225(4) 0.1355(2) 0.25324(11) 0.0323(9) Uani 1 1 d . . . . .
H115 H 0.389101 0.150336 0.231229 0.039 Uiso 1 1 calc R U . . .
C116 C 0.3505(4) 0.1584(2) 0.28221(11) 0.0311(9) Uani 1 1 d . . . . .
H116 H 0.266663 0.188515 0.279921 0.037 Uiso 1 1 calc R U . . .
C121 C 0.1431(4) 0.0915(2) 0.34456(10) 0.0299(8) Uani 1 1 d . . . . .
C122 C 0.1716(4) 0.0186(2) 0.33058(10) 0.0295(8) Uani 1 1 d . . . . .
H122 H 0.267051 0.004758 0.325540 0.035 Uiso 1 1 calc R U . . .
C123 C 0.0643(5) -0.0334(3) 0.32398(11) 0.0371(10) Uani 1 1 d . . . . .
H123 H 0.086111 -0.082041 0.314036 0.045 Uiso 1 1 calc R U . . .
C124 C -0.0758(5) -0.0151(3) 0.33178(12) 0.0424(11) Uani 1 1 d . . . . .
H124 H -0.149817 -0.051140 0.327440 0.051 Uiso 1 1 calc R U . . .
C125 C -0.1060(4) 0.0559(3) 0.34588(12) 0.0432(11) Uani 1 1 d . . . . .
H125 H -0.201573 0.068749 0.351249 0.052 Uiso 1 1 calc R U . . .
C126 C 0.0009(4) 0.1090(3) 0.35238(11) 0.0357(9) Uani 1 1 d . . . . .
H126 H -0.022107 0.157708 0.362183 0.043 Uiso 1 1 calc R U . . .
P2 P 0.31584(10) 0.26942(5) 0.41143(3) 0.0259(2) Uani 1 1 d . . . . .
C211 C 0.1401(4) 0.2824(2) 0.43100(10) 0.0291(8) Uani 1 1 d . . . . .
C212 C 0.0415(4) 0.2223(2) 0.42799(10) 0.0308(9) Uani 1 1 d . . . . .
H212 H 0.070286 0.174522 0.418227 0.037 Uiso 1 1 calc R U . . .
C213 C -0.0982(4) 0.2314(2) 0.43909(11) 0.0327(9) Uani 1 1 d . . . . .
H213 H -0.164192 0.190277 0.436626 0.039 Uiso 1 1 calc R U . . .
C214 C -0.1408(4) 0.3005(3) 0.45370(11) 0.0354(10) Uani 1 1 d . . . . .
H214 H -0.236190 0.307043 0.461082 0.042 Uiso 1 1 calc R U . . .
C215 C -0.0433(5) 0.3602(2) 0.45755(11) 0.0349(9) Uani 1 1 d . . . . .
H215 H -0.071606 0.407258 0.468081 0.042 Uiso 1 1 calc R U . . .
C216 C 0.0948(4) 0.3514(2) 0.44609(10) 0.0290(8) Uani 1 1 d . . . . .
H216 H 0.160058 0.392952 0.448516 0.035 Uiso 1 1 calc R U . . .
C221 C 0.4247(4) 0.3393(2) 0.43506(10) 0.0264(8) Uani 1 1 d . . . . .
C222 C 0.4391(4) 0.3319(2) 0.47011(11) 0.0319(9) Uani 1 1 d . . . . .
H222 H 0.391447 0.291123 0.481656 0.038 Uiso 1 1 calc R U . . .
C223 C 0.5224(4) 0.3835(2) 0.48882(11) 0.0341(9) Uani 1 1 d . . . . .
H223 H 0.530906 0.377953 0.512948 0.041 Uiso 1 1 calc R U . . .
C224 C 0.5934(4) 0.4433(2) 0.47192(12) 0.0344(9) Uani 1 1 d . . . . .
H224 H 0.649570 0.478977 0.484539 0.041 Uiso 1 1 calc R U . . .
C225 C 0.5815(4) 0.4503(2) 0.43713(12) 0.0352(9) Uani 1 1 d . . . . .
H225 H 0.631021 0.490526 0.425635 0.042 Uiso 1 1 calc R U . . .
C226 C 0.4973(4) 0.3990(2) 0.41821(11) 0.0323(9) Uani 1 1 d . . . . .
H226 H 0.489338 0.404670 0.394072 0.039 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
Fe1 C10 1.900(4) . ?
Fe1 C51 2.083(4) . ?
Fe1 C52 2.084(4) . ?
Fe1 C54 2.084(4) . ?
Fe1 C55 2.089(4) . ?
Fe1 C53 2.100(4) . ?
Fe1 P2 2.1611(11) . ?
Fe1 P1 2.1752(11) . ?
O1 C24 1.369(5) . ?
O1 C27 1.411(6) . ?
C10 C20 1.217(6) . ?
C11 C12 1.511(6) . ?
C11 P1 1.859(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 P2 1.841(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C20 C21 1.446(6) . ?
C21 C26 1.386(6) . ?
C21 C22 1.395(6) . ?
C22 C23 1.387(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(6) . ?
C25 C26 1.401(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C51 C52 1.407(6) . ?
C51 C55 1.427(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.421(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.419(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.421(6) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
P1 C121 1.840(4) . ?
P1 C111 1.846(4) . ?
C111 C116 1.390(6) . ?
C111 C112 1.394(6) . ?
C112 C113 1.377(6) . ?
C112 H112 0.9500 . ?
C113 C114 1.385(6) . ?
C113 H113 0.9500 . ?
C114 C115 1.388(6) . ?
C114 H114 0.9500 . ?
C115 C116 1.376(6) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.399(6) . ?
C121 C126 1.406(6) . ?
C122 C123 1.377(6) . ?
C122 H122 0.9500 . ?
C123 C124 1.390(7) . ?
C123 H123 0.9500 . ?
C124 C125 1.376(7) . ?
C124 H124 0.9500 . ?
C125 C126 1.386(6) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
P2 C221 1.834(4) . ?
P2 C211 1.836(4) . ?
C211 C216 1.398(6) . ?
C211 C212 1.398(6) . ?
C212 C213 1.394(6) . ?
C212 H212 0.9500 . ?
C213 C214 1.383(6) . ?
C213 H213 0.9500 . ?
C214 C215 1.391(6) . ?
C214 H214 0.9500 . ?
C215 C216 1.383(6) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C222 1.381(6) . ?
C221 C226 1.402(6) . ?
C222 C223 1.394(6) . ?
C222 H222 0.9500 . ?
C223 C224 1.398(6) . ?
C223 H223 0.9500 . ?
C224 C225 1.368(6) . ?
C224 H224 0.9500 . ?
C225 C226 1.400(6) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?

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
C10 Fe1 C51 92.92(16) . . ?
C10 Fe1 C52 122.04(17) . . ?
C51 Fe1 C52 39.48(18) . . ?
C10 Fe1 C54 134.92(17) . . ?
C51 Fe1 C54 66.58(16) . . ?
C52 Fe1 C54 66.47(16) . . ?
C10 Fe1 C55 98.82(17) . . ?
C51 Fe1 C55 40.00(18) . . ?
C52 Fe1 C55 66.88(17) . . ?
C54 Fe1 C55 39.83(17) . . ?
C10 Fe1 C53 159.45(16) . . ?
C51 Fe1 C53 66.61(16) . . ?
C52 Fe1 C53 39.70(16) . . ?
C54 Fe1 C53 39.66(16) . . ?
C55 Fe1 C53 67.02(16) . . ?
C10 Fe1 P2 82.83(12) . . ?
C51 Fe1 P2 149.18(14) . . ?
C52 Fe1 P2 155.04(13) . . ?
C54 Fe1 P2 95.11(12) . . ?
C55 Fe1 P2 110.31(13) . . ?
C53 Fe1 P2 115.48(11) . . ?
C10 Fe1 P1 86.34(12) . . ?
C51 Fe1 P1 123.44(13) . . ?
C52 Fe1 P1 96.14(12) . . ?
C54 Fe1 P1 138.67(12) . . ?
C55 Fe1 P1 162.47(13) . . ?
C53 Fe1 P1 103.12(12) . . ?
P2 Fe1 P1 86.88(4) . . ?
C24 O1 C27 117.7(3) . . ?
C20 C10 Fe1 176.1(4) . . ?
C12 C11 P1 109.2(3) . . ?
C12 C11 H11A 109.8 . . ?
P1 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
P1 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C11 C12 P2 108.5(3) . . ?
C11 C12 H12A 110.0 . . ?
P2 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
P2 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C10 C20 C21 177.3(4) . . ?
C26 C21 C22 117.7(4) . . ?
C26 C21 C20 121.0(4) . . ?
C22 C21 C20 121.3(4) . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
O1 C24 C23 116.0(4) . . ?
O1 C24 C25 124.4(4) . . ?
C23 C24 C25 119.5(4) . . ?
C24 C25 C26 118.6(4) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C21 C26 C25 122.4(4) . . ?
C21 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C52 C51 C55 108.4(4) . . ?
C52 C51 Fe1 70.3(2) . . ?
C55 C51 Fe1 70.2(2) . . ?
C52 C51 H51 125.8 . . ?
C55 C51 H51 125.8 . . ?
Fe1 C51 H51 125.3 . . ?
C51 C52 C53 108.6(4) . . ?
C51 C52 Fe1 70.2(2) . . ?
C53 C52 Fe1 70.8(2) . . ?
C51 C52 H52 125.7 . . ?
C53 C52 H52 125.7 . . ?
Fe1 C52 H52 124.9 . . ?
C54 C53 C52 107.1(4) . . ?
C54 C53 Fe1 69.6(2) . . ?
C52 C53 Fe1 69.5(2) . . ?
C54 C53 H53 126.4 . . ?
C52 C53 H53 126.4 . . ?
Fe1 C53 H53 126.0 . . ?
C53 C54 C55 109.0(4) . . ?
C53 C54 Fe1 70.8(2) . . ?
C55 C54 Fe1 70.3(2) . . ?
C53 C54 H54 125.5 . . ?
C55 C54 H54 125.5 . . ?
Fe1 C54 H54 125.1 . . ?
C54 C55 C51 106.9(4) . . ?
C54 C55 Fe1 69.9(2) . . ?
C51 C55 Fe1 69.8(2) . . ?
C54 C55 H55 126.6 . . ?
C51 C55 H55 126.6 . . ?
Fe1 C55 H55 125.3 . . ?
C121 P1 C111 98.20(18) . . ?
C121 P1 C11 103.89(18) . . ?
C111 P1 C11 104.75(18) . . ?
C121 P1 Fe1 119.32(13) . . ?
C111 P1 Fe1 118.79(12) . . ?
C11 P1 Fe1 109.92(13) . . ?
C116 C111 C112 118.1(4) . . ?
C116 C111 P1 122.0(3) . . ?
C112 C111 P1 119.4(3) . . ?
C113 C112 C111 121.0(4) . . ?
C113 C112 H112 119.5 . . ?
C111 C112 H112 119.5 . . ?
C112 C113 C114 120.0(4) . . ?
C112 C113 H113 120.0 . . ?
C114 C113 H113 120.0 . . ?
C113 C114 C115 119.9(4) . . ?
C113 C114 H114 120.1 . . ?
C115 C114 H114 120.1 . . ?
C116 C115 C114 119.6(4) . . ?
C116 C115 H115 120.2 . . ?
C114 C115 H115 120.2 . . ?
C115 C116 C111 121.4(4) . . ?
C115 C116 H116 119.3 . . ?
C111 C116 H116 119.3 . . ?
C122 C121 C126 117.5(4) . . ?
C122 C121 P1 119.4(3) . . ?
C126 C121 P1 123.1(3) . . ?
C123 C122 C121 121.3(4) . . ?
C123 C122 H122 119.3 . . ?
C121 C122 H122 119.3 . . ?
C122 C123 C124 120.4(4) . . ?
C122 C123 H123 119.8 . . ?
C124 C123 H123 119.8 . . ?
C125 C124 C123 119.1(4) . . ?
C125 C124 H124 120.4 . . ?
C123 C124 H124 120.4 . . ?
C124 C125 C126 121.1(4) . . ?
C124 C125 H125 119.5 . . ?
C126 C125 H125 119.5 . . ?
C125 C126 C121 120.5(4) . . ?
C125 C126 H126 119.7 . . ?
C121 C126 H126 119.7 . . ?
C221 P2 C211 102.32(18) . . ?
C221 P2 C12 104.92(18) . . ?
C211 P2 C12 101.73(18) . . ?
C221 P2 Fe1 119.50(13) . . ?
C211 P2 Fe1 119.07(13) . . ?
C12 P2 Fe1 107.16(13) . . ?
C216 C211 C212 118.0(4) . . ?
C216 C211 P2 123.7(3) . . ?
C212 C211 P2 118.1(3) . . ?
C213 C212 C211 121.0(4) . . ?
C213 C212 H212 119.5 . . ?
C211 C212 H212 119.5 . . ?
C214 C213 C212 120.0(4) . . ?
C214 C213 H213 120.0 . . ?
C212 C213 H213 120.0 . . ?
C213 C214 C215 119.7(4) . . ?
C213 C214 H214 120.1 . . ?
C215 C214 H214 120.1 . . ?
C216 C215 C214 120.2(4) . . ?
C216 C215 H215 119.9 . . ?
C214 C215 H215 119.9 . . ?
C215 C216 C211 121.1(4) . . ?
C215 C216 H216 119.4 . . ?
C211 C216 H216 119.4 . . ?
C222 C221 C226 119.0(4) . . ?
C222 C221 P2 119.4(3) . . ?
C226 C221 P2 121.5(3) . . ?
C221 C222 C223 121.0(4) . . ?
C221 C222 H222 119.5 . . ?
C223 C222 H222 119.5 . . ?
C222 C223 C224 119.7(4) . . ?
C222 C223 H223 120.1 . . ?
C224 C223 H223 120.1 . . ?
C225 C224 C223 119.6(4) . . ?
C225 C224 H224 120.2 . . ?
C223 C224 H224 120.2 . . ?
C224 C225 C226 120.9(4) . . ?
C224 C225 H225 119.5 . . ?
C226 C225 H225 119.5 . . ?
C225 C226 C221 119.7(4) . . ?
C225 C226 H226 120.2 . . ?
C221 C226 H226 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C11 C12 P2 -42.0(3) . . . . ?
C26 C21 C22 C23 -1.8(6) . . . . ?
C20 C21 C22 C23 179.3(4) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
C27 O1 C24 C23 -177.0(4) . . . . ?
C27 O1 C24 C25 6.0(6) . . . . ?
C22 C23 C24 O1 -175.0(3) . . . . ?
C22 C23 C24 C25 2.2(6) . . . . ?
O1 C24 C25 C26 175.5(4) . . . . ?
C23 C24 C25 C26 -1.5(6) . . . . ?
C22 C21 C26 C25 2.6(6) . . . . ?
C20 C21 C26 C25 -178.5(4) . . . . ?
C24 C25 C26 C21 -0.9(6) . . . . ?
C55 C51 C52 C53 -0.5(5) . . . . ?
Fe1 C51 C52 C53 -60.6(3) . . . . ?
C55 C51 C52 Fe1 60.1(3) . . . . ?
C51 C52 C53 C54 0.6(5) . . . . ?
Fe1 C52 C53 C54 -59.7(3) . . . . ?
C51 C52 C53 Fe1 60.3(3) . . . . ?
C52 C53 C54 C55 -0.4(4) . . . . ?
Fe1 C53 C54 C55 -60.1(3) . . . . ?
C52 C53 C54 Fe1 59.7(3) . . . . ?
C53 C54 C55 C51 0.1(4) . . . . ?
Fe1 C54 C55 C51 -60.3(3) . . . . ?
C53 C54 C55 Fe1 60.4(3) . . . . ?
C52 C51 C55 C54 0.3(5) . . . . ?
Fe1 C51 C55 C54 60.4(3) . . . . ?
C52 C51 C55 Fe1 -60.1(3) . . . . ?
C12 C11 P1 C121 151.0(3) . . . . ?
C12 C11 P1 C111 -106.5(3) . . . . ?
C12 C11 P1 Fe1 22.2(3) . . . . ?
C121 P1 C111 C116 66.4(4) . . . . ?
C11 P1 C111 C116 -40.4(4) . . . . ?
Fe1 P1 C111 C116 -163.6(3) . . . . ?
C121 P1 C111 C112 -105.3(3) . . . . ?
C11 P1 C111 C112 147.9(3) . . . . ?
Fe1 P1 C111 C112 24.8(3) . . . . ?
C116 C111 C112 C113 0.2(6) . . . . ?
P1 C111 C112 C113 172.2(3) . . . . ?
C111 C112 C113 C114 -0.6(6) . . . . ?
C112 C113 C114 C115 1.0(6) . . . . ?
C113 C114 C115 C116 -1.1(6) . . . . ?
C114 C115 C116 C111 0.8(6) . . . . ?
C112 C111 C116 C115 -0.4(6) . . . . ?
P1 C111 C116 C115 -172.1(3) . . . . ?
C111 P1 C121 C122 40.3(3) . . . . ?
C11 P1 C121 C122 147.8(3) . . . . ?
Fe1 P1 C121 C122 -89.4(3) . . . . ?
C111 P1 C121 C126 -142.3(3) . . . . ?
C11 P1 C121 C126 -34.8(4) . . . . ?
Fe1 P1 C121 C126 88.0(3) . . . . ?
C126 C121 C122 C123 1.4(6) . . . . ?
P1 C121 C122 C123 178.9(3) . . . . ?
C121 C122 C123 C124 -1.3(6) . . . . ?
C122 C123 C124 C125 0.6(6) . . . . ?
C123 C124 C125 C126 0.0(7) . . . . ?
C124 C125 C126 C121 0.2(7) . . . . ?
C122 C121 C126 C125 -0.8(6) . . . . ?
P1 C121 C126 C125 -178.3(3) . . . . ?
C11 C12 P2 C221 173.9(3) . . . . ?
C11 C12 P2 C211 -79.8(3) . . . . ?
C11 C12 P2 Fe1 45.9(3) . . . . ?
C221 P2 C211 C216 27.2(4) . . . . ?
C12 P2 C211 C216 -81.2(4) . . . . ?
Fe1 P2 C211 C216 161.4(3) . . . . ?
C221 P2 C211 C212 -158.7(3) . . . . ?
C12 P2 C211 C212 93.0(3) . . . . ?
Fe1 P2 C211 C212 -24.4(4) . . . . ?
C216 C211 C212 C213 1.2(6) . . . . ?
P2 C211 C212 C213 -173.3(3) . . . . ?
C211 C212 C213 C214 -0.7(6) . . . . ?
C212 C213 C214 C215 -0.6(6) . . . . ?
C213 C214 C215 C216 1.5(6) . . . . ?
C214 C215 C216 C211 -1.0(6) . . . . ?
C212 C211 C216 C215 -0.3(6) . . . . ?
P2 C211 C216 C215 173.8(3) . . . . ?
C211 P2 C221 C222 60.6(3) . . . . ?
C12 P2 C221 C222 166.5(3) . . . . ?
Fe1 P2 C221 C222 -73.4(3) . . . . ?
C211 P2 C221 C226 -121.3(3) . . . . ?
C12 P2 C221 C226 -15.4(4) . . . . ?
Fe1 P2 C221 C226 104.7(3) . . . . ?
C226 C221 C222 C223 1.0(6) . . . . ?
P2 C221 C222 C223 179.2(3) . . . . ?
C221 C222 C223 C224 -0.4(6) . . . . ?
C222 C223 C224 C225 -0.6(6) . . . . ?
C223 C224 C225 C226 1.0(6) . . . . ?
C224 C225 C226 C221 -0.4(6) . . . . ?
C222 C221 C226 C225 -0.6(6) . . . . ?
P2 C221 C226 C225 -178.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C122 H122 O1 0.95 2.58 3.409(5) 146.1 8_755 yes

_refine_diff_density_max         0.900
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_dph115
_database_code_depnum_ccdc_archive 'CCDC 2009974'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;

#==============================================================================

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H48 Fe P2'
_chemical_formula_sum            'C42 H48 Fe P2'
_chemical_formula_weight         670.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   8.3802(1)
_cell_length_b                   22.2533(3)
_cell_length_c                   19.4016(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.318(1)
_cell_angle_gamma                90
_cell_volume                     3618.09(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6462
_cell_measurement_theta_min      3.958
_cell_measurement_theta_max      67.075
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0484886
_diffrn_orient_matrix_UB_12      0.0666163
_diffrn_orient_matrix_UB_13      0.0050169
_diffrn_orient_matrix_UB_21      0.0285053
_diffrn_orient_matrix_UB_22      -0.0073139
_diffrn_orient_matrix_UB_23      0.0780576
_diffrn_orient_matrix_UB_31      0.1750686
_diffrn_orient_matrix_UB_32      -0.0172937
_diffrn_orient_matrix_UB_33      -0.0136673

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    4.374
_shelx_estimated_absorpt_T_min   0.568
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91468
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            15913
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.973
_diffrn_reflns_theta_max         67.338
_diffrn_reflns_theta_full        67.338
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.760
_diffrn_reflns_point_group_measured_fraction_full 0.760
_reflns_number_total             4949
_reflns_number_gt                4455
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.533
_reflns_Friedel_fraction_max     0.530
_reflns_Friedel_fraction_full    0.530

_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_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)+(0.0550P)²+3.9000P] 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.
;
_refine_ls_abs_structure_Flack   0.057(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4949
_refine_ls_number_parameters     414
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1103
_refine_ls_wR_factor_gt          0.1033
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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
Fe1 Fe 0.58634(8) 0.30860(3) 0.48257(4) 0.01798(19) Uani 1 1 d . . . . .
C1 C 0.2046(6) 0.2749(3) 0.4575(3) 0.0238(12) Uani 1 1 d . . . . .
H1A H 0.117081 0.293207 0.430243 0.029 Uiso 1 1 calc R U . . .
H1B H 0.180174 0.231750 0.464006 0.029 Uiso 1 1 calc R U . . .
C2 C 0.2179(6) 0.3058(2) 0.5272(3) 0.0213(11) Uani 1 1 d . . . . .
H2A H 0.133853 0.290928 0.558535 0.026 Uiso 1 1 calc R U . . .
H2B H 0.205141 0.349768 0.521837 0.026 Uiso 1 1 calc R U . . .
C10 C 0.4956(6) 0.3873(2) 0.4878(3) 0.0200(11) Uani 1 1 d . . . . .
C11 C 0.4481(6) 0.4385(2) 0.4913(3) 0.0246(12) Uani 1 1 d . . . . .
C12 C 0.3998(7) 0.5029(2) 0.4883(3) 0.0242(11) Uani 1 1 d . . . . .
C13 C 0.5395(8) 0.5400(3) 0.4595(4) 0.0356(14) Uani 1 1 d . . . . .
H13A H 0.507448 0.582232 0.455734 0.053 Uiso 1 1 calc R U . . .
H13B H 0.568327 0.524743 0.413876 0.053 Uiso 1 1 calc R U . . .
H13C H 0.631532 0.536657 0.490654 0.053 Uiso 1 1 calc R U . . .
C14 C 0.2538(8) 0.5103(3) 0.4413(4) 0.0387(15) Uani 1 1 d . . . . .
H14A H 0.223484 0.552761 0.439346 0.058 Uiso 1 1 calc R U . . .
H14B H 0.164916 0.486673 0.459646 0.058 Uiso 1 1 calc R U . . .
H14C H 0.279619 0.496090 0.394863 0.058 Uiso 1 1 calc R U . . .
C15 C 0.3610(8) 0.5264(3) 0.5607(3) 0.0366(14) Uani 1 1 d . . . . .
H15A H 0.335819 0.569386 0.558163 0.055 Uiso 1 1 calc R U . . .
H15B H 0.453313 0.520375 0.591128 0.055 Uiso 1 1 calc R U . . .
H15C H 0.268987 0.504560 0.579023 0.055 Uiso 1 1 calc R U . . .
C51 C 0.8021(6) 0.3528(2) 0.4537(3) 0.0219(11) Uani 1 1 d . . . . .
C52 C 0.7827(6) 0.2988(2) 0.4135(3) 0.0219(11) Uani 1 1 d . . . . .
C53 C 0.7819(6) 0.2496(2) 0.4608(3) 0.0206(11) Uani 1 1 d . . . . .
C54 C 0.7949(6) 0.2736(2) 0.5299(3) 0.0220(11) Uani 1 1 d . . . . .
C55 C 0.8053(6) 0.3370(2) 0.5248(3) 0.0219(11) Uani 1 1 d . . . . .
C151 C 0.8316(7) 0.4139(3) 0.4244(3) 0.0309(13) Uani 1 1 d . . . . .
H15D H 0.781862 0.416815 0.378726 0.046 Uiso 1 1 calc R U . . .
H15E H 0.946784 0.420623 0.420477 0.046 Uiso 1 1 calc R U . . .
H15F H 0.785564 0.444389 0.454899 0.046 Uiso 1 1 calc R U . . .
C152 C 0.7922(7) 0.2955(3) 0.3371(3) 0.0296(13) Uani 1 1 d . . . . .
H15G H 0.716340 0.324009 0.316696 0.044 Uiso 1 1 calc R U . . .
H15H H 0.766037 0.254714 0.321911 0.044 Uiso 1 1 calc R U . . .
H15I H 0.900625 0.305733 0.322478 0.044 Uiso 1 1 calc R U . . .
C153 C 0.7917(7) 0.1853(2) 0.4399(3) 0.0274(12) Uani 1 1 d . . . . .
H15J H 0.772433 0.159673 0.479997 0.041 Uiso 1 1 calc R U . . .
H15K H 0.898089 0.176975 0.421441 0.041 Uiso 1 1 calc R U . . .
H15L H 0.711056 0.177069 0.404333 0.041 Uiso 1 1 calc R U . . .
C154 C 0.8222(7) 0.2363(3) 0.5929(3) 0.0269(12) Uani 1 1 d . . . . .
H15M H 0.742602 0.204109 0.594710 0.040 Uiso 1 1 calc R U . . .
H15N H 0.812459 0.261689 0.634013 0.040 Uiso 1 1 calc R U . . .
H15O H 0.929358 0.218785 0.591484 0.040 Uiso 1 1 calc R U . . .
C155 C 0.8262(7) 0.3808(3) 0.5829(3) 0.0304(13) Uani 1 1 d . . . . .
H15P H 0.794483 0.361755 0.626299 0.046 Uiso 1 1 calc R U . . .
H15Q H 0.759291 0.416210 0.574527 0.046 Uiso 1 1 calc R U . . .
H15R H 0.938296 0.393062 0.585952 0.046 Uiso 1 1 calc R U . . .
P1 P 0.39760(15) 0.28335(6) 0.41074(7) 0.0187(3) Uani 1 1 d . . . . .
C111 C 0.3447(6) 0.3345(2) 0.3389(3) 0.0201(10) Uani 1 1 d . . . . .
C112 C 0.4331(7) 0.3859(2) 0.3261(3) 0.0246(11) Uani 1 1 d . . . . .
H112 H 0.521594 0.395530 0.354870 0.030 Uiso 1 1 calc R U . . .
C113 C 0.3929(7) 0.4233(3) 0.2716(3) 0.0287(12) Uani 1 1 d . . . . .
H113 H 0.455346 0.458071 0.262602 0.034 Uiso 1 1 calc R U . . .
C114 C 0.2611(7) 0.4103(3) 0.2300(3) 0.0296(13) Uani 1 1 d . . . . .
H114 H 0.232593 0.436358 0.193150 0.035 Uiso 1 1 calc R U . . .
C115 C 0.1720(7) 0.3590(3) 0.2425(3) 0.0278(12) Uani 1 1 d . . . . .
H115 H 0.082034 0.349821 0.214460 0.033 Uiso 1 1 calc R U . . .
C116 C 0.2147(7) 0.3212(3) 0.2961(3) 0.0252(12) Uani 1 1 d . . . . .
H116 H 0.154701 0.285657 0.303916 0.030 Uiso 1 1 calc R U . . .
C121 C 0.4100(6) 0.2119(2) 0.3615(3) 0.0214(11) Uani 1 1 d . . . . .
C122 C 0.4684(7) 0.2112(3) 0.2948(3) 0.0274(12) Uani 1 1 d . . . . .
H122 H 0.492777 0.248059 0.272557 0.033 Uiso 1 1 calc R U . . .
C123 C 0.4918(7) 0.1573(3) 0.2596(3) 0.0332(13) Uani 1 1 d . . . . .
H123 H 0.532815 0.157574 0.214048 0.040 Uiso 1 1 calc R U . . .
C124 C 0.4555(7) 0.1039(3) 0.2910(3) 0.0345(14) Uani 1 1 d . . . . .
H124 H 0.471851 0.067182 0.267192 0.041 Uiso 1 1 calc R U . . .
C125 C 0.3951(7) 0.1033(3) 0.3574(3) 0.0321(13) Uani 1 1 d . . . . .
H125 H 0.369496 0.066150 0.378790 0.039 Uiso 1 1 calc R U . . .
C126 C 0.3721(7) 0.1571(2) 0.3927(3) 0.0263(12) Uani 1 1 d . . . . .
H126 H 0.330379 0.156595 0.438124 0.032 Uiso 1 1 calc R U . . .
P2 P 0.41754(15) 0.28815(6) 0.56266(7) 0.0187(3) Uani 1 1 d . . . . .
C211 C 0.3817(6) 0.2110(2) 0.5941(3) 0.0223(11) Uani 1 1 d . . . . .
C212 C 0.4576(7) 0.1627(3) 0.5626(3) 0.0238(11) Uani 1 1 d . . . . .
H212 H 0.535671 0.170301 0.528391 0.029 Uiso 1 1 calc R U . . .
C213 C 0.4218(7) 0.1031(3) 0.5803(3) 0.0301(13) Uani 1 1 d . . . . .
H213 H 0.474375 0.070595 0.558274 0.036 Uiso 1 1 calc R U . . .
C214 C 0.3079(8) 0.0926(3) 0.6305(3) 0.0314(13) Uani 1 1 d . . . . .
H214 H 0.282254 0.052477 0.643000 0.038 Uiso 1 1 calc R U . . .
C215 C 0.2314(7) 0.1399(3) 0.6626(3) 0.0310(13) Uani 1 1 d . . . . .
H215 H 0.153586 0.132250 0.696951 0.037 Uiso 1 1 calc R U . . .
C216 C 0.2684(7) 0.1985(3) 0.6446(3) 0.0276(12) Uani 1 1 d . . . . .
H216 H 0.215606 0.230720 0.667011 0.033 Uiso 1 1 calc R U . . .
C221 C 0.4250(6) 0.3291(2) 0.6447(3) 0.0226(11) Uani 1 1 d . . . . .
C222 C 0.5160(7) 0.3082(3) 0.6995(3) 0.0262(12) Uani 1 1 d . . . . .
H222 H 0.569895 0.270888 0.695244 0.031 Uiso 1 1 calc R U . . .
C223 C 0.5306(8) 0.3401(3) 0.7602(3) 0.0333(13) Uani 1 1 d . . . . .
H223 H 0.594526 0.324926 0.796789 0.040 Uiso 1 1 calc R U . . .
C224 C 0.4517(7) 0.3943(3) 0.7675(3) 0.0309(13) Uani 1 1 d . . . . .
H224 H 0.460977 0.416510 0.809144 0.037 Uiso 1 1 calc R U . . .
C225 C 0.3594(8) 0.4161(3) 0.7137(3) 0.0317(13) Uani 1 1 d . . . . .
H225 H 0.303543 0.452935 0.718758 0.038 Uiso 1 1 calc R U . . .
C226 C 0.3478(7) 0.3842(2) 0.6524(3) 0.0257(12) Uani 1 1 d . . . . .
H226 H 0.286686 0.400129 0.615259 0.031 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
Fe1 C10 1.912(5) . ?
Fe1 C55 2.102(5) . ?
Fe1 C54 2.119(5) . ?
Fe1 C51 2.135(5) . ?
Fe1 C52 2.138(5) . ?
Fe1 C53 2.145(5) . ?
Fe1 P2 2.1557(15) . ?
Fe1 P1 2.1762(15) . ?
C1 C2 1.520(8) . ?
C1 P1 1.868(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 P2 1.847(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C10 C11 1.208(7) . ?
C11 C12 1.490(7) . ?
C12 C14 1.530(8) . ?
C12 C15 1.537(8) . ?
C12 C13 1.540(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C51 C55 1.422(8) . ?
C51 C52 1.441(8) . ?
C51 C151 1.496(7) . ?
C52 C53 1.429(7) . ?
C52 C152 1.486(8) . ?
C53 C54 1.448(8) . ?
C53 C153 1.488(7) . ?
C54 C55 1.417(8) . ?
C54 C154 1.493(7) . ?
C55 C155 1.501(8) . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C151 H15F 0.9800 . ?
C152 H15G 0.9800 . ?
C152 H15H 0.9800 . ?
C152 H15I 0.9800 . ?
C153 H15J 0.9800 . ?
C153 H15K 0.9800 . ?
C153 H15L 0.9800 . ?
C154 H15M 0.9800 . ?
C154 H15N 0.9800 . ?
C154 H15O 0.9800 . ?
C155 H15P 0.9800 . ?
C155 H15Q 0.9800 . ?
C155 H15R 0.9800 . ?
P1 C111 1.852(5) . ?
P1 C121 1.857(5) . ?
C111 C112 1.386(8) . ?
C111 C116 1.398(8) . ?
C112 C113 1.386(8) . ?
C112 H112 0.9500 . ?
C113 C114 1.396(9) . ?
C113 H113 0.9500 . ?
C114 C115 1.386(8) . ?
C114 H114 0.9500 . ?
C115 C116 1.381(8) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.387(8) . ?
C121 C126 1.399(8) . ?
C122 C123 1.394(8) . ?
C122 H122 0.9500 . ?
C123 C124 1.369(9) . ?
C123 H123 0.9500 . ?
C124 C125 1.386(9) . ?
C124 H124 0.9500 . ?
C125 C126 1.394(8) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
P2 C221 1.835(5) . ?
P2 C211 1.846(5) . ?
C211 C212 1.392(8) . ?
C211 C216 1.397(8) . ?
C212 C213 1.403(8) . ?
C212 H212 0.9500 . ?
C213 C214 1.388(9) . ?
C213 H213 0.9500 . ?
C214 C215 1.382(9) . ?
C214 H214 0.9500 . ?
C215 C216 1.385(8) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C222 1.386(8) . ?
C221 C226 1.395(8) . ?
C222 C223 1.378(8) . ?
C222 H222 0.9500 . ?
C223 C224 1.383(9) . ?
C223 H223 0.9500 . ?
C224 C225 1.383(9) . ?
C224 H224 0.9500 . ?
C225 C226 1.387(8) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?

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
C10 Fe1 C55 92.9(2) . . ?
C10 Fe1 C54 129.9(2) . . ?
C55 Fe1 C54 39.2(2) . . ?
C10 Fe1 C51 86.0(2) . . ?
C55 Fe1 C51 39.2(2) . . ?
C54 Fe1 C51 65.5(2) . . ?
C10 Fe1 C52 115.7(2) . . ?
C55 Fe1 C52 66.5(2) . . ?
C54 Fe1 C52 66.3(2) . . ?
C51 Fe1 C52 39.4(2) . . ?
C10 Fe1 C53 151.2(2) . . ?
C55 Fe1 C53 66.1(2) . . ?
C54 Fe1 C53 39.7(2) . . ?
C51 Fe1 C53 65.3(2) . . ?
C52 Fe1 C53 39.0(2) . . ?
C10 Fe1 P2 83.84(16) . . ?
C55 Fe1 P2 110.95(16) . . ?
C54 Fe1 P2 98.79(16) . . ?
C51 Fe1 P2 147.77(15) . . ?
C52 Fe1 P2 160.10(15) . . ?
C53 Fe1 P2 121.21(15) . . ?
C10 Fe1 P1 89.00(16) . . ?
C55 Fe1 P1 163.08(16) . . ?
C54 Fe1 P1 141.03(16) . . ?
C51 Fe1 P1 124.38(15) . . ?
C52 Fe1 P1 97.56(16) . . ?
C53 Fe1 P1 105.61(14) . . ?
P2 Fe1 P1 85.96(6) . . ?
C2 C1 P1 109.1(4) . . ?
C2 C1 H1A 109.9 . . ?
P1 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
P1 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C1 C2 P2 107.3(4) . . ?
C1 C2 H2A 110.3 . . ?
P2 C2 H2A 110.3 . . ?
C1 C2 H2B 110.3 . . ?
P2 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
C11 C10 Fe1 175.8(5) . . ?
C10 C11 C12 173.5(6) . . ?
C11 C12 C14 110.0(5) . . ?
C11 C12 C15 110.6(5) . . ?
C14 C12 C15 109.6(5) . . ?
C11 C12 C13 108.9(5) . . ?
C14 C12 C13 109.5(5) . . ?
C15 C12 C13 108.3(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C55 C51 C52 108.6(5) . . ?
C55 C51 C151 126.3(5) . . ?
C52 C51 C151 124.8(5) . . ?
C55 C51 Fe1 69.1(3) . . ?
C52 C51 Fe1 70.4(3) . . ?
C151 C51 Fe1 131.3(4) . . ?
C53 C52 C51 107.0(5) . . ?
C53 C52 C152 127.0(5) . . ?
C51 C52 C152 125.1(5) . . ?
C53 C52 Fe1 70.7(3) . . ?
C51 C52 Fe1 70.2(3) . . ?
C152 C52 Fe1 132.5(4) . . ?
C52 C53 C54 108.1(5) . . ?
C52 C53 C153 124.2(5) . . ?
C54 C53 C153 127.1(5) . . ?
C52 C53 Fe1 70.3(3) . . ?
C54 C53 Fe1 69.2(3) . . ?
C153 C53 Fe1 133.3(4) . . ?
C55 C54 C53 107.8(5) . . ?
C55 C54 C154 126.9(5) . . ?
C53 C54 C154 124.4(5) . . ?
C55 C54 Fe1 69.7(3) . . ?
C53 C54 Fe1 71.1(3) . . ?
C154 C54 Fe1 132.9(4) . . ?
C54 C55 C51 108.3(5) . . ?
C54 C55 C155 126.9(5) . . ?
C51 C55 C155 124.7(5) . . ?
C54 C55 Fe1 71.0(3) . . ?
C51 C55 Fe1 71.7(3) . . ?
C155 C55 Fe1 125.8(4) . . ?
C51 C151 H15D 109.5 . . ?
C51 C151 H15E 109.5 . . ?
H15D C151 H15E 109.5 . . ?
C51 C151 H15F 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
C52 C152 H15G 109.5 . . ?
C52 C152 H15H 109.5 . . ?
H15G C152 H15H 109.5 . . ?
C52 C152 H15I 109.5 . . ?
H15G C152 H15I 109.5 . . ?
H15H C152 H15I 109.5 . . ?
C53 C153 H15J 109.5 . . ?
C53 C153 H15K 109.5 . . ?
H15J C153 H15K 109.5 . . ?
C53 C153 H15L 109.5 . . ?
H15J C153 H15L 109.5 . . ?
H15K C153 H15L 109.5 . . ?
C54 C154 H15M 109.5 . . ?
C54 C154 H15N 109.5 . . ?
H15M C154 H15N 109.5 . . ?
C54 C154 H15O 109.5 . . ?
H15M C154 H15O 109.5 . . ?
H15N C154 H15O 109.5 . . ?
C55 C155 H15P 109.5 . . ?
C55 C155 H15Q 109.5 . . ?
H15P C155 H15Q 109.5 . . ?
C55 C155 H15R 109.5 . . ?
H15P C155 H15R 109.5 . . ?
H15Q C155 H15R 109.5 . . ?
C111 P1 C121 98.8(2) . . ?
C111 P1 C1 102.9(2) . . ?
C121 P1 C1 102.4(3) . . ?
C111 P1 Fe1 119.58(18) . . ?
C121 P1 Fe1 120.51(17) . . ?
C1 P1 Fe1 110.05(18) . . ?
C112 C111 C116 118.9(5) . . ?
C112 C111 P1 121.0(4) . . ?
C116 C111 P1 120.0(4) . . ?
C111 C112 C113 120.3(5) . . ?
C111 C112 H112 119.8 . . ?
C113 C112 H112 119.8 . . ?
C112 C113 C114 120.3(5) . . ?
C112 C113 H113 119.9 . . ?
C114 C113 H113 119.9 . . ?
C115 C114 C113 119.7(5) . . ?
C115 C114 H114 120.2 . . ?
C113 C114 H114 120.2 . . ?
C116 C115 C114 119.7(6) . . ?
C116 C115 H115 120.1 . . ?
C114 C115 H115 120.1 . . ?
C115 C116 C111 121.0(5) . . ?
C115 C116 H116 119.5 . . ?
C111 C116 H116 119.5 . . ?
C122 C121 C126 118.4(5) . . ?
C122 C121 P1 120.8(4) . . ?
C126 C121 P1 120.7(4) . . ?
C121 C122 C123 121.3(6) . . ?
C121 C122 H122 119.4 . . ?
C123 C122 H122 119.4 . . ?
C124 C123 C122 119.7(6) . . ?
C124 C123 H123 120.1 . . ?
C122 C123 H123 120.1 . . ?
C123 C124 C125 120.4(6) . . ?
C123 C124 H124 119.8 . . ?
C125 C124 H124 119.8 . . ?
C124 C125 C126 120.0(6) . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C125 C126 C121 120.3(5) . . ?
C125 C126 H126 119.9 . . ?
C121 C126 H126 119.9 . . ?
C221 P2 C211 100.4(2) . . ?
C221 P2 C2 104.1(3) . . ?
C211 P2 C2 99.9(2) . . ?
C221 P2 Fe1 120.08(17) . . ?
C211 P2 Fe1 122.87(18) . . ?
C2 P2 Fe1 106.45(18) . . ?
C212 C211 C216 117.8(5) . . ?
C212 C211 P2 119.8(4) . . ?
C216 C211 P2 122.0(4) . . ?
C211 C212 C213 121.6(5) . . ?
C211 C212 H212 119.2 . . ?
C213 C212 H212 119.2 . . ?
C214 C213 C212 118.7(6) . . ?
C214 C213 H213 120.7 . . ?
C212 C213 H213 120.7 . . ?
C215 C214 C213 120.7(5) . . ?
C215 C214 H214 119.7 . . ?
C213 C214 H214 119.7 . . ?
C214 C215 C216 119.8(6) . . ?
C214 C215 H215 120.1 . . ?
C216 C215 H215 120.1 . . ?
C215 C216 C211 121.3(6) . . ?
C215 C216 H216 119.3 . . ?
C211 C216 H216 119.3 . . ?
C222 C221 C226 117.7(5) . . ?
C222 C221 P2 121.0(4) . . ?
C226 C221 P2 121.1(4) . . ?
C223 C222 C221 121.9(5) . . ?
C223 C222 H222 119.0 . . ?
C221 C222 H222 119.0 . . ?
C222 C223 C224 119.8(6) . . ?
C222 C223 H223 120.1 . . ?
C224 C223 H223 120.1 . . ?
C225 C224 C223 119.6(5) . . ?
C225 C224 H224 120.2 . . ?
C223 C224 H224 120.2 . . ?
C224 C225 C226 120.3(5) . . ?
C224 C225 H225 119.8 . . ?
C226 C225 H225 119.8 . . ?
C225 C226 C221 120.7(5) . . ?
C225 C226 H226 119.6 . . ?
C221 C226 H226 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 P2 -41.2(4) . . . . ?
C55 C51 C52 C53 -2.8(6) . . . . ?
C151 C51 C52 C53 171.1(5) . . . . ?
Fe1 C51 C52 C53 -61.5(4) . . . . ?
C55 C51 C52 C152 -172.6(5) . . . . ?
C151 C51 C52 C152 1.3(9) . . . . ?
Fe1 C51 C52 C152 128.6(5) . . . . ?
C55 C51 C52 Fe1 58.7(4) . . . . ?
C151 C51 C52 Fe1 -127.3(5) . . . . ?
C51 C52 C53 C54 2.1(6) . . . . ?
C152 C52 C53 C54 171.7(5) . . . . ?
Fe1 C52 C53 C54 -59.0(4) . . . . ?
C51 C52 C53 C153 -169.3(5) . . . . ?
C152 C52 C53 C153 0.3(9) . . . . ?
Fe1 C52 C53 C153 129.5(5) . . . . ?
C51 C52 C53 Fe1 61.1(4) . . . . ?
C152 C52 C53 Fe1 -129.2(6) . . . . ?
C52 C53 C54 C55 -0.7(6) . . . . ?
C153 C53 C54 C55 170.4(5) . . . . ?
Fe1 C53 C54 C55 -60.4(4) . . . . ?
C52 C53 C54 C154 -170.6(5) . . . . ?
C153 C53 C54 C154 0.5(9) . . . . ?
Fe1 C53 C54 C154 129.7(5) . . . . ?
C52 C53 C54 Fe1 59.7(4) . . . . ?
C153 C53 C54 Fe1 -129.2(5) . . . . ?
C53 C54 C55 C51 -1.1(6) . . . . ?
C154 C54 C55 C51 168.6(5) . . . . ?
Fe1 C54 C55 C51 -62.3(4) . . . . ?
C53 C54 C55 C155 -177.7(5) . . . . ?
C154 C54 C55 C155 -8.1(9) . . . . ?
Fe1 C54 C55 C155 121.1(5) . . . . ?
C53 C54 C55 Fe1 61.2(4) . . . . ?
C154 C54 C55 Fe1 -129.1(6) . . . . ?
C52 C51 C55 C54 2.4(6) . . . . ?
C151 C51 C55 C54 -171.4(5) . . . . ?
Fe1 C51 C55 C54 61.9(4) . . . . ?
C52 C51 C55 C155 179.1(5) . . . . ?
C151 C51 C55 C155 5.3(8) . . . . ?
Fe1 C51 C55 C155 -121.4(5) . . . . ?
C52 C51 C55 Fe1 -59.5(4) . . . . ?
C151 C51 C55 Fe1 126.7(5) . . . . ?
C2 C1 P1 C111 -111.3(4) . . . . ?
C2 C1 P1 C121 146.5(4) . . . . ?
C2 C1 P1 Fe1 17.2(4) . . . . ?
C121 P1 C111 C112 -126.6(4) . . . . ?
C1 P1 C111 C112 128.5(4) . . . . ?
Fe1 P1 C111 C112 6.2(5) . . . . ?
C121 P1 C111 C116 52.8(5) . . . . ?
C1 P1 C111 C116 -52.1(5) . . . . ?
Fe1 P1 C111 C116 -174.4(4) . . . . ?
C116 C111 C112 C113 -0.1(8) . . . . ?
P1 C111 C112 C113 179.3(4) . . . . ?
C111 C112 C113 C114 1.3(8) . . . . ?
C112 C113 C114 C115 -1.2(9) . . . . ?
C113 C114 C115 C116 -0.2(9) . . . . ?
C114 C115 C116 C111 1.3(9) . . . . ?
C112 C111 C116 C115 -1.2(8) . . . . ?
P1 C111 C116 C115 179.4(4) . . . . ?
C111 P1 C121 C122 35.7(5) . . . . ?
C1 P1 C121 C122 141.1(5) . . . . ?
Fe1 P1 C121 C122 -96.4(4) . . . . ?
C111 P1 C121 C126 -149.1(4) . . . . ?
C1 P1 C121 C126 -43.7(5) . . . . ?
Fe1 P1 C121 C126 78.7(5) . . . . ?
C126 C121 C122 C123 -1.2(8) . . . . ?
P1 C121 C122 C123 174.1(4) . . . . ?
C121 C122 C123 C124 0.6(9) . . . . ?
C122 C123 C124 C125 0.2(9) . . . . ?
C123 C124 C125 C126 -0.4(9) . . . . ?
C124 C125 C126 C121 -0.2(9) . . . . ?
C122 C121 C126 C125 1.0(8) . . . . ?
P1 C121 C126 C125 -174.3(4) . . . . ?
C1 C2 P2 C221 178.2(4) . . . . ?
C1 C2 P2 C211 -78.4(4) . . . . ?
C1 C2 P2 Fe1 50.3(4) . . . . ?
C221 P2 C211 C212 -140.7(4) . . . . ?
C2 P2 C211 C212 112.8(5) . . . . ?
Fe1 P2 C211 C212 -4.3(5) . . . . ?
C221 P2 C211 C216 45.5(5) . . . . ?
C2 P2 C211 C216 -61.0(5) . . . . ?
Fe1 P2 C211 C216 -178.1(4) . . . . ?
C216 C211 C212 C213 0.5(8) . . . . ?
P2 C211 C212 C213 -173.6(4) . . . . ?
C211 C212 C213 C214 -0.2(9) . . . . ?
C212 C213 C214 C215 -0.1(9) . . . . ?
C213 C214 C215 C216 0.0(9) . . . . ?
C214 C215 C216 C211 0.3(9) . . . . ?
C212 C211 C216 C215 -0.5(8) . . . . ?
P2 C211 C216 C215 173.4(4) . . . . ?
C211 P2 C221 C222 47.7(5) . . . . ?
C2 P2 C221 C222 150.7(5) . . . . ?
Fe1 P2 C221 C222 -90.4(5) . . . . ?
C211 P2 C221 C226 -136.6(4) . . . . ?
C2 P2 C221 C226 -33.6(5) . . . . ?
Fe1 P2 C221 C226 85.3(5) . . . . ?
C226 C221 C222 C223 0.3(8) . . . . ?
P2 C221 C222 C223 176.1(5) . . . . ?
C221 C222 C223 C224 0.6(9) . . . . ?
C222 C223 C224 C225 -0.2(9) . . . . ?
C223 C224 C225 C226 -1.1(9) . . . . ?
C224 C225 C226 C221 1.9(9) . . . . ?
C222 C221 C226 C225 -1.5(8) . . . . ?
P2 C221 C226 C225 -177.4(4) . . . . ?

_refine_diff_density_max         0.454
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_dph121
_database_code_depnum_ccdc_archive 'CCDC 2009981'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;
_audit_creation_date             2020-06-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C42 H48 P2 Ru'
_chemical_formula_sum            'C42 H48 P2 Ru'
_chemical_formula_weight         715.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_chemical_absolute_configuration ad
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_diffrn_ambient_temperature      99(3)
_chemical_oxdiff_formula         'Ru1 P2 C36 H35'
_chemical_oxdiff_usercomment     'Varshini for P Low'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

_cell_length_a                   8.7348(2)
_cell_length_b                   19.3206(4)
_cell_length_c                   10.6426(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.473(2)
_cell_angle_gamma                90
_cell_volume                     1784.61(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21893
_cell_measurement_temperature    99(3)
_cell_measurement_theta_max      27.3910
_cell_measurement_theta_min      3.5710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             748
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -12 -13 0.1505
-1 27 -1 0.0144
1 -27 2 0.0557
0 -6 -14 0.1619
12 2 -4 0.0559
2 6 14 0.1685
-12 -1 5 0.0765

_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.081
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0083 -12.0864 -13.4182 0.0416 -0.2626 0.9640
-1.3003 26.9734 -1.1297 -0.1828 0.9758 -0.1197
1.1617 -26.7180 2.3530 0.1846 -0.9821 0.0378
-0.4923 -5.9314 -14.4767 0.1761 0.0249 0.9841
12.1907 1.6764 -3.5643 -0.9519 -0.1813 0.2470
2.3053 6.1777 13.9391 -0.3176 -0.0519 -0.9468
-11.9877 -1.0473 5.0037 0.9219 0.1765 -0.3448

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            55220
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.218
_diffrn_reflns_theta_min         3.155
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00  73.00   1.00    7.50    --  -11.48  77.00  30.00  121
  2  ω    -25.00  96.00   1.00    7.50    --   11.56  77.00 -60.00  121
  3  ω    -25.00  96.00   1.00    7.50    --   11.56  77.00  90.00  121
  4  ω    -25.00  96.00   1.00    7.50    --   11.56  77.00 150.00  121
  5  ω   -104.00 -35.00   1.00    7.50    --  -11.48-178.00-180.00   69
  6  ω   -104.00 -35.00   1.00    7.50    --  -11.48-178.00  60.00   69
  7  ω     -4.00  56.00   1.00    7.50    --   11.56 -99.00 120.00   60
  8  ω     -4.00  56.00   1.00    7.50    --   11.56 -99.00 -30.00   60
  9  ω    -66.00  44.00   1.00    7.50    --   11.56 -57.00-180.00  110
 10  ω     57.00 104.00   1.00    7.50    --   11.56 178.00 -30.00   47
 11  ω    -63.00  14.00   1.00    7.50    --  -11.48 112.00 153.00   77
 12  ω     -4.00  56.00   1.00    7.50    --   11.56 -99.00-180.00   60
 13  ω     57.00 104.00   1.00    7.50    --   11.56 178.00-120.00   47
 14  ω      8.00  63.00   1.00    7.50    --   11.56-112.00  61.00   55
 15  ω    -80.00  77.00   1.00    7.50    --   11.56   0.00-180.00  157
 16  ω     -4.00  56.00   1.00    7.50    --   11.56 -99.00 -90.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0780968000
_diffrn_orient_matrix_UB_12      -0.0107541000
_diffrn_orient_matrix_UB_13      -0.0050995000
_diffrn_orient_matrix_UB_21      -0.0239860000
_diffrn_orient_matrix_UB_22      0.0343936000
_diffrn_orient_matrix_UB_23      -0.0149984000
_diffrn_orient_matrix_UB_31      0.0021817000
_diffrn_orient_matrix_UB_32      -0.0070601000
_diffrn_orient_matrix_UB_33      -0.0651572000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.866
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.884
_reflns_number_gt                7175
_reflns_number_total             8148
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.163
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 
;
 Flack x determined using 2997 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.047(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         8148
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0167P)²+1.2232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0655
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C35) = Uanis(C36) = Uanis(C37) = Uanis(C33) = Uanis(C34)
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C16(H16), C10(H10), C28(H28), C14(H14), C17(H17), C25(H25),
 C24(H24), C12(H12), C30(H30), C18(H18), C29(H29), C11(H11), C20(H20), C19(H19),
  C23(H23), C13(H13), C22(H22), C32(H32), C31(H31)
3.c Idealised Me refined as rotating group:
 C340(H34A,H34B,H34C), C350(H35A,H35B,H35C), C330(H33A,H33B,H33C), C370(H37A,
 H37B,H37C), C360(H36A,H36B,H36C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C4(H4A,H4B,
 H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.57101(3) 0.50268(2) 0.24094(3) 0.01097(8) Uani 1 1 d . . . . .
P002 P 0.69350(10) 0.50845(8) 0.06688(8) 0.0123(2) Uani 1 1 d . . . . .
P003 P 0.80301(12) 0.53643(6) 0.33483(10) 0.0126(2) Uani 1 1 d . . . . .
C1 C 0.6613(5) 0.4068(2) 0.2583(4) 0.0132(9) Uani 1 1 d . . . . .
C2 C 0.7072(5) 0.3476(2) 0.2724(4) 0.0173(10) Uani 1 1 d . . . . .
C15 C 0.8738(4) 0.5089(3) 0.4973(3) 0.0155(9) Uani 1 1 d . . . . .
C26 C 0.6581(5) 0.6515(2) 0.0303(4) 0.0177(10) Uani 1 1 d . . . . .
H26 H 0.624213 0.651313 0.110103 0.021 Uiso 1 1 calc R U . . .
C34 C 0.3283(5) 0.4686(2) 0.1929(4) 0.0132(4) Uani 1 1 d . . . . .
C16 C 0.8068(5) 0.4530(2) 0.5503(4) 0.0189(10) Uani 1 1 d . . . . .
H16 H 0.721689 0.431421 0.506596 0.023 Uiso 1 1 calc R U . . .
C37 C 0.4003(5) 0.5305(2) 0.3772(4) 0.0132(4) Uani 1 1 d . . . . .
C7 C 0.9058(4) 0.4963(3) 0.1056(3) 0.0183(9) Uani 1 1 d . . . . .
H7A H 0.935530 0.452215 0.072101 0.022 Uiso 1 1 calc R U . . .
H7B H 0.959537 0.532531 0.065180 0.022 Uiso 1 1 calc R U . . .
C35 C 0.3372(5) 0.5406(2) 0.1612(4) 0.0132(4) Uani 1 1 d . . . . .
C8 C 0.9542(4) 0.4981(4) 0.2480(3) 0.0150(8) Uani 1 1 d . . . . .
H8A H 1.048039 0.525025 0.264902 0.018 Uiso 1 1 calc R U . . .
H8B H 0.975812 0.451419 0.278313 0.018 Uiso 1 1 calc R U . . .
C10 C 0.6908(6) 0.3768(3) -0.0411(4) 0.0197(10) Uani 1 1 d . . . . .
H10 H 0.768344 0.366193 0.023259 0.024 Uiso 1 1 calc R U . . .
C28 C 0.7670(5) 0.6695(2) 0.4241(4) 0.0194(10) Uani 1 1 d . . . . .
H28 H 0.705428 0.647905 0.478291 0.023 Uiso 1 1 calc R U . . .
C340 C 0.2806(5) 0.4096(2) 0.1077(4) 0.0199(10) Uani 1 1 d . . . . .
H34A H 0.276006 0.424494 0.021314 0.030 Uiso 1 1 calc R U . . .
H34B H 0.180945 0.393483 0.124405 0.030 Uiso 1 1 calc R U . . .
H34C H 0.354165 0.372743 0.122400 0.030 Uiso 1 1 calc R U . . .
C27 C 0.8447(5) 0.6291(2) 0.3427(4) 0.0157(9) Uani 1 1 d . . . . .
C3 C 0.7751(5) 0.2785(2) 0.3026(4) 0.0206(10) Uani 1 1 d . . . . .
C14 C 0.5176(5) 0.4579(2) -0.1512(4) 0.0187(10) Uani 1 1 d . . . . .
H14 H 0.479241 0.502712 -0.161474 0.022 Uiso 1 1 calc R U . . .
C36 C 0.3821(5) 0.5790(2) 0.2750(4) 0.0132(4) Uani 1 1 d . . . . .
C21 C 0.6929(5) 0.5893(3) -0.0257(4) 0.0171(10) Uani 1 1 d . . . . .
C350 C 0.2872(5) 0.5727(3) 0.0343(4) 0.0213(10) Uani 1 1 d . . . . .
H35A H 0.360777 0.607236 0.016180 0.032 Uiso 1 1 calc R U . . .
H35B H 0.187963 0.593883 0.035527 0.032 Uiso 1 1 calc R U . . .
H35C H 0.281154 0.537592 -0.029872 0.032 Uiso 1 1 calc R U . . .
C9 C 0.6350(5) 0.4436(2) -0.0538(4) 0.0161(10) Uani 1 1 d . . . . .
C17 C 0.8663(6) 0.4287(2) 0.6694(4) 0.0239(11) Uani 1 1 d . . . . .
H17 H 0.820313 0.391165 0.704949 0.029 Uiso 1 1 calc R U . . .
C25 C 0.6734(5) 0.7140(2) -0.0316(4) 0.0232(11) Uani 1 1 d . . . . .
H25 H 0.648708 0.755311 0.006132 0.028 Uiso 1 1 calc R U . . .
C330 C 0.3572(5) 0.3986(2) 0.4036(4) 0.0189(10) Uani 1 1 d . . . . .
H33A H 0.383693 0.359817 0.354017 0.028 Uiso 1 1 calc R U . . .
H33B H 0.254351 0.392852 0.425568 0.028 Uiso 1 1 calc R U . . .
H33C H 0.427911 0.401376 0.479373 0.028 Uiso 1 1 calc R U . . .
C33 C 0.3661(5) 0.4632(2) 0.3294(4) 0.0132(4) Uani 1 1 d . . . . .
C24 C 0.7252(6) 0.7145(2) -0.1490(5) 0.0265(11) Uani 1 1 d . . . . .
H24 H 0.736878 0.756271 -0.190258 0.032 Uiso 1 1 calc R U . . .
C370 C 0.4313(5) 0.5489(2) 0.5157(4) 0.0193(10) Uani 1 1 d . . . . .
H37A H 0.505147 0.517156 0.557044 0.029 Uiso 1 1 calc R U . . .
H37B H 0.337102 0.546091 0.554066 0.029 Uiso 1 1 calc R U . . .
H37C H 0.471276 0.595151 0.524139 0.029 Uiso 1 1 calc R U . . .
C12 C 0.5161(6) 0.3393(3) -0.2189(4) 0.0271(11) Uani 1 1 d . . . . .
H12 H 0.476992 0.304428 -0.273676 0.033 Uiso 1 1 calc R U . . .
C30 C 0.8735(6) 0.7731(3) 0.3462(5) 0.0299(12) Uani 1 1 d . . . . .
H30 H 0.883502 0.820978 0.347125 0.036 Uiso 1 1 calc R U . . .
C360 C 0.3818(5) 0.6563(2) 0.2855(4) 0.0205(10) Uani 1 1 d . . . . .
H36A H 0.458279 0.670538 0.352408 0.031 Uiso 1 1 calc R U . . .
H36B H 0.282144 0.671768 0.303545 0.031 Uiso 1 1 calc R U . . .
H36C H 0.404875 0.676274 0.207136 0.031 Uiso 1 1 calc R U . . .
C18 C 0.9925(5) 0.4600(3) 0.7342(4) 0.0247(11) Uani 1 1 d . . . . .
H18 H 1.032596 0.443350 0.813091 0.030 Uiso 1 1 calc R U . . .
C29 C 0.7799(6) 0.7410(3) 0.4258(5) 0.0260(13) Uani 1 1 d . . . . .
H29 H 0.726438 0.767185 0.479704 0.031 Uiso 1 1 calc R U . . .
C11 C 0.6313(6) 0.3253(2) -0.1243(4) 0.0267(11) Uani 1 1 d . . . . .
H11 H 0.670564 0.280569 -0.115309 0.032 Uiso 1 1 calc R U . . .
C20 C 1.0006(5) 0.5414(3) 0.5645(4) 0.0216(10) Uani 1 1 d . . . . .
H20 H 1.045210 0.579749 0.530490 0.026 Uiso 1 1 calc R U . . .
C19 C 1.0596(5) 0.5161(3) 0.6821(4) 0.0279(15) Uani 1 1 d . . . . .
H19 H 1.145145 0.537247 0.726095 0.033 Uiso 1 1 calc R U . . .
C23 C 0.7601(6) 0.6528(3) -0.2058(5) 0.0290(12) Uani 1 1 d . . . . .
H23 H 0.794266 0.653333 -0.285452 0.035 Uiso 1 1 calc R U . . .
C6 C 0.7213(9) 0.2514(4) 0.4237(7) 0.064(3) Uani 1 1 d . . . . .
H6A H 0.744056 0.284825 0.489839 0.096 Uiso 1 1 calc R U . . .
H6B H 0.773463 0.208786 0.447091 0.096 Uiso 1 1 calc R U . . .
H6C H 0.612163 0.243360 0.410833 0.096 Uiso 1 1 calc R U . . .
C13 C 0.4581(5) 0.4061(3) -0.2322(4) 0.0243(11) Uani 1 1 d . . . . .
H13 H 0.379117 0.416109 -0.295744 0.029 Uiso 1 1 calc R U . . .
C22 C 0.7445(6) 0.5908(2) -0.1449(4) 0.0233(11) Uani 1 1 d . . . . .
H22 H 0.768603 0.549592 -0.183539 0.028 Uiso 1 1 calc R U . . .
C32 C 0.9378(5) 0.6622(2) 0.2644(4) 0.0225(10) Uani 1 1 d . . . . .
H32 H 0.991775 0.636314 0.210310 0.027 Uiso 1 1 calc R U . . .
C31 C 0.9511(6) 0.7342(3) 0.2661(5) 0.0285(13) Uani 1 1 d . . . . .
H31 H 1.013094 0.755956 0.212555 0.034 Uiso 1 1 calc R U . . .
C5 C 0.9509(7) 0.2861(3) 0.3223(7) 0.0481(18) Uani 1 1 d . . . . .
H5A H 0.985968 0.305699 0.247743 0.072 Uiso 1 1 calc R U . . .
H5B H 0.997166 0.241407 0.338175 0.072 Uiso 1 1 calc R U . . .
H5C H 0.979508 0.315886 0.393187 0.072 Uiso 1 1 calc R U . . .
C4 C 0.7352(9) 0.2272(3) 0.1948(6) 0.062(2) Uani 1 1 d . . . . .
H4A H 0.625447 0.221540 0.180299 0.093 Uiso 1 1 calc R U . . .
H4B H 0.782456 0.183313 0.216891 0.093 Uiso 1 1 calc R U . . .
H4C H 0.772667 0.244383 0.119329 0.093 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
Ru1 P002 2.2441(9) . ?
Ru1 P003 2.2525(11) . ?
Ru1 C1 2.014(4) . ?
Ru1 C34 2.224(4) . ?
Ru1 C37 2.259(4) . ?
Ru1 C35 2.245(5) . ?
Ru1 C36 2.272(4) . ?
Ru1 C33 2.248(4) . ?
P002 C7 1.868(4) . ?
P002 C21 1.847(5) . ?
P002 C9 1.825(4) . ?
P003 C15 1.848(4) . ?
P003 C8 1.849(4) . ?
P003 C27 1.828(4) . ?
C1 C2 1.216(6) . ?
C2 C3 1.482(6) . ?
C15 C16 1.379(7) . ?
C15 C20 1.397(6) . ?
C26 H26 0.9300 . ?
C26 C21 1.390(7) . ?
C26 C25 1.388(6) . ?
C34 C35 1.436(5) . ?
C34 C340 1.486(6) . ?
C34 C33 1.457(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.396(6) . ?
C37 C36 1.431(6) . ?
C37 C33 1.416(6) . ?
C37 C370 1.511(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.528(5) . ?
C35 C36 1.436(6) . ?
C35 C350 1.506(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C9 1.381(6) . ?
C10 C11 1.394(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.397(6) . ?
C28 C29 1.386(7) . ?
C340 H34A 0.9600 . ?
C340 H34B 0.9600 . ?
C340 H34C 0.9600 . ?
C27 C32 1.385(6) . ?
C3 C6 1.514(7) . ?
C3 C5 1.533(7) . ?
C3 C4 1.526(7) . ?
C14 H14 0.9300 . ?
C14 C9 1.400(6) . ?
C14 C13 1.384(6) . ?
C36 C360 1.499(6) . ?
C21 C22 1.394(6) . ?
C350 H35A 0.9600 . ?
C350 H35B 0.9600 . ?
C350 H35C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.373(7) . ?
C25 H25 0.9300 . ?
C25 C24 1.376(6) . ?
C330 H33A 0.9600 . ?
C330 H33B 0.9600 . ?
C330 H33C 0.9600 . ?
C330 C33 1.483(6) . ?
C24 H24 0.9300 . ?
C24 C23 1.386(7) . ?
C370 H37A 0.9600 . ?
C370 H37B 0.9600 . ?
C370 H37C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C11 1.368(7) . ?
C12 C13 1.389(7) . ?
C30 H30 0.9300 . ?
C30 C29 1.388(8) . ?
C30 C31 1.371(7) . ?
C360 H36A 0.9600 . ?
C360 H36B 0.9600 . ?
C360 H36C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.379(7) . ?
C29 H29 0.9300 . ?
C11 H11 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.387(6) . ?
C19 H19 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.377(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C13 H13 0.9300 . ?
C22 H22 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.395(7) . ?
C31 H31 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

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
P002 Ru1 P003 82.12(4) . . ?
P002 Ru1 C37 158.26(11) . . ?
P002 Ru1 C35 99.79(11) . . ?
P002 Ru1 C36 121.47(11) . . ?
P002 Ru1 C33 147.02(12) . . ?
P003 Ru1 C37 105.80(11) . . ?
P003 Ru1 C36 112.02(11) . . ?
C1 Ru1 P002 84.43(12) . . ?
C1 Ru1 P003 84.39(12) . . ?
C1 Ru1 C34 95.85(17) . . ?
C1 Ru1 C37 116.10(15) . . ?
C1 Ru1 C35 131.70(17) . . ?
C1 Ru1 C36 150.02(16) . . ?
C1 Ru1 C33 88.37(16) . . ?
C34 Ru1 P002 110.84(11) . . ?
C34 Ru1 P003 167.01(11) . . ?
C34 Ru1 C37 62.42(15) . . ?
C34 Ru1 C35 37.49(14) . . ?
C34 Ru1 C36 62.49(16) . . ?
C34 Ru1 C33 38.01(15) . . ?
C37 Ru1 C36 36.82(15) . . ?
C35 Ru1 P003 143.90(12) . . ?
C35 Ru1 C37 61.76(15) . . ?
C35 Ru1 C36 37.07(15) . . ?
C35 Ru1 C33 62.32(15) . . ?
C33 Ru1 P003 129.17(11) . . ?
C33 Ru1 C37 36.62(14) . . ?
C33 Ru1 C36 61.73(16) . . ?
C7 P002 Ru1 111.43(12) . . ?
C21 P002 Ru1 120.62(16) . . ?
C21 P002 C7 99.6(2) . . ?
C9 P002 Ru1 115.17(14) . . ?
C9 P002 C7 105.1(2) . . ?
C9 P002 C21 102.8(2) . . ?
C15 P003 Ru1 121.41(15) . . ?
C15 P003 C8 99.76(19) . . ?
C8 P003 Ru1 108.66(15) . . ?
C27 P003 Ru1 117.96(14) . . ?
C27 P003 C15 101.3(2) . . ?
C27 P003 C8 105.4(3) . . ?
C2 C1 Ru1 175.6(4) . . ?
C1 C2 C3 173.3(5) . . ?
C16 C15 P003 119.7(3) . . ?
C16 C15 C20 119.4(4) . . ?
C20 C15 P003 120.8(4) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C21 120.7(4) . . ?
C35 C34 Ru1 72.0(3) . . ?
C35 C34 C340 128.2(4) . . ?
C35 C34 C33 106.9(4) . . ?
C340 C34 Ru1 124.2(3) . . ?
C33 C34 Ru1 71.9(2) . . ?
C33 C34 C340 124.7(4) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C36 C37 Ru1 72.1(2) . . ?
C36 C37 C370 125.4(4) . . ?
C33 C37 Ru1 71.3(2) . . ?
C33 C37 C36 109.1(4) . . ?
C33 C37 C370 125.1(4) . . ?
C370 C37 Ru1 128.6(3) . . ?
P002 C7 H7A 109.2 . . ?
P002 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 P002 111.9(2) . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C34 C35 Ru1 70.5(3) . . ?
C34 C35 C350 126.3(4) . . ?
C36 C35 Ru1 72.5(2) . . ?
C36 C35 C34 108.6(4) . . ?
C36 C35 C350 124.6(4) . . ?
C350 C35 Ru1 129.3(3) . . ?
P003 C8 H8A 109.3 . . ?
P003 C8 H8B 109.3 . . ?
C7 C8 P003 111.8(3) . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C29 C28 C27 121.3(4) . . ?
C34 C340 H34A 109.5 . . ?
C34 C340 H34B 109.5 . . ?
C34 C340 H34C 109.5 . . ?
H34A C340 H34B 109.5 . . ?
H34A C340 H34C 109.5 . . ?
H34B C340 H34C 109.5 . . ?
C28 C27 P003 117.8(3) . . ?
C32 C27 P003 123.5(3) . . ?
C32 C27 C28 118.4(4) . . ?
C2 C3 C6 109.9(4) . . ?
C2 C3 C5 108.3(4) . . ?
C2 C3 C4 111.7(4) . . ?
C6 C3 C5 108.6(5) . . ?
C6 C3 C4 110.4(5) . . ?
C4 C3 C5 107.8(5) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C9 120.7(4) . . ?
C37 C36 Ru1 71.1(2) . . ?
C37 C36 C35 107.5(4) . . ?
C37 C36 C360 126.7(4) . . ?
C35 C36 Ru1 70.4(2) . . ?
C35 C36 C360 125.1(4) . . ?
C360 C36 Ru1 131.7(3) . . ?
C26 C21 P002 119.4(3) . . ?
C26 C21 C22 118.8(4) . . ?
C22 C21 P002 121.4(4) . . ?
C35 C350 H35A 109.5 . . ?
C35 C350 H35B 109.5 . . ?
C35 C350 H35C 109.5 . . ?
H35A C350 H35B 109.5 . . ?
H35A C350 H35C 109.5 . . ?
H35B C350 H35C 109.5 . . ?
C10 C9 P002 120.3(4) . . ?
C10 C9 C14 118.5(4) . . ?
C14 C9 P002 120.6(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(5) . . ?
C18 C17 H17 119.9 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.8(4) . . ?
C24 C25 H25 120.1 . . ?
H33A C330 H33B 109.5 . . ?
H33A C330 H33C 109.5 . . ?
H33B C330 H33C 109.5 . . ?
C33 C330 H33A 109.5 . . ?
C33 C330 H33B 109.5 . . ?
C33 C330 H33C 109.5 . . ?
C34 C33 Ru1 70.1(2) . . ?
C34 C33 C330 124.9(4) . . ?
C37 C33 Ru1 72.1(2) . . ?
C37 C33 C34 107.9(4) . . ?
C37 C33 C330 127.0(4) . . ?
C330 C33 Ru1 126.9(3) . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.1(4) . . ?
C23 C24 H24 120.0 . . ?
C37 C370 H37A 109.5 . . ?
C37 C370 H37B 109.5 . . ?
C37 C370 H37C 109.5 . . ?
H37A C370 H37B 109.5 . . ?
H37A C370 H37C 109.5 . . ?
H37B C370 H37C 109.5 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.3(4) . . ?
C13 C12 H12 120.4 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.1(5) . . ?
C36 C360 H36A 109.5 . . ?
C36 C360 H36B 109.5 . . ?
C36 C360 H36C 109.5 . . ?
H36A C360 H36B 109.5 . . ?
H36A C360 H36C 109.5 . . ?
H36B C360 H36C 109.5 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.9(4) . . ?
C19 C18 H18 120.1 . . ?
C28 C29 C30 119.4(5) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.1(5) . . ?
C12 C11 H11 119.4 . . ?
C15 C20 H20 120.1 . . ?
C19 C20 C15 119.8(4) . . ?
C19 C20 H20 120.1 . . ?
C18 C19 C20 120.5(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.4(4) . . ?
C22 C23 H23 119.8 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.8 . . ?
C27 C32 H32 119.8 . . ?
C27 C32 C31 120.4(5) . . ?
C31 C32 H32 119.8 . . ?
C30 C31 C32 120.5(5) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

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
Ru1 P002 C7 C8 -10.3(5) . . . . ?
Ru1 P002 C21 C26 19.2(4) . . . . ?
Ru1 P002 C21 C22 -168.7(3) . . . . ?
Ru1 P002 C9 C10 -79.2(4) . . . . ?
Ru1 P002 C9 C14 91.9(3) . . . . ?
Ru1 P003 C15 C16 17.8(5) . . . . ?
Ru1 P003 C15 C20 -166.1(3) . . . . ?
Ru1 P003 C8 C7 37.2(5) . . . . ?
Ru1 P003 C27 C28 70.7(4) . . . . ?
Ru1 P003 C27 C32 -103.2(4) . . . . ?
Ru1 C34 C35 C36 -62.9(3) . . . . ?
Ru1 C34 C35 C350 124.9(4) . . . . ?
Ru1 C34 C33 C37 62.6(3) . . . . ?
Ru1 C34 C33 C330 -121.7(4) . . . . ?
Ru1 C37 C36 C35 61.4(3) . . . . ?
Ru1 C37 C36 C360 -128.5(4) . . . . ?
Ru1 C37 C33 C34 -61.3(3) . . . . ?
Ru1 C37 C33 C330 123.1(4) . . . . ?
Ru1 C35 C36 C37 -61.8(3) . . . . ?
Ru1 C35 C36 C360 127.9(4) . . . . ?
P002 C7 C8 P003 -16.6(6) . . . . ?
P002 C21 C22 C23 -172.3(4) . . . . ?
P003 C15 C16 C17 175.5(3) . . . . ?
P003 C15 C20 C19 -174.7(4) . . . . ?
P003 C27 C32 C31 172.9(4) . . . . ?
C15 P003 C8 C7 165.3(4) . . . . ?
C15 P003 C27 C28 -64.3(4) . . . . ?
C15 P003 C27 C32 121.8(4) . . . . ?
C15 C16 C17 C18 -0.4(7) . . . . ?
C15 C20 C19 C18 -1.2(7) . . . . ?
C26 C21 C22 C23 -0.2(7) . . . . ?
C26 C25 C24 C23 0.8(7) . . . . ?
C34 C35 C36 Ru1 61.6(3) . . . . ?
C34 C35 C36 C37 -0.2(5) . . . . ?
C34 C35 C36 C360 -170.5(4) . . . . ?
C16 C15 C20 C19 1.5(7) . . . . ?
C16 C17 C18 C19 0.7(7) . . . . ?
C7 P002 C21 C26 -102.9(4) . . . . ?
C7 P002 C21 C22 69.2(4) . . . . ?
C7 P002 C9 C10 43.8(4) . . . . ?
C7 P002 C9 C14 -145.0(4) . . . . ?
C35 C34 C33 Ru1 -64.0(3) . . . . ?
C35 C34 C33 C37 -1.4(5) . . . . ?
C35 C34 C33 C330 174.3(4) . . . . ?
C8 P003 C15 C16 -101.3(4) . . . . ?
C8 P003 C15 C20 74.9(5) . . . . ?
C8 P003 C27 C28 -167.8(3) . . . . ?
C8 P003 C27 C32 18.3(4) . . . . ?
C28 C27 C32 C31 -0.9(7) . . . . ?
C340 C34 C35 Ru1 -119.7(5) . . . . ?
C340 C34 C35 C36 177.4(4) . . . . ?
C340 C34 C35 C350 5.2(8) . . . . ?
C340 C34 C33 Ru1 119.5(4) . . . . ?
C340 C34 C33 C37 -177.9(4) . . . . ?
C340 C34 C33 C330 -2.3(7) . . . . ?
C27 P003 C15 C16 150.8(4) . . . . ?
C27 P003 C15 C20 -33.1(4) . . . . ?
C27 P003 C8 C7 -90.1(4) . . . . ?
C27 C28 C29 C30 -0.9(7) . . . . ?
C27 C32 C31 C30 0.6(8) . . . . ?
C36 C37 C33 Ru1 62.5(3) . . . . ?
C36 C37 C33 C34 1.2(5) . . . . ?
C36 C37 C33 C330 -174.3(4) . . . . ?
C21 P002 C7 C8 118.1(5) . . . . ?
C21 P002 C9 C10 147.7(4) . . . . ?
C21 P002 C9 C14 -41.2(4) . . . . ?
C21 C26 C25 C24 -0.8(7) . . . . ?
C350 C35 C36 Ru1 -126.1(4) . . . . ?
C350 C35 C36 C37 172.1(4) . . . . ?
C350 C35 C36 C360 1.8(7) . . . . ?
C9 P002 C7 C8 -135.7(4) . . . . ?
C9 P002 C21 C26 149.1(4) . . . . ?
C9 P002 C21 C22 -38.9(5) . . . . ?
C9 C10 C11 C12 -0.7(7) . . . . ?
C9 C14 C13 C12 -0.9(7) . . . . ?
C17 C18 C19 C20 0.0(7) . . . . ?
C25 C26 C21 P002 172.7(4) . . . . ?
C25 C26 C21 C22 0.5(7) . . . . ?
C25 C24 C23 C22 -0.6(8) . . . . ?
C33 C34 C35 Ru1 63.9(3) . . . . ?
C33 C34 C35 C36 1.0(5) . . . . ?
C33 C34 C35 C350 -171.2(4) . . . . ?
C33 C37 C36 Ru1 -62.0(3) . . . . ?
C33 C37 C36 C35 -0.6(5) . . . . ?
C33 C37 C36 C360 169.5(4) . . . . ?
C24 C23 C22 C21 0.3(8) . . . . ?
C370 C37 C36 Ru1 125.1(4) . . . . ?
C370 C37 C36 C35 -173.5(4) . . . . ?
C370 C37 C36 C360 -3.4(7) . . . . ?
C370 C37 C33 Ru1 -124.5(4) . . . . ?
C370 C37 C33 C34 174.2(4) . . . . ?
C370 C37 C33 C330 -1.4(7) . . . . ?
C29 C28 C27 P003 -173.1(4) . . . . ?
C29 C28 C27 C32 1.0(7) . . . . ?
C29 C30 C31 C32 -0.4(8) . . . . ?
C11 C10 C9 P002 171.7(4) . . . . ?
C11 C10 C9 C14 0.4(7) . . . . ?
C11 C12 C13 C14 0.6(7) . . . . ?
C20 C15 C16 C17 -0.7(7) . . . . ?
C13 C14 C9 P002 -170.9(3) . . . . ?
C13 C14 C9 C10 0.5(6) . . . . ?
C13 C12 C11 C10 0.2(7) . . . . ?
C31 C30 C29 C28 0.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.091
_oxdiff_exptl_absorpt_empirical_full_min 0.932


####################################################################### 
# 
# 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_dph1-32
_database_code_depnum_ccdc_archive 'CCDC 2009979'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;
_audit_creation_date             2020-06-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C37 H38 P2 Ru'
_chemical_formula_sum            'C37 H38 P2 Ru'
_chemical_formula_weight         645.68
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_diffrn_ambient_temperature      120.00(10)
_chemical_oxdiff_formula         'Ru1 P2 C20 H20'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.66800(10)
_cell_length_b                   18.5220(2)
_cell_length_c                   20.3518(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.0410(10)
_cell_angle_gamma                90
_cell_volume                     3235.33(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    55076
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      78.1480
_cell_measurement_theta_min      3.1940
_shelx_estimated_absorpt_T_max   0.626
_shelx_estimated_absorpt_T_min   0.407
_exptl_absorpt_coefficient_mu    5.021
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1336
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -1 12 0.0705
0 -5 12 0.0779
1 2 -13 0.0643
-2 6 11 0.0685
0 2 13 0.0476
-1 1 -13 0.0447
3 -1 11 0.0551
-2 -1 -11 0.0519
-4 -2 -8 0.0627
4 1 8 0.0649
1 12 2 0.0994
4 7 -6 0.0917
-4 4 9 0.0808
2 7 -11 0.0779
3 -9 -5 0.0798
0 1 13 0.0494
-1 2 -12 0.0441
3 -7 7 0.0802
-4 9 0 0.0936
-3 1 -10 0.0513
3 -3 9 0.0590
0 8 10 0.0767
-5 3 -5 0.0680
5 2 4 0.0769
-6 -2 1 0.0769
-5 -6 3 0.0898
5 5 -3 0.0913

_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.103
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.7899 -1.3402 12.1827 -0.8773 0.1154 0.4659
-0.1392 -4.8263 12.0191 -0.9831 -0.1826 0.0090
1.1012 1.5090 -13.0813 0.9269 0.1720 -0.3336
-1.7487 6.2425 10.9845 -0.4810 -0.2609 0.8370
-0.2570 2.0199 12.9606 -0.7677 -0.4169 0.4867
-0.6743 0.7585 -12.7340 0.8569 0.4656 -0.2212
2.6879 -0.5202 10.5899 -0.6880 -0.7256 0.0090
-2.2181 -0.8568 -11.2512 0.6798 0.7168 -0.1554
-3.7688 -1.8339 -8.2642 0.4301 0.9027 -0.0090
4.0194 1.0061 7.7650 -0.4288 -0.9000 -0.0789
1.0790 11.5572 2.2263 0.3342 -0.6158 0.7135
4.1921 6.6035 -6.3407 0.7224 -0.6849 -0.0946
-4.0298 4.4158 9.0897 -0.4529 0.2152 0.8652
1.5549 6.5256 -10.8854 0.9915 -0.1301 0.0091
2.9926 -9.3013 -5.4864 0.0091 -0.0006 -1.0000
0.1471 0.8358 12.9915 -0.8140 -0.4426 0.3762
-0.9998 1.7517 -12.3976 0.8722 0.4741 -0.1204
2.7371 -7.4140 7.1943 -0.7457 -0.4049 -0.5292
-3.9158 8.5056 -0.3317 0.3302 0.3476 0.8776
-2.7418 0.6892 -10.4927 0.6880 0.7256 0.0091
3.4104 -3.0766 8.7273 -0.6633 -0.6993 -0.2664
0.3682 8.0838 9.5172 -0.2903 -0.6101 0.7372
-4.7361 2.7044 -4.8657 0.3832 0.8037 0.4553
4.9178 2.4114 4.1767 -0.1286 -0.9791 -0.1573
-5.5199 -2.0440 0.5413 -0.1706 0.9195 0.3542
-4.8865 -5.8475 2.9146 -0.4743 0.8728 0.1147
5.1125 4.7714 -3.4243 0.4660 -0.8578 -0.2169

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            160066
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.036
_diffrn_reflns_theta_min         3.241
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  28.00   0.50    0.05    --  -45.37  52.00-145.00  176
  2  ω   -117.00 -30.00   0.50    0.05    --  -45.37 -52.00  69.00  174
  3  ω     30.00 118.00   0.50    0.05    --   45.37  52.00-145.00  176
  4  ω    -26.00  61.00   0.50    0.05    --   45.37 -52.00  69.00  174
  5  ω   -177.00 -91.00   0.50    0.05    -- -106.00 -52.00  69.00  172
  6  ω   -121.00 -33.00   0.50    0.05    -- -106.00  52.00-145.00  176
  7  ω     95.00 178.00   0.50    0.05    --  110.00  52.00-145.00  166
  8  ω     38.00 125.00   0.50    0.05    --  110.00 -52.00  69.00  174
  9  ω     29.00 118.00   0.50    0.05    --   45.37  57.00 -30.00  178
 10  ω     71.00 118.00   0.50    0.05    --   45.37 125.00  60.00   94
 11  ω     31.00 119.00   0.50    0.05    --   45.37  37.00  30.00  176
 12  ω     71.00 118.00   0.50    0.05    --   45.37 125.00-120.00   94
 13  ω     29.00 118.00   0.50    0.05    --   45.37  57.00 -60.00  178
 14  ω     71.00 118.00   0.50    0.05    --   45.37 125.00-150.00   94
 15  ω    -26.00  62.00   0.50    0.05    --   45.37 -57.00-180.00  176
 16  ω     10.00  94.00   0.50    0.05    --   45.37-125.00 -60.00  168
 17  ω   -177.00 -83.00   0.50    0.05    -- -106.00 -74.00 -47.11  188
 18  ω   -177.00 -83.00   0.50    0.05    -- -106.00 -74.00  21.21  188
 19  ω   -177.00 -91.00   0.50    0.05    -- -106.00 -45.00 -42.78  172
 20  ω   -177.00 -81.00   0.50    0.05    -- -106.00 -79.00  -9.78  192
 21  ω   -177.00 -87.00   0.50    0.05    -- -106.00 -64.00  -3.93  180
 22  ω   -177.00 -91.00   0.50    0.05    -- -106.00 -45.00  30.00  172
 23  ω   -177.00 -82.00   0.50    0.05    -- -106.00 -77.00   0.00  190
 24  ω   -117.00 -33.00   0.50    0.05    -- -106.00 125.00-120.00  168
 25  ω   -177.00 -88.00   0.50    0.05    -- -106.00 -62.00 -52.98  178
 26  ω   -177.00 -79.00   0.50    0.05    -- -106.00 -83.00  11.40  196
 27  ω   -177.00 -91.00   0.50    0.05    -- -106.00 -44.00 -10.52  172
 28  ω   -177.00 -91.00   0.50    0.05    -- -106.00 -44.00 -16.93  172
 29  ω   -177.00 -88.00   0.50    0.05    -- -106.00 -61.00   0.00  178
 30  ω   -177.00 -88.00   0.50    0.05    -- -106.00 -63.00 -41.86  178
 31  ω   -177.00 -82.00   0.50    0.05    -- -106.00 -77.00 -60.00  190
 32  ω   -177.00 -88.00   0.50    0.05    -- -106.00 -63.00 -38.47  178
 33  ω   -177.00 -91.00   0.50    0.05    -- -106.00 -45.00 -31.18  172
 34  ω   -124.00 -30.00   0.50    0.05    -- -106.00  15.00  60.00  188
 35  ω   -177.00 -86.00   0.50    0.05    -- -106.00 -68.00 -14.09  182
 36  ω   -177.00 -78.00   0.50    0.05    -- -106.00 -85.00 -23.41  198
 37  ω   -177.00 -88.00   0.50    0.05    -- -106.00 -63.00  25.92  178
 38  ω   -177.00 -80.00   0.50    0.05    -- -106.00 -94.00   0.00  194
 39  ω   -177.00 -83.00   0.50    0.05    -- -106.00 -74.00 -49.35  188
 40  ω   -177.00 -90.00   0.50    0.05    -- -106.00 -51.00 -49.01  174
 41  ω     38.00 117.00   0.50    0.05    --  110.00-125.00  30.00  158
 42  ω     35.00 125.00   0.50    0.05    --  110.00 -30.00 150.00  180
 43  ω     38.00 109.00   0.50    0.05    --  110.00 -94.00 150.00  142
 44  ω     38.00 117.00   0.50    0.05    --  110.00-125.00  60.00  158
 45  ω     96.00 178.00   0.50    0.05    --  110.00  45.00-180.00  164
 46  ω     37.00 178.00   0.50    0.05    --  110.00   0.00 150.00  282
 47  ω     93.00 178.00   0.50    0.05    --  110.00  61.00 -60.00  170
 48  ω     96.00 178.00   0.50    0.05    --  110.00  30.00  60.00  164
 49  ω     38.00 109.00   0.50    0.05    --  110.00 -94.00  90.00  142
 50  ω     38.00 109.00   0.50    0.05    --  110.00 -94.00-150.00  142
 51  ω     38.00 134.00   0.50    0.05    --  110.00 -77.00-150.00  192
 52  ω     86.00 178.00   0.50    0.05    --  110.00  77.00 -90.00  184
 53  ω     86.00 178.00   0.50    0.05    --  110.00  77.00-120.00  184
 54  ω     38.00 117.00   0.50    0.05    --  110.00-125.00 -30.00  158
 55  ω    -61.00  30.00   0.50    0.05    --  -45.37  19.00  30.00  182
 56  ω     22.00 118.00   0.50    0.05    --   45.37  77.00-180.00  192
 57  ω     22.00 118.00   0.50    0.05    --   45.37  77.00 120.00  192
 58  ω     22.00 118.00   0.50    0.05    --   45.37  77.00  60.00  192
 59  ω     22.00 118.00   0.50    0.05    --   45.37  77.00-150.00  192
 60  ω     22.00 118.00   0.50    0.05    --   45.37  77.00 -90.00  192
 61  ω     22.00 118.00   0.50    0.05    --   45.37  77.00 -30.00  192
 62  ω     29.00 118.00   0.50    0.05    --   45.37  57.00 120.00  178
 63  ω     31.00 119.00   0.50    0.05    --   45.37  37.00 120.00  176
 64  ω     22.00 118.00   0.50    0.05    --   45.37  77.00  30.00  192
 65  ω   -177.00 -89.00   0.50    0.05    -- -106.00 -74.00  46.21  176
 66  ω   -177.00 -81.00   0.50    0.05    -- -106.00 -79.00 142.30  192
 67  ω   -177.00 -77.00   0.50    0.05    -- -106.00 -89.00-110.97  200
 68  ω   -177.00 -76.00   0.50    0.05    -- -106.00 -90.00 -85.36  202
 69  ω   -177.00 -77.00   0.50    0.05    -- -106.00 -88.00 179.74  200
 70  ω   -177.00 -80.00   0.50    0.05    -- -106.00 -81.00 122.07  194
 71  ω   -177.00 -85.00   0.50    0.05    -- -106.00 -69.00-175.22  184
 72  ω   -177.00 -79.00   0.50    0.05    -- -106.00 -83.00 110.96  196
 73  ω   -177.00 -76.00   0.50    0.05    -- -106.00 -90.00-122.75  202
 74  ω   -177.00 -76.00   0.50    0.05    -- -106.00 -91.00  87.95  202
 75  ω   -177.00 -77.00   0.50    0.05    -- -106.00 -87.00 -68.54  200
 76  ω   -177.00 -84.00   0.50    0.05    -- -106.00 -72.00 155.73  186
 77  ω   -177.00 -79.00   0.50    0.05    -- -106.00 -83.00-151.84  196
 78  ω     38.00 109.00   0.50    0.05    --  110.00 -94.00  30.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0094533000
_diffrn_orient_matrix_UB_12      0.0406286000
_diffrn_orient_matrix_UB_13      -0.0653745000
_diffrn_orient_matrix_UB_21      -0.1574007000
_diffrn_orient_matrix_UB_22      -0.0327769000
_diffrn_orient_matrix_UB_23      -0.0301788000
_diffrn_orient_matrix_UB_31      -0.0856164000
_diffrn_orient_matrix_UB_32      0.0647645000
_diffrn_orient_matrix_UB_33      0.0257631000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6215
_reflns_number_total             6916
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         6916
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0620P)²+1.6103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1062
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8-C10 \\sim C8-C10A \\sim C9-C8 \\sim C9A-C8 \\sim C8-C11 \\sim C8-C11A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C11) = Uanis(C11A) = Uanis(C10) = Uanis(C10A) = Uanis(C9) = Uanis(C9A)
Uanis(C11A) = Uanis(C11) = Uanis(C9A) = Uanis(C9) = Uanis(C10A) = Uanis(C10)
Uanis(C5) = Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4)
Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C4A) =
Uanis(C5A) = Uanis(C1A) = Uanis(C3A) = Uanis(C2A)
4. Others
 Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C10A)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(1)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(1)
 Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C1A)=Sof(H1A)=
 Sof(C2A)=Sof(H2A)=1-FVAR(2)
 Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=
 Sof(H3)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C24(H24A,H24B)
5.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C30(H30), C29(H29), C23(H23), C27(H27), C33(H33), C22(H22),
 C17(H17), C4(H4), C5(H5), C1(H1), C2(H2), C3(H3), C19(H19), C15(H15), C28(H28),
  C34(H34), C21(H21), C13(H13), C16(H16), C35(H35), C37(H37), C14(H14),
 C20(H20), C36(H36), C3A(H3A), C4A(H4A), C5A(H5A), C1A(H1A), C2A(H2A)
5.c Fitted pentagon refined as free rotating group:
 C4(C5,C1,C2,C3), C3A(C4A,C5A,C1A,C2A)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C11A(H11D,H11E,
 H11F), C10A(H10D,H10E,H10F), C9A(H9AA,H9AB,H9AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.54729(2) 0.54337(2) 0.73774(2) 0.03414(8) Uani 1 1 d . . . . .
P1 P 0.72052(6) 0.50041(3) 0.67513(3) 0.03360(13) Uani 1 1 d . . . . .
P2 P 0.72527(7) 0.50669(3) 0.82254(3) 0.03738(14) Uani 1 1 d . . . . .
C26 C 0.6994(3) 0.40570(14) 0.64734(12) 0.0398(5) Uani 1 1 d . . . . .
C31 C 0.6024(3) 0.35966(14) 0.67637(14) 0.0443(5) Uani 1 1 d . . . . .
H31 H 0.546417 0.377426 0.708652 0.053 Uiso 1 1 calc R U . . .
C6 C 0.6779(3) 0.63309(13) 0.73375(13) 0.0379(5) Uani 1 1 d . . . . .
C12 C 0.7537(3) 0.54691(14) 0.59864(14) 0.0441(6) Uani 1 1 d . . . . .
C7 C 0.7557(3) 0.68608(14) 0.73044(14) 0.0450(6) Uani 1 1 d . . . . .
C18 C 0.8016(4) 0.57265(15) 0.88632(14) 0.0491(6) Uani 1 1 d . . . . .
C32 C 0.6644(4) 0.43280(16) 0.87380(14) 0.0486(6) Uani 1 1 d . . . . .
C8 C 0.8580(3) 0.74960(14) 0.72804(16) 0.0513(7) Uani 1 1 d D . . . .
C25 C 0.9155(3) 0.50045(15) 0.72466(13) 0.0410(5) Uani 1 1 d . . . . .
H25A H 0.986614 0.471350 0.703024 0.049 Uiso 1 1 calc R U . . .
H25B H 0.955950 0.549293 0.729154 0.049 Uiso 1 1 calc R U . . .
C30 C 0.5875(4) 0.28778(16) 0.65818(16) 0.0564(7) Uani 1 1 d . . . . .
H30 H 0.522055 0.257674 0.678287 0.068 Uiso 1 1 calc R U . . .
C24 C 0.9003(3) 0.46958(17) 0.79208(14) 0.0503(6) Uani 1 1 d . . . . .
H24A H 0.992249 0.481484 0.823035 0.060 Uiso 1 1 calc R U . . .
H24B H 0.892266 0.417412 0.789142 0.060 Uiso 1 1 calc R U . . .
C29 C 0.6693(4) 0.26075(18) 0.61037(18) 0.0667(9) Uani 1 1 d . . . . .
H29 H 0.659052 0.212525 0.597797 0.080 Uiso 1 1 calc R U . . .
C23 C 0.7185(4) 0.63533(17) 0.89287(16) 0.0569(7) Uani 1 1 d . . . . .
H23 H 0.626674 0.643895 0.864398 0.068 Uiso 1 1 calc R U . . .
C27 C 0.7813(4) 0.37760(18) 0.59912(17) 0.0620(8) Uani 1 1 d . . . . .
H27 H 0.846743 0.407385 0.578674 0.074 Uiso 1 1 calc R U . . .
C33 C 0.6813(5) 0.36186(18) 0.85919(19) 0.0702(9) Uani 1 1 d . . . . .
H33 H 0.733451 0.349547 0.823832 0.084 Uiso 1 1 calc R U . . .
C22 C 0.7707(5) 0.6856(2) 0.94153(19) 0.0727(10) Uani 1 1 d . . . . .
H22 H 0.712605 0.727062 0.945984 0.087 Uiso 1 1 calc R U . . .
C17 C 0.8992(4) 0.5638(2) 0.58481(18) 0.0708(10) Uani 1 1 d . . . . .
H17 H 0.986197 0.551952 0.615015 0.085 Uiso 1 1 calc R U . . .
C4 C 0.3330(5) 0.48396(19) 0.7549(3) 0.0534(5) Uani 0.592(10) 1 d G . P A 1
H4 H 0.336005 0.437778 0.772924 0.064 Uiso 0.592(10) 1 calc R U P A 1
C5 C 0.3221(5) 0.5011(3) 0.6863(2) 0.0534(5) Uani 0.592(10) 1 d G . P A 1
H5 H 0.316657 0.468043 0.651667 0.064 Uiso 0.592(10) 1 calc R U P A 1
C1 C 0.3209(5) 0.5774(3) 0.6801(3) 0.0534(5) Uani 0.592(10) 1 d G . P A 1
H1 H 0.314590 0.603194 0.640574 0.064 Uiso 0.592(10) 1 calc R U P A 1
C2 C 0.3311(5) 0.60751(15) 0.7447(4) 0.0534(5) Uani 0.592(10) 1 d G . P A 1
H2 H 0.332661 0.656458 0.754975 0.064 Uiso 0.592(10) 1 calc R U P A 1
C3 C 0.3386(5) 0.5498(4) 0.79093(19) 0.0534(5) Uani 0.592(10) 1 d G . P A 1
H3 H 0.345897 0.554225 0.836771 0.064 Uiso 0.592(10) 1 calc R U P A 1
C19 C 0.9386(6) 0.5619(2) 0.9286(2) 0.0839(13) Uani 1 1 d . . . . .
H19 H 0.996526 0.520115 0.925052 0.101 Uiso 1 1 calc R U . . .
C15 C 0.7948(6) 0.6154(2) 0.48091(19) 0.0843(13) Uani 1 1 d . . . . .
H15 H 0.808905 0.636946 0.440907 0.101 Uiso 1 1 calc R U . . .
C28 C 0.7661(5) 0.3057(2) 0.5814(2) 0.0762(11) Uani 1 1 d . . . . .
H28 H 0.822275 0.287501 0.549395 0.091 Uiso 1 1 calc R U . . .
C34 C 0.6229(6) 0.3071(2) 0.8956(2) 0.0900(13) Uani 1 1 d . . . . .
H34 H 0.636788 0.259084 0.884373 0.108 Uiso 1 1 calc R U . . .
C21 C 0.9057(6) 0.6746(2) 0.98258(19) 0.0861(13) Uani 1 1 d . . . . .
H21 H 0.940398 0.708763 1.014784 0.103 Uiso 1 1 calc R U . . .
C13 C 0.6280(5) 0.5671(3) 0.5539(2) 0.0820(12) Uani 1 1 d . . . . .
H13 H 0.527653 0.558481 0.563278 0.098 Uiso 1 1 calc R U . . .
C16 C 0.9183(6) 0.5986(3) 0.5260(2) 0.0907(13) Uani 1 1 d . . . . .
H16 H 1.017957 0.610396 0.517589 0.109 Uiso 1 1 calc R U . . .
C35 C 0.5467(6) 0.3232(2) 0.9468(2) 0.0890(13) Uani 1 1 d . . . . .
H35 H 0.509139 0.286764 0.971708 0.107 Uiso 1 1 calc R U . . .
C37 C 0.5861(8) 0.4473(2) 0.9257(3) 0.106(2) Uani 1 1 d . . . . .
H37 H 0.572350 0.495062 0.937761 0.127 Uiso 1 1 calc R U . . .
C14 C 0.6496(6) 0.6005(3) 0.4946(2) 0.1014(16) Uani 1 1 d . . . . .
H14 H 0.563502 0.612772 0.464007 0.122 Uiso 1 1 calc R U . . .
C20 C 0.9907(7) 0.6136(3) 0.9768(2) 0.1030(16) Uani 1 1 d . . . . .
H20 H 1.083592 0.606359 1.004871 0.124 Uiso 1 1 calc R U . . .
C36 C 0.5261(9) 0.3923(3) 0.9611(3) 0.129(2) Uani 1 1 d . . . . .
H36 H 0.470489 0.403984 0.995530 0.155 Uiso 1 1 calc R U . . .
C11 C 1.0244(7) 0.7255(4) 0.7324(4) 0.0830(10) Uani 0.663(5) 1 d D . P B 1
H11A H 1.046405 0.690636 0.767268 0.124 Uiso 0.663(5) 1 calc R U P B 1
H11B H 1.092045 0.766420 0.741598 0.124 Uiso 0.663(5) 1 calc R U P B 1
H11C H 1.041164 0.704203 0.690956 0.124 Uiso 0.663(5) 1 calc R U P B 1
C10 C 0.8461(8) 0.7996(3) 0.7896(4) 0.0830(10) Uani 0.663(5) 1 d D . P B 1
H10A H 0.738490 0.808449 0.793196 0.124 Uiso 0.663(5) 1 calc R U P B 1
H10B H 0.897468 0.844681 0.783928 0.124 Uiso 0.663(5) 1 calc R U P B 1
H10C H 0.895190 0.776333 0.829216 0.124 Uiso 0.663(5) 1 calc R U P B 1
C9 C 0.8044(8) 0.7949(3) 0.6670(4) 0.0830(10) Uani 0.663(5) 1 d D . P B 1
H9A H 0.791295 0.764586 0.628430 0.124 Uiso 0.663(5) 1 calc R U P B 1
H9B H 0.881095 0.831283 0.662323 0.124 Uiso 0.663(5) 1 calc R U P B 1
H9C H 0.707053 0.817658 0.671767 0.124 Uiso 0.663(5) 1 calc R U P B 1
C11A C 1.0130(13) 0.7297(7) 0.7708(8) 0.0830(10) Uani 0.337(5) 1 d D . P B 2
H11D H 0.997068 0.725606 0.816426 0.124 Uiso 0.337(5) 1 calc R U P B 2
H11E H 1.088757 0.766633 0.766715 0.124 Uiso 0.337(5) 1 calc R U P B 2
H11F H 1.049801 0.684453 0.756037 0.124 Uiso 0.337(5) 1 calc R U P B 2
C10A C 0.7866(15) 0.8144(6) 0.7547(8) 0.0830(10) Uani 0.337(5) 1 d D . P B 2
H10D H 0.695088 0.827977 0.725094 0.124 Uiso 0.337(5) 1 calc R U P B 2
H10E H 0.860068 0.853444 0.758492 0.124 Uiso 0.337(5) 1 calc R U P B 2
H10F H 0.758634 0.803479 0.797569 0.124 Uiso 0.337(5) 1 calc R U P B 2
C9A C 0.8870(16) 0.7627(7) 0.6558(6) 0.0830(10) Uani 0.337(5) 1 d D . P B 2
H9AA H 0.956687 0.726507 0.643343 0.124 Uiso 0.337(5) 1 calc R U P B 2
H9AB H 0.932476 0.809599 0.652416 0.124 Uiso 0.337(5) 1 calc R U P B 2
H9AC H 0.789883 0.760200 0.626713 0.124 Uiso 0.337(5) 1 calc R U P B 2
C3A C 0.3257(8) 0.4995(4) 0.7674(3) 0.0534(5) Uani 0.408(10) 1 d G . P A 2
H3A H 0.326511 0.464205 0.799895 0.064 Uiso 0.408(10) 1 calc R U P A 2
C4A C 0.3228(8) 0.4872(3) 0.6984(4) 0.0534(5) Uani 0.408(10) 1 d G . P A 2
H4A H 0.321323 0.442374 0.677722 0.064 Uiso 0.408(10) 1 calc R U P A 2
C5A C 0.3224(7) 0.5554(5) 0.6664(3) 0.0534(5) Uani 0.408(10) 1 d G . P A 2
H5A H 0.320699 0.562995 0.621121 0.064 Uiso 0.408(10) 1 calc R U P A 2
C1A C 0.3251(7) 0.60982(19) 0.7156(6) 0.0534(5) Uani 0.408(10) 1 d G . P A 2
H1A H 0.325502 0.659373 0.708313 0.064 Uiso 0.408(10) 1 calc R U P A 2
C2A C 0.3272(7) 0.5753(5) 0.7781(4) 0.0534(5) Uani 0.408(10) 1 d G . P A 2
H2A H 0.329094 0.598318 0.818801 0.064 Uiso 0.408(10) 1 calc R 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 P1 2.2466(6) . ?
Ru1 P2 2.2528(6) . ?
Ru1 C6 2.019(2) . ?
Ru1 C4 2.228(4) . ?
Ru1 C5 2.224(4) . ?
Ru1 C1 2.232(4) . ?
Ru1 C2 2.240(4) . ?
Ru1 C3 2.237(4) . ?
Ru1 C3A 2.244(6) . ?
Ru1 C4A 2.253(6) . ?
Ru1 C5A 2.273(6) . ?
Ru1 C2A 2.259(5) . ?
P1 C26 1.844(3) . ?
P1 C12 1.836(3) . ?
P1 C25 1.842(2) . ?
P2 C18 1.837(3) . ?
P2 C32 1.842(3) . ?
P2 C24 1.849(3) . ?
C26 C31 1.386(4) . ?
C26 C27 1.391(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.383(4) . ?
C6 C7 1.198(4) . ?
C12 C17 1.367(4) . ?
C12 C13 1.370(5) . ?
C7 C8 1.478(4) . ?
C18 C23 1.383(4) . ?
C18 C19 1.380(5) . ?
C32 C33 1.360(4) . ?
C32 C37 1.360(5) . ?
C8 C11 1.500(6) . ?
C8 C10 1.573(7) . ?
C8 C9 1.517(7) . ?
C8 C11A 1.540(11) . ?
C8 C10A 1.486(10) . ?
C8 C9A 1.545(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.509(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.376(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C29 H29 0.9300 . ?
C29 C28 1.372(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.388(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.392(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.354(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.390(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.4200 . ?
C4 C3 1.4200 . ?
C5 H5 0.9300 . ?
C5 C1 1.4200 . ?
C1 H1 0.9300 . ?
C1 C2 1.4200 . ?
C2 H2 0.9300 . ?
C2 C3 1.4200 . ?
C3 H3 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.400(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.345(7) . ?
C15 C14 1.354(7) . ?
C28 H28 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.343(6) . ?
C21 H21 0.9300 . ?
C21 C20 1.363(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.394(5) . ?
C16 H16 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.330(7) . ?
C37 H37 0.9300 . ?
C37 C36 1.391(5) . ?
C14 H14 0.9300 . ?
C20 H20 0.9300 . ?
C36 H36 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.4200 . ?
C3A C2A 1.4200 . ?
C4A H4A 0.9300 . ?
C4A C5A 1.4200 . ?
C5A H5A 0.9300 . ?
C5A C1A 1.4200 . ?
C1A H1A 0.9300 . ?
C1A C2A 1.4200 . ?
C2A H2A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P2 83.53(2) . . ?
P1 Ru1 C4A 104.32(13) . . ?
P1 Ru1 C5A 104.70(18) . . ?
P1 Ru1 C2A 164.68(14) . . ?
P2 Ru1 C4A 126.7(2) . . ?
P2 Ru1 C5A 162.39(16) . . ?
P2 Ru1 C2A 108.9(2) . . ?
C6 Ru1 P1 81.11(7) . . ?
C6 Ru1 P2 87.20(7) . . ?
C6 Ru1 C4 153.83(14) . . ?
C6 Ru1 C5 137.00(16) . . ?
C6 Ru1 C1 101.72(13) . . ?
C6 Ru1 C2 92.57(11) . . ?
C6 Ru1 C3 118.17(17) . . ?
C6 Ru1 C3A 144.5(2) . . ?
C6 Ru1 C4A 145.8(2) . . ?
C6 Ru1 C5A 109.2(2) . . ?
C6 Ru1 C2A 107.8(2) . . ?
C4 Ru1 P1 123.48(14) . . ?
C4 Ru1 P2 103.17(10) . . ?
C4 Ru1 C1 62.02(8) . . ?
C4 Ru1 C2 61.90(7) . . ?
C4 Ru1 C3 37.09(6) . . ?
C5 Ru1 P1 102.75(9) . . ?
C5 Ru1 P2 135.71(15) . . ?
C5 Ru1 C4 37.20(7) . . ?
C5 Ru1 C1 37.16(7) . . ?
C5 Ru1 C2 61.95(7) . . ?
C5 Ru1 C3 61.99(8) . . ?
C1 Ru1 P1 114.21(16) . . ?
C1 Ru1 P2 161.01(13) . . ?
C1 Ru1 C2 37.03(5) . . ?
C1 Ru1 C3 61.88(7) . . ?
C2 Ru1 P1 148.8(2) . . ?
C2 Ru1 P2 126.9(2) . . ?
C3 Ru1 P1 160.55(15) . . ?
C3 Ru1 P2 99.13(14) . . ?
C3 Ru1 C2 36.99(5) . . ?
C3A Ru1 P1 133.6(2) . . ?
C3A Ru1 P2 101.83(14) . . ?
C3A Ru1 C4A 36.81(9) . . ?
C3A Ru1 C5A 61.14(11) . . ?
C3A Ru1 C2A 36.76(9) . . ?
C4A Ru1 C5A 36.57(9) . . ?
C4A Ru1 C2A 61.22(11) . . ?
C2A Ru1 C5A 60.92(10) . . ?
C26 P1 Ru1 117.72(8) . . ?
C12 P1 Ru1 120.72(9) . . ?
C12 P1 C26 101.93(12) . . ?
C12 P1 C25 102.91(13) . . ?
C25 P1 Ru1 108.91(8) . . ?
C25 P1 C26 102.26(12) . . ?
C18 P2 Ru1 118.76(10) . . ?
C18 P2 C32 101.38(13) . . ?
C18 P2 C24 104.63(15) . . ?
C32 P2 Ru1 115.98(10) . . ?
C32 P2 C24 103.13(14) . . ?
C24 P2 Ru1 111.17(9) . . ?
C31 C26 P1 119.64(19) . . ?
C31 C26 C27 118.1(3) . . ?
C27 C26 P1 122.3(2) . . ?
C26 C31 H31 119.4 . . ?
C30 C31 C26 121.2(3) . . ?
C30 C31 H31 119.4 . . ?
C7 C6 Ru1 179.0(2) . . ?
C17 C12 P1 122.7(2) . . ?
C17 C12 C13 118.1(3) . . ?
C13 C12 P1 119.1(3) . . ?
C6 C7 C8 177.3(3) . . ?
C23 C18 P2 119.0(2) . . ?
C19 C18 P2 122.5(3) . . ?
C19 C18 C23 118.4(3) . . ?
C33 C32 P2 123.1(2) . . ?
C37 C32 P2 120.4(3) . . ?
C37 C32 C33 116.2(3) . . ?
C7 C8 C11 109.7(3) . . ?
C7 C8 C10 109.7(3) . . ?
C7 C8 C9 110.6(3) . . ?
C7 C8 C11A 105.7(5) . . ?
C7 C8 C10A 110.4(5) . . ?
C7 C8 C9A 109.6(5) . . ?
C11 C8 C10 107.3(4) . . ?
C11 C8 C9 113.2(4) . . ?
C9 C8 C10 106.2(4) . . ?
C11A C8 C9A 109.3(8) . . ?
C10A C8 C11A 111.2(8) . . ?
C10A C8 C9A 110.6(8) . . ?
P1 C25 H25A 110.1 . . ?
P1 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
C24 C25 P1 107.89(18) . . ?
C24 C25 H25A 110.1 . . ?
C24 C25 H25B 110.1 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 120.0 . . ?
P2 C24 H24A 109.6 . . ?
P2 C24 H24B 109.6 . . ?
C25 C24 P2 110.12(18) . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.2 . . ?
C30 C29 H29 120.4 . . ?
C28 C29 C30 119.3(3) . . ?
C28 C29 H29 120.4 . . ?
C18 C23 H23 119.7 . . ?
C18 C23 C22 120.6(4) . . ?
C22 C23 H23 119.7 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.8 . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 122.0(4) . . ?
C34 C33 H33 119.0 . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.5(4) . . ?
C21 C22 H22 119.8 . . ?
C12 C17 H17 119.7 . . ?
C12 C17 C16 120.5(4) . . ?
C16 C17 H17 119.7 . . ?
Ru1 C4 H4 122.6 . . ?
C5 C4 Ru1 71.27(16) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 Ru1 71.82(15) . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 108.0 . . ?
Ru1 C5 H5 122.5 . . ?
C4 C5 Ru1 71.53(15) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 Ru1 71.70(14) . . ?
C1 C5 C4 108.0 . . ?
C1 C5 H5 126.0 . . ?
Ru1 C1 H1 122.7 . . ?
C5 C1 Ru1 71.13(15) . . ?
C5 C1 H1 126.0 . . ?
C2 C1 Ru1 71.79(15) . . ?
C2 C1 C5 108.0 . . ?
C2 C1 H1 126.0 . . ?
Ru1 C2 H2 123.1 . . ?
C1 C2 Ru1 71.18(16) . . ?
C1 C2 H2 126.0 . . ?
C1 C2 C3 108.0 . . ?
C3 C2 Ru1 71.41(15) . . ?
C3 C2 H2 126.0 . . ?
Ru1 C3 H3 123.0 . . ?
C4 C3 Ru1 71.09(15) . . ?
C4 C3 C2 108.0 . . ?
C4 C3 H3 126.0 . . ?
C2 C3 Ru1 71.60(14) . . ?
C2 C3 H3 126.0 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C16 C15 H15 120.4 . . ?
C16 C15 C14 119.1(3) . . ?
C14 C15 H15 120.4 . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(4) . . ?
C35 C34 H34 119.8 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.1(4) . . ?
C20 C21 H21 120.0 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C17 C16 H16 119.5 . . ?
C15 C16 C17 121.0(4) . . ?
C15 C16 H16 119.5 . . ?
C34 C35 H35 120.7 . . ?
C36 C35 C34 118.7(4) . . ?
C36 C35 H35 120.7 . . ?
C32 C37 H37 119.3 . . ?
C32 C37 C36 121.4(4) . . ?
C36 C37 H37 119.3 . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C35 C36 C37 121.4(4) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C11A H11D 109.5 . . ?
C8 C11A H11E 109.5 . . ?
C8 C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C8 C10A H10D 109.5 . . ?
C8 C10A H10E 109.5 . . ?
C8 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C8 C9A H9AA 109.5 . . ?
C8 C9A H9AB 109.5 . . ?
C8 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
Ru1 C3A H3A 121.6 . . ?
C4A C3A Ru1 71.9(2) . . ?
C4A C3A H3A 126.0 . . ?
C4A C3A C2A 108.0 . . ?
C2A C3A Ru1 72.2(2) . . ?
C2A C3A H3A 126.0 . . ?
Ru1 C4A H4A 122.0 . . ?
C3A C4A Ru1 71.3(2) . . ?
C3A C4A H4A 126.0 . . ?
C3A C4A C5A 108.0 . . ?
C5A C4A Ru1 72.5(2) . . ?
C5A C4A H4A 126.0 . . ?
Ru1 C5A H5A 122.8 . . ?
C4A C5A Ru1 71.0(2) . . ?
C4A C5A H5A 126.0 . . ?
C4A C5A C1A 108.0 . . ?
C1A C5A Ru1 72.0(2) . . ?
C1A C5A H5A 126.0 . . ?
Ru1 C1A H1A 122.9 . . ?
C5A C1A Ru1 71.7(2) . . ?
C5A C1A H1A 126.0 . . ?
C5A C1A C2A 108.0 . . ?
C2A C1A Ru1 71.1(2) . . ?
C2A C1A H1A 126.0 . . ?
Ru1 C2A H2A 122.2 . . ?
C3A C2A Ru1 71.1(2) . . ?
C3A C2A C1A 108.0 . . ?
C3A C2A H2A 126.0 . . ?
C1A C2A Ru1 72.4(2) . . ?
C1A C2A H2A 126.0 . . ?

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
Ru1 P1 C26 C31 -13.8(2) . . . . ?
Ru1 P1 C26 C27 168.1(2) . . . . ?
Ru1 P1 C12 C17 130.4(3) . . . . ?
Ru1 P1 C12 C13 -48.1(3) . . . . ?
Ru1 P1 C25 C24 45.5(2) . . . . ?
Ru1 P2 C18 C23 19.4(3) . . . . ?
Ru1 P2 C18 C19 -161.2(3) . . . . ?
Ru1 P2 C32 C33 87.6(3) . . . . ?
Ru1 P2 C32 C37 -86.4(4) . . . . ?
Ru1 P2 C24 C25 24.4(2) . . . . ?
Ru1 C4 C5 C1 -62.83(14) . . . . ?
Ru1 C4 C3 C2 62.48(15) . . . . ?
Ru1 C5 C1 C2 -62.72(15) . . . . ?
Ru1 C1 C2 C3 -62.30(15) . . . . ?
Ru1 C2 C3 C4 -62.15(16) . . . . ?
Ru1 C3A C4A C5A -63.6(2) . . . . ?
Ru1 C3A C2A C1A 63.4(2) . . . . ?
Ru1 C4A C5A C1A -62.8(2) . . . . ?
Ru1 C5A C1A C2A -62.2(2) . . . . ?
Ru1 C1A C2A C3A -62.6(2) . . . . ?
P1 C26 C31 C30 -178.0(2) . . . . ?
P1 C26 C27 C28 177.7(3) . . . . ?
P1 C12 C17 C16 179.5(3) . . . . ?
P1 C12 C13 C14 -178.1(4) . . . . ?
P1 C25 C24 P2 -42.9(2) . . . . ?
P2 C18 C23 C22 178.5(2) . . . . ?
P2 C18 C19 C20 -179.4(4) . . . . ?
P2 C32 C33 C34 -174.7(3) . . . . ?
P2 C32 C37 C36 173.8(5) . . . . ?
C26 P1 C12 C17 -96.8(3) . . . . ?
C26 P1 C12 C13 84.6(3) . . . . ?
C26 P1 C25 C24 -79.8(2) . . . . ?
C26 C31 C30 C29 -0.2(5) . . . . ?
C26 C27 C28 C29 0.6(6) . . . . ?
C31 C26 C27 C28 -0.4(5) . . . . ?
C31 C30 C29 C28 0.4(5) . . . . ?
C12 P1 C26 C31 -148.3(2) . . . . ?
C12 P1 C26 C27 33.6(3) . . . . ?
C12 P1 C25 C24 174.71(19) . . . . ?
C12 C17 C16 C15 -1.0(7) . . . . ?
C12 C13 C14 C15 -1.9(8) . . . . ?
C18 P2 C32 C33 -142.3(3) . . . . ?
C18 P2 C32 C37 43.7(4) . . . . ?
C18 P2 C24 C25 -105.0(2) . . . . ?
C18 C23 C22 C21 1.3(5) . . . . ?
C18 C19 C20 C21 0.6(8) . . . . ?
C32 P2 C18 C23 -109.0(3) . . . . ?
C32 P2 C18 C19 70.4(3) . . . . ?
C32 P2 C24 C25 149.3(2) . . . . ?
C32 C33 C34 C35 0.2(7) . . . . ?
C32 C37 C36 C35 1.9(11) . . . . ?
C25 P1 C26 C31 105.5(2) . . . . ?
C25 P1 C26 C27 -72.6(3) . . . . ?
C25 P1 C12 C17 8.9(3) . . . . ?
C25 P1 C12 C13 -169.6(3) . . . . ?
C30 C29 C28 C27 -0.6(6) . . . . ?
C24 P2 C18 C23 144.0(2) . . . . ?
C24 P2 C18 C19 -36.6(4) . . . . ?
C24 P2 C32 C33 -34.2(3) . . . . ?
C24 P2 C32 C37 151.9(4) . . . . ?
C23 C18 C19 C20 0.0(7) . . . . ?
C23 C22 C21 C20 -0.6(6) . . . . ?
C27 C26 C31 C30 0.1(4) . . . . ?
C33 C32 C37 C36 -0.5(9) . . . . ?
C33 C34 C35 C36 1.1(8) . . . . ?
C22 C21 C20 C19 -0.3(8) . . . . ?
C17 C12 C13 C14 3.3(7) . . . . ?
C4 C5 C1 Ru1 62.72(15) . . . . ?
C4 C5 C1 C2 0.0 . . . . ?
C5 C4 C3 Ru1 -62.48(15) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C1 C2 Ru1 62.30(15) . . . . ?
C5 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 Ru1 62.15(16) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C3 C4 C5 Ru1 62.83(14) . . . . ?
C3 C4 C5 C1 0.0 . . . . ?
C19 C18 C23 C22 -1.0(5) . . . . ?
C34 C35 C36 C37 -2.1(10) . . . . ?
C13 C12 C17 C16 -1.9(6) . . . . ?
C16 C15 C14 C13 -1.1(8) . . . . ?
C37 C32 C33 C34 -0.5(7) . . . . ?
C14 C15 C16 C17 2.5(8) . . . . ?
C3A C4A C5A Ru1 62.8(2) . . . . ?
C3A C4A C5A C1A 0.0 . . . . ?
C4A C3A C2A Ru1 -63.4(2) . . . . ?
C4A C3A C2A C1A 0.0 . . . . ?
C4A C5A C1A Ru1 62.2(2) . . . . ?
C4A C5A C1A C2A 0.0 . . . . ?
C5A C1A C2A Ru1 62.6(2) . . . . ?
C5A C1A C2A C3A 0.0 . . . . ?
C2A C3A C4A Ru1 63.6(2) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.758
_oxdiff_exptl_absorpt_empirical_full_min 0.689
