# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_gk473a
_database_code_depnum_ccdc_archive 'CCDC 2278106'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2023-06-30 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;

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

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C69 H66 P2 Ru, 3(C H2 Cl2)'
_chemical_formula_sum            'C72 H72 Cl6 P2 Ru'
_chemical_formula_weight         1313.00

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 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                   8.9102(2)
_cell_length_b                   15.2917(4)
_cell_length_c                   46.4839(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.762(2)
_cell_angle_gamma                90
_cell_volume                     6333.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10844
_cell_measurement_theta_min      2.226
_cell_measurement_theta_max      26.72
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0094336
_diffrn_orient_matrix_UB_12      -0.0443101
_diffrn_orient_matrix_UB_13      -0.0041164
_diffrn_orient_matrix_UB_21      0.0060704
_diffrn_orient_matrix_UB_22      0.0130363
_diffrn_orient_matrix_UB_23      -0.0145801
_diffrn_orient_matrix_UB_31      0.0788185
_diffrn_orient_matrix_UB_32      0.0042823
_diffrn_orient_matrix_UB_33      0.0018148

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             2720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.097
_exptl_absorpt_coefficient_mu    0.594
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95865
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Sapphire3 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_reflns_number            143318
_diffrn_reflns_av_unetI/netI     0.1453
_diffrn_reflns_av_R_equivalents  0.1874
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_theta_min         1.871
_diffrn_reflns_theta_max         31.794
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             20731
_reflns_number_gt                12617
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1400P)²+65.0000P] 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         20731
_refine_ls_number_parameters     752
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1873
_refine_ls_R_factor_gt           0.1238
_refine_ls_wR_factor_ref         0.3455
_refine_ls_wR_factor_gt          0.3001
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
Ru1 Ru 0.61130(7) 0.04950(4) 0.68899(2) 0.02191(14) Uani 1 1 d . . . . .
P1 P 0.4528(2) 0.15398(12) 0.67020(4) 0.0224(4) Uani 1 1 d . . . . .
C1 C 0.7597(9) 0.0836(5) 0.51695(16) 0.0268(15) Uani 1 1 d . . . . .
H1 H 0.768841 0.113808 0.499201 0.032 Uiso 1 1 calc R U . . .
P2 P 0.4443(2) -0.06396(11) 0.69150(4) 0.0212(3) Uani 1 1 d . . . . .
C2 C 0.7509(9) 0.1333(5) 0.54217(16) 0.0255(14) Uani 1 1 d . . . . .
C3 C 0.7395(9) 0.0888(5) 0.56879(15) 0.0265(15) Uani 1 1 d . . . . .
H3 H 0.735707 0.122459 0.585940 0.032 Uiso 1 1 calc R U . . .
C4 C 0.7337(8) -0.0017(5) 0.57095(15) 0.0228(13) Uani 1 1 d . . . . .
C5 C 0.7223(8) -0.0480(5) 0.59708(14) 0.0234(13) Uani 1 1 d . . . . .
C6 C 0.7233(8) -0.1408(4) 0.59651(14) 0.0221(13) Uani 1 1 d . . . . .
H6 H 0.707861 -0.170855 0.614112 0.027 Uiso 1 1 calc R U . . .
C7 C 0.7450(10) -0.1902(5) 0.57221(15) 0.0304(17) Uani 1 1 d . . . . .
C8 C 0.7482(11) -0.2811(5) 0.57126(16) 0.0324(17) Uani 1 1 d . . . . .
H8 H 0.742656 -0.312532 0.588843 0.039 Uiso 1 1 calc R U . . .
C9 C 0.7592(14) -0.3280(6) 0.54586(18) 0.045(3) Uani 1 1 d . . . . .
C10 C 0.7652(13) -0.2824(6) 0.51931(19) 0.042(2) Uani 1 1 d . . . . .
H10 H 0.768315 -0.315207 0.501980 0.051 Uiso 1 1 calc R U . . .
C11 C 0.7667(12) -0.1932(5) 0.51764(17) 0.036(2) Uani 1 1 d . . . . .
C12 C 0.7682(11) -0.1458(5) 0.49174(16) 0.0325(17) Uani 1 1 d . . . . .
H12 H 0.769697 -0.177033 0.474071 0.039 Uiso 1 1 calc R U . . .
C13 C 0.7677(10) -0.0565(5) 0.49103(16) 0.0291(16) Uani 1 1 d . . . . .
H13 H 0.775507 -0.027571 0.473018 0.035 Uiso 1 1 calc R U . . .
C14 C 0.7559(9) -0.0060(5) 0.51629(15) 0.0239(14) Uani 1 1 d . . . . .
C15 C 0.7099(12) -0.0552(6) 0.5433(2) 0.0207(18) Uani 0.734(9) 1 d . U P A 1
C16 C 0.7965(11) -0.1397(6) 0.54524(19) 0.0223(17) Uani 0.734(9) 1 d . . P A 1
C17 C 0.5378(13) -0.0714(7) 0.5398(2) 0.029(2) Uani 0.734(9) 1 d . . P A 1
H17A H 0.518923 -0.110195 0.523404 0.043 Uiso 0.734(9) 1 calc R U P A 1
H17B H 0.486437 -0.015546 0.536626 0.043 Uiso 0.734(9) 1 calc R U P A 1
H17C H 0.499807 -0.098760 0.557380 0.043 Uiso 0.734(9) 1 calc R U P A 1
C18 C 0.9695(13) -0.1218(8) 0.5479(2) 0.028(2) Uani 0.734(9) 1 d . . P A 1
H18A H 1.004551 -0.094525 0.530084 0.042 Uiso 0.734(9) 1 calc R U P A 1
H18B H 1.022695 -0.177085 0.551000 0.042 Uiso 0.734(9) 1 calc R U P A 1
H18C H 0.989210 -0.082420 0.564115 0.042 Uiso 0.734(9) 1 calc R U P A 1
C15' C 0.790(4) -0.0547(18) 0.5447(6) 0.0207(18) Uani 0.266(9) 1 d . . P A 2
C16' C 0.691(3) -0.1404(18) 0.5437(5) 0.0223(17) Uani 0.266(9) 1 d . . P A 2
C17' C 0.519(4) -0.121(2) 0.5423(7) 0.029(2) Uani 0.266(9) 1 d . . P A 2
H17D H 0.463673 -0.175348 0.539894 0.043 Uiso 0.266(9) 1 calc R U P A 2
H17E H 0.497708 -0.081873 0.525940 0.043 Uiso 0.266(9) 1 calc R U P A 2
H17F H 0.489133 -0.091888 0.560149 0.043 Uiso 0.266(9) 1 calc R U P A 2
C18' C 0.958(4) -0.078(2) 0.5454(7) 0.028(2) Uani 0.266(9) 1 d . . P A 2
H18D H 1.017979 -0.024649 0.547519 0.042 Uiso 0.266(9) 1 calc R U P A 2
H18E H 0.984698 -0.107614 0.527442 0.042 Uiso 0.266(9) 1 calc R U P A 2
H18F H 0.979360 -0.117184 0.561696 0.042 Uiso 0.266(9) 1 calc R U P A 2
C20 C 0.7564(10) 0.2336(5) 0.54193(16) 0.0286(16) Uani 1 1 d . . . . .
C21 C 0.7580(14) 0.2711(6) 0.5118(2) 0.046(2) Uani 1 1 d . . . . .
H21A H 0.847775 0.250837 0.501860 0.069 Uiso 1 1 calc R U . . .
H21B H 0.758914 0.335154 0.512850 0.069 Uiso 1 1 calc R U . . .
H21C H 0.668162 0.251781 0.501196 0.069 Uiso 1 1 calc R U . . .
C22 C 0.6206(11) 0.2698(6) 0.5576(2) 0.041(2) Uani 1 1 d . . . . .
H22A H 0.528480 0.250058 0.547838 0.061 Uiso 1 1 calc R U . . .
H22B H 0.624369 0.333847 0.557448 0.061 Uiso 1 1 calc R U . . .
H22C H 0.621773 0.248789 0.577493 0.061 Uiso 1 1 calc R U . . .
C23 C 0.9007(11) 0.2637(6) 0.5578(2) 0.040(2) Uani 1 1 d . . . . .
H23A H 0.988447 0.238739 0.548320 0.061 Uiso 1 1 calc R U . . .
H23B H 0.898359 0.243710 0.577830 0.061 Uiso 1 1 calc R U . . .
H23C H 0.906791 0.327629 0.557345 0.061 Uiso 1 1 calc R U . . .
C51 C 0.6992(8) -0.0048(5) 0.62431(15) 0.0232(13) Uani 1 1 d . . . . .
C52 C 0.6623(8) 0.0164(4) 0.64839(15) 0.0216(13) Uani 1 1 d . . . . .
C90 C 0.7641(14) -0.4284(5) 0.54547(19) 0.043(2) Uani 1 1 d . . . . .
C91 C 0.763(2) -0.4679(6) 0.5758(2) 0.078(5) Uani 1 1 d . . . . .
H91A H 0.849062 -0.445999 0.586861 0.116 Uiso 1 1 calc R U . . .
H91B H 0.768371 -0.531775 0.574413 0.116 Uiso 1 1 calc R U . . .
H91C H 0.669744 -0.451206 0.585362 0.116 Uiso 1 1 calc R U . . .
C92 C 0.6295(16) -0.4624(6) 0.5281(2) 0.056(3) Uani 1 1 d . . . . .
H92A H 0.536464 -0.444418 0.537390 0.084 Uiso 1 1 calc R U . . .
H92B H 0.633752 -0.526350 0.527098 0.084 Uiso 1 1 calc R U . . .
H92C H 0.632102 -0.438152 0.508565 0.084 Uiso 1 1 calc R U . . .
C93 C 0.9096(18) -0.4578(7) 0.5311(3) 0.069(4) Uani 1 1 d . . . . .
H93A H 0.996031 -0.438348 0.542656 0.103 Uiso 1 1 calc R U . . .
H93B H 0.915021 -0.432002 0.511793 0.103 Uiso 1 1 calc R U . . .
H93C H 0.910794 -0.521671 0.529515 0.103 Uiso 1 1 calc R U . . .
C111 C 0.3308(8) 0.1288(5) 0.63917(16) 0.0239(14) Uani 1 1 d . . . . .
C112 C 0.3911(10) 0.1301(5) 0.61153(16) 0.0287(15) Uani 1 1 d . . . . .
H112 H 0.493702 0.144727 0.609061 0.034 Uiso 1 1 calc R U . . .
C113 C 0.3026(10) 0.1103(5) 0.58780(16) 0.0291(16) Uani 1 1 d . . . . .
H113 H 0.345046 0.110990 0.569160 0.035 Uiso 1 1 calc R U . . .
C114 C 0.1535(10) 0.0895(5) 0.59094(17) 0.0322(17) Uani 1 1 d . . . . .
H114 H 0.093116 0.077583 0.574409 0.039 Uiso 1 1 calc R U . . .
C115 C 0.0902(9) 0.0858(5) 0.61830(17) 0.0291(15) Uani 1 1 d . . . . .
H115 H -0.012196 0.070501 0.620616 0.035 Uiso 1 1 calc R U . . .
C116 C 0.1810(9) 0.1052(5) 0.64197(16) 0.0267(15) Uani 1 1 d . . . . .
H116 H 0.139400 0.102211 0.660658 0.032 Uiso 1 1 calc R U . . .
C121 C 0.3190(8) 0.2094(5) 0.69438(16) 0.0251(14) Uani 1 1 d . . . . .
C122 C 0.3317(9) 0.1993(5) 0.72409(16) 0.0269(15) Uani 1 1 d . . . . .
H122 H 0.408841 0.163019 0.731828 0.032 Uiso 1 1 calc R U . . .
C123 C 0.2349(10) 0.2408(5) 0.74249(18) 0.0315(17) Uani 1 1 d . . . . .
H123 H 0.248073 0.234077 0.762684 0.038 Uiso 1 1 calc R U . . .
C124 C 0.1195(10) 0.2917(5) 0.73200(19) 0.0354(18) Uani 1 1 d . . . . .
H124 H 0.051861 0.319346 0.744745 0.042 Uiso 1 1 calc R U . . .
C125 C 0.1031(11) 0.3021(6) 0.70200(19) 0.0375(19) Uani 1 1 d . . . . .
H125 H 0.024681 0.337788 0.694449 0.045 Uiso 1 1 calc R U . . .
C126 C 0.2001(9) 0.2609(5) 0.68350(18) 0.0309(16) Uani 1 1 d . . . . .
H126 H 0.186606 0.267218 0.663303 0.037 Uiso 1 1 calc R U . . .
C131 C 0.5627(9) 0.2485(5) 0.65594(16) 0.0265(15) Uani 1 1 d . . . . .
C132 C 0.7062(9) 0.2333(6) 0.64624(17) 0.0305(16) Uani 1 1 d . . . . .
H132 H 0.744130 0.175219 0.646169 0.037 Uiso 1 1 calc R U . . .
C133 C 0.7972(11) 0.3017(6) 0.63647(18) 0.0364(19) Uani 1 1 d . . . . .
H133 H 0.896648 0.290772 0.630289 0.044 Uiso 1 1 calc R U . . .
C134 C 0.7376(13) 0.3868(6) 0.63607(19) 0.045(2) Uani 1 1 d . . . . .
H134 H 0.797196 0.434218 0.629588 0.054 Uiso 1 1 calc R U . . .
C135 C 0.5925(13) 0.4018(6) 0.6451(2) 0.044(2) Uani 1 1 d . . . . .
H135 H 0.552267 0.459347 0.644305 0.052 Uiso 1 1 calc R U . . .
C136 C 0.5054(11) 0.3338(5) 0.65515(18) 0.0357(18) Uani 1 1 d . . . . .
H136 H 0.406412 0.344952 0.661553 0.043 Uiso 1 1 calc R U . . .
C211 C 0.2975(8) -0.0885(5) 0.66483(16) 0.0234(14) Uani 1 1 d . . . . .
C212 C 0.1543(9) -0.1154(5) 0.67149(16) 0.0269(15) Uani 1 1 d . . . . .
H212 H 0.123530 -0.115557 0.690974 0.032 Uiso 1 1 calc R U . . .
C213 C 0.0557(10) -0.1422(6) 0.6502(2) 0.0347(18) Uani 1 1 d . . . . .
H213 H -0.043133 -0.159267 0.655203 0.042 Uiso 1 1 calc R U . . .
C214 C 0.0986(9) -0.1444(5) 0.62170(17) 0.0294(15) Uani 1 1 d . . . . .
H214 H 0.030356 -0.163675 0.607161 0.035 Uiso 1 1 calc R U . . .
C215 C 0.2424(9) -0.1182(6) 0.61466(17) 0.0311(16) Uani 1 1 d . . . . .
H215 H 0.273225 -0.120005 0.595177 0.037 Uiso 1 1 calc R U . . .
C216 C 0.3416(9) -0.0895(5) 0.63583(16) 0.0256(14) Uani 1 1 d . . . . .
H216 H 0.439259 -0.070448 0.630805 0.031 Uiso 1 1 calc R U . . .
C221 C 0.5304(8) -0.1713(5) 0.69069(14) 0.0222(13) Uani 1 1 d . . . . .
C222 C 0.6672(9) -0.1861(5) 0.67853(17) 0.0293(16) Uani 1 1 d . . . . .
H222 H 0.727105 -0.137577 0.673058 0.035 Uiso 1 1 calc R U . . .
C223 C 0.7203(10) -0.2698(5) 0.67404(18) 0.0328(17) Uani 1 1 d . . . . .
H223 H 0.812058 -0.277565 0.664200 0.039 Uiso 1 1 calc R U . . .
C224 C 0.6431(11) -0.3424(5) 0.68352(19) 0.0364(19) Uani 1 1 d . . . . .
H224 H 0.683757 -0.399377 0.681267 0.044 Uiso 1 1 calc R U . . .
C225 C 0.5075(10) -0.3306(6) 0.69615(18) 0.0327(17) Uani 1 1 d . . . . .
H225 H 0.452652 -0.380115 0.702468 0.039 Uiso 1 1 calc R U . . .
C226 C 0.4482(10) -0.2479(5) 0.69996(17) 0.0307(16) Uani 1 1 d . . . . .
H226 H 0.353092 -0.241172 0.708689 0.037 Uiso 1 1 calc R U . . .
C231 C 0.3451(8) -0.0613(5) 0.72573(15) 0.0231(13) Uani 1 1 d . . . . .
C232 C 0.3982(10) -0.1072(5) 0.74981(17) 0.0319(17) Uani 1 1 d . . . . .
H232 H 0.482170 -0.145089 0.748203 0.038 Uiso 1 1 calc R U . . .
C233 C 0.3276(11) -0.0972(6) 0.77616(17) 0.0364(19) Uani 1 1 d . . . . .
H233 H 0.363729 -0.128666 0.792463 0.044 Uiso 1 1 calc R U . . .
C234 C 0.2048(11) -0.0418(6) 0.77893(18) 0.0370(19) Uani 1 1 d . . . . .
H234 H 0.157261 -0.035573 0.796985 0.044 Uiso 1 1 calc R U . . .
C235 C 0.1527(10) 0.0040(6) 0.75530(18) 0.0354(18) Uani 1 1 d . . . . .
H235 H 0.068396 0.041631 0.756901 0.042 Uiso 1 1 calc R U . . .
C236 C 0.2244(9) -0.0053(5) 0.72911(16) 0.0282(15) Uani 1 1 d . . . . .
H236 H 0.189591 0.027792 0.713053 0.034 Uiso 1 1 calc R U . . .
C501 C 0.8277(10) 0.1137(6) 0.70194(17) 0.0319(17) Uani 1 1 d . . . . .
H501 H 0.879950 0.151730 0.689395 0.038 Uiso 1 1 calc R U . . .
C502 C 0.8466(9) 0.0229(6) 0.7039(2) 0.0350(18) Uani 1 1 d . . . . .
H502 H 0.914653 -0.011120 0.693021 0.042 Uiso 1 1 calc R U . . .
C503 C 0.7467(10) -0.0096(6) 0.72491(18) 0.0347(18) Uani 1 1 d . . . . .
H503 H 0.735228 -0.069037 0.730406 0.042 Uiso 1 1 calc R U . . .
C504 C 0.6672(11) 0.0627(6) 0.73622(17) 0.0366(19) Uani 1 1 d . . . . .
H504 H 0.593689 0.060241 0.750804 0.044 Uiso 1 1 calc R U . . .
C505 C 0.7164(9) 0.1391(5) 0.72203(17) 0.0308(16) Uani 1 1 d . . . . .
H505 H 0.681541 0.196949 0.725298 0.037 Uiso 1 1 calc R U . . .
C01 C 0.2711(14) 0.3512(8) 0.5887(2) 0.053(3) Uani 1 1 d . . . . .
H01A H 0.375543 0.344571 0.595916 0.064 Uiso 1 1 calc R U . . .
H01B H 0.229219 0.291981 0.585509 0.064 Uiso 1 1 calc R U . . .
Cl11 Cl 0.1644(3) 0.40551(18) 0.61481(5) 0.0497(6) Uani 1 1 d . . . . .
Cl12 Cl 0.2717(4) 0.4082(2) 0.55607(6) 0.0628(8) Uani 1 1 d . . . . .
C02 C 0.1380(16) 0.6264(15) 0.6723(3) 0.076(5) Uiso 0.659(5) 1 d D . P B 1
H02A H 0.224241 0.586142 0.674687 0.091 Uiso 0.659(5) 1 calc R U P B 1
H02B H 0.173540 0.678546 0.661738 0.091 Uiso 0.659(5) 1 calc R U P B 1
Cl21 Cl 0.0780(7) 0.6588(4) 0.70607(13) 0.0848(11) Uani 0.659(5) 1 d D . P B 1
Cl22 Cl -0.0020(7) 0.5741(5) 0.65147(14) 0.0848(11) Uani 0.659(5) 1 d D . P B 1
C03 C 0.380(2) -0.311(3) 0.5852(6) 0.090(7) Uiso 0.391(7) 1 d D . P C 1
H03A H 0.442119 -0.345398 0.571842 0.108 Uiso 0.391(7) 1 calc R U P C 1
H03B H 0.406215 -0.248455 0.582887 0.108 Uiso 0.391(7) 1 calc R U P C 1
Cl31 Cl 0.1878(15) -0.3262(9) 0.5763(3) 0.1019(15) Uani 0.391(7) 1 d D . P C 1
Cl32 Cl 0.418(3) -0.344(2) 0.6209(5) 0.1019(15) Uani 0.391(7) 1 d D . P C 1
C2' C 0.151(4) 0.6181(17) 0.6632(8) 0.076(5) Uiso 0.341(5) 1 d D . P B 2
H2'A H 0.130277 0.670677 0.674912 0.091 Uiso 0.341(5) 1 calc R U P B 2
H2'B H 0.246317 0.627468 0.653062 0.091 Uiso 0.341(5) 1 calc R U P B 2
Cl23 Cl 0.0045(13) 0.6041(9) 0.6376(3) 0.0848(11) Uani 0.341(5) 1 d D . P B 2
Cl24 Cl 0.1681(12) 0.5257(8) 0.6861(2) 0.0848(11) Uani 0.341(5) 1 d D . P B 2
C3' C 0.262(2) -0.3606(18) 0.5939(3) 0.090(7) Uiso 0.609(7) 1 d D . P C 2
H3'A H 0.236939 -0.422813 0.590309 0.108 Uiso 0.609(7) 1 calc R U P C 2
H3'B H 0.172651 -0.331709 0.602037 0.108 Uiso 0.609(7) 1 calc R U P C 2
Cl33 Cl 0.416(2) -0.3532(15) 0.6186(3) 0.1019(15) Uani 0.609(7) 1 d D . P C 2
Cl34 Cl 0.3110(10) -0.3093(5) 0.56115(15) 0.1019(15) Uani 0.609(7) 1 d D . P C
2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C52 2.012(7) . ?
Ru1 C502 2.236(8) . ?
Ru1 C503 2.238(8) . ?
Ru1 C501 2.239(9) . ?
Ru1 C505 2.253(8) . ?
Ru1 C504 2.254(8) . ?
Ru1 P2 2.2899(19) . ?
Ru1 P1 2.297(2) . ?
P1 C111 1.835(7) . ?
P1 C121 1.854(8) . ?
P1 C131 1.872(8) . ?
C1 C14 1.370(10) . ?
C1 C2 1.400(10) . ?
C1 H1 0.9500 . ?
P2 C221 1.813(7) . ?
P2 C211 1.829(7) . ?
P2 C231 1.831(7) . ?
C2 C3 1.416(10) . ?
C2 C20 1.535(10) . ?
C3 C4 1.389(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.410(10) . ?
C4 C15 1.538(11) . ?
C4 C15' 1.55(3) . ?
C5 C6 1.420(10) . ?
C5 C51 1.445(10) . ?
C6 C7 1.374(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(11) . ?
C7 C16 1.546(12) . ?
C7 C16' 1.60(3) . ?
C8 C9 1.386(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.419(12) . ?
C9 C90 1.536(12) . ?
C10 C11 1.365(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.406(11) . ?
C11 C16 1.542(12) . ?
C11 C16' 1.61(3) . ?
C12 C13 1.367(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.410(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.523(12) . ?
C14 C15' 1.54(3) . ?
C15 C16 1.507(14) . ?
C15 C17 1.560(16) . ?
C16 C18 1.569(15) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15' C18' 1.54(5) . ?
C15' C16' 1.58(4) . ?
C16' C17' 1.56(4) . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C20 C21 1.514(12) . ?
C20 C22 1.524(12) . ?
C20 C23 1.544(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C51 C52 1.215(10) . ?
C90 C92 1.528(16) . ?
C90 C91 1.532(12) . ?
C90 C93 1.535(18) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C111 C116 1.391(11) . ?
C111 C112 1.399(11) . ?
C112 C113 1.381(11) . ?
C112 H112 0.9500 . ?
C113 C114 1.375(12) . ?
C113 H113 0.9500 . ?
C114 C115 1.399(11) . ?
C114 H114 0.9500 . ?
C115 C116 1.389(11) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.393(11) . ?
C121 C126 1.408(10) . ?
C122 C123 1.378(11) . ?
C122 H122 0.9500 . ?
C123 C124 1.374(12) . ?
C123 H123 0.9500 . ?
C124 C125 1.409(13) . ?
C124 H124 0.9500 . ?
C125 C126 1.380(11) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C132 1.381(11) . ?
C131 C136 1.402(11) . ?
C132 C133 1.403(12) . ?
C132 H132 0.9500 . ?
C133 C134 1.406(14) . ?
C133 H133 0.9500 . ?
C134 C135 1.383(16) . ?
C134 H134 0.9500 . ?
C135 C136 1.383(13) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C211 C212 1.380(11) . ?
C211 C216 1.409(10) . ?
C212 C213 1.375(11) . ?
C212 H212 0.9500 . ?
C213 C214 1.386(12) . ?
C213 H213 0.9500 . ?
C214 C215 1.386(11) . ?
C214 H214 0.9500 . ?
C215 C216 1.386(10) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C222 1.370(10) . ?
C221 C226 1.449(11) . ?
C222 C223 1.381(11) . ?
C222 H222 0.9500 . ?
C223 C224 1.381(12) . ?
C223 H223 0.9500 . ?
C224 C225 1.362(13) . ?
C224 H224 0.9500 . ?
C225 C226 1.383(12) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C236 1.386(11) . ?
C231 C232 1.399(10) . ?
C232 C233 1.393(12) . ?
C232 H232 0.9500 . ?
C233 C234 1.391(14) . ?
C233 H233 0.9500 . ?
C234 C235 1.378(13) . ?
C234 H234 0.9500 . ?
C235 C236 1.389(10) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C501 C502 1.402(13) . ?
C501 C505 1.425(12) . ?
C501 H501 0.9500 . ?
C502 C503 1.420(13) . ?
C502 H502 0.9500 . ?
C503 C504 1.418(12) . ?
C503 H503 0.9500 . ?
C504 C505 1.414(13) . ?
C504 H504 0.9500 . ?
C505 H505 0.9500 . ?
C01 Cl12 1.750(12) . ?
C01 Cl11 1.759(11) . ?
C01 H01A 0.9900 . ?
C01 H01B 0.9900 . ?
C02 Cl21 1.737(9) . ?
C02 Cl22 1.760(9) . ?
C02 H02A 0.9900 . ?
C02 H02B 0.9900 . ?
C03 Cl32 1.765(10) . ?
C03 Cl31 1.769(10) . ?
C03 H03A 0.9900 . ?
C03 H03B 0.9900 . ?
C2' Cl23 1.763(10) . ?
C2' Cl24 1.776(10) . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
C3' Cl34 1.772(10) . ?
C3' Cl33 1.781(10) . ?
C3' H3'A 0.9900 . ?
C3' H3'B 0.9900 . ?

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
C52 Ru1 C502 91.3(3) . . ?
C52 Ru1 C503 118.2(3) . . ?
C502 Ru1 C503 37.0(3) . . ?
C52 Ru1 C501 99.1(3) . . ?
C502 Ru1 C501 36.5(3) . . ?
C503 Ru1 C501 61.5(3) . . ?
C52 Ru1 C505 134.1(3) . . ?
C502 Ru1 C505 61.3(3) . . ?
C503 Ru1 C505 61.4(3) . . ?
C501 Ru1 C505 37.0(3) . . ?
C52 Ru1 C504 152.4(3) . . ?
C502 Ru1 C504 61.3(3) . . ?
C503 Ru1 C504 36.8(3) . . ?
C501 Ru1 C504 61.3(3) . . ?
C505 Ru1 C504 36.6(3) . . ?
C52 Ru1 P2 90.7(2) . . ?
C502 Ru1 P2 117.0(3) . . ?
C503 Ru1 P2 90.0(2) . . ?
C501 Ru1 P2 151.2(2) . . ?
C505 Ru1 P2 133.7(2) . . ?
C504 Ru1 P2 98.8(3) . . ?
C52 Ru1 P1 87.9(2) . . ?
C502 Ru1 P1 144.4(3) . . ?
C503 Ru1 P1 152.5(2) . . ?
C501 Ru1 P1 108.7(2) . . ?
C505 Ru1 P1 94.8(2) . . ?
C504 Ru1 P1 115.8(2) . . ?
P2 Ru1 P1 98.61(7) . . ?
C111 P1 C121 101.2(3) . . ?
C111 P1 C131 101.0(3) . . ?
C121 P1 C131 101.9(4) . . ?
C111 P1 Ru1 120.5(2) . . ?
C121 P1 Ru1 119.0(2) . . ?
C131 P1 Ru1 110.5(3) . . ?
C14 C1 C2 124.0(7) . . ?
C14 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C221 P2 C211 95.7(3) . . ?
C221 P2 C231 104.3(3) . . ?
C211 P2 C231 104.2(3) . . ?
C221 P2 Ru1 114.2(2) . . ?
C211 P2 Ru1 125.5(2) . . ?
C231 P2 Ru1 110.4(2) . . ?
C1 C2 C3 118.5(7) . . ?
C1 C2 C20 122.3(6) . . ?
C3 C2 C20 119.2(6) . . ?
C4 C3 C2 123.0(6) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C3 C4 C5 124.4(6) . . ?
C3 C4 C15 118.3(7) . . ?
C5 C4 C15 116.3(7) . . ?
C3 C4 C15' 116.8(12) . . ?
C5 C4 C15' 116.3(12) . . ?
C4 C5 C6 119.0(6) . . ?
C4 C5 C51 122.6(7) . . ?
C6 C5 C51 118.3(6) . . ?
C7 C6 C5 124.4(6) . . ?
C7 C6 H6 117.8 . . ?
C5 C6 H6 117.8 . . ?
C6 C7 C8 125.3(7) . . ?
C6 C7 C16 116.0(7) . . ?
C8 C7 C16 117.8(7) . . ?
C6 C7 C16' 112.1(11) . . ?
C8 C7 C16' 117.1(11) . . ?
C9 C8 C7 123.1(7) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C8 C9 C10 119.4(8) . . ?
C8 C9 C90 122.0(7) . . ?
C10 C9 C90 118.7(8) . . ?
C11 C10 C9 122.7(8) . . ?
C11 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C10 C11 C12 124.3(7) . . ?
C10 C11 C16 119.0(8) . . ?
C12 C11 C16 115.8(7) . . ?
C10 C11 C16' 117.0(12) . . ?
C12 C11 C16' 113.2(12) . . ?
C13 C12 C11 122.4(7) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C14 121.8(7) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C1 C14 C13 124.3(7) . . ?
C1 C14 C15 118.9(7) . . ?
C13 C14 C15 116.0(7) . . ?
C1 C14 C15' 117.3(12) . . ?
C13 C14 C15' 115.6(11) . . ?
C16 C15 C14 109.4(8) . . ?
C16 C15 C4 109.9(8) . . ?
C14 C15 C4 113.0(7) . . ?
C16 C15 C17 111.8(8) . . ?
C14 C15 C17 105.7(8) . . ?
C4 C15 C17 107.1(8) . . ?
C15 C16 C11 108.8(8) . . ?
C15 C16 C7 108.7(7) . . ?
C11 C16 C7 111.1(7) . . ?
C15 C16 C18 110.8(9) . . ?
C11 C16 C18 108.4(8) . . ?
C7 C16 C18 109.0(8) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C18' C15' C14 108(2) . . ?
C18' C15' C4 115(2) . . ?
C14 C15' C4 111.0(18) . . ?
C18' C15' C16' 110(2) . . ?
C14 C15' C16' 106(2) . . ?
C4 C15' C16' 106(2) . . ?
C17' C16' C15' 113(2) . . ?
C17' C16' C7 114(2) . . ?
C15' C16' C7 102.0(19) . . ?
C17' C16' C11 119(2) . . ?
C15' C16' C11 101.6(19) . . ?
C7 C16' C11 105.1(16) . . ?
C16' C17' H17D 109.5 . . ?
C16' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C16' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C15' C18' H18D 109.5 . . ?
C15' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C15' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C21 C20 C22 108.7(8) . . ?
C21 C20 C2 112.8(6) . . ?
C22 C20 C2 109.5(7) . . ?
C21 C20 C23 108.1(8) . . ?
C22 C20 C23 108.9(7) . . ?
C2 C20 C23 108.7(7) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C52 C51 C5 166.5(8) . . ?
C51 C52 Ru1 177.1(7) . . ?
C92 C90 C91 109.7(10) . . ?
C92 C90 C93 109.3(9) . . ?
C91 C90 C93 107.7(10) . . ?
C92 C90 C9 108.9(9) . . ?
C91 C90 C9 112.5(7) . . ?
C93 C90 C9 108.8(9) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C116 C111 C112 118.0(7) . . ?
C116 C111 P1 122.7(6) . . ?
C112 C111 P1 119.3(6) . . ?
C113 C112 C111 120.6(8) . . ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C114 C113 C112 120.5(7) . . ?
C114 C113 H113 119.7 . . ?
C112 C113 H113 119.7 . . ?
C113 C114 C115 120.5(7) . . ?
C113 C114 H114 119.8 . . ?
C115 C114 H114 119.8 . . ?
C116 C115 C114 118.3(7) . . ?
C116 C115 H115 120.8 . . ?
C114 C115 H115 120.8 . . ?
C115 C116 C111 122.0(7) . . ?
C115 C116 H116 119.0 . . ?
C111 C116 H116 119.0 . . ?
C122 C121 C126 118.0(7) . . ?
C122 C121 P1 120.4(6) . . ?
C126 C121 P1 121.6(6) . . ?
C123 C122 C121 121.4(7) . . ?
C123 C122 H122 119.3 . . ?
C121 C122 H122 119.3 . . ?
C124 C123 C122 120.8(8) . . ?
C124 C123 H123 119.6 . . ?
C122 C123 H123 119.6 . . ?
C123 C124 C125 118.8(8) . . ?
C123 C124 H124 120.6 . . ?
C125 C124 H124 120.6 . . ?
C126 C125 C124 120.5(8) . . ?
C126 C125 H125 119.8 . . ?
C124 C125 H125 119.8 . . ?
C125 C126 C121 120.4(8) . . ?
C125 C126 H126 119.8 . . ?
C121 C126 H126 119.8 . . ?
C132 C131 C136 119.1(8) . . ?
C132 C131 P1 118.5(6) . . ?
C136 C131 P1 122.4(7) . . ?
C131 C132 C133 121.5(8) . . ?
C131 C132 H132 119.3 . . ?
C133 C132 H132 119.3 . . ?
C132 C133 C134 118.4(9) . . ?
C132 C133 H133 120.8 . . ?
C134 C133 H133 120.8 . . ?
C135 C134 C133 120.3(8) . . ?
C135 C134 H134 119.9 . . ?
C133 C134 H134 119.9 . . ?
C136 C135 C134 120.5(9) . . ?
C136 C135 H135 119.7 . . ?
C134 C135 H135 119.7 . . ?
C135 C136 C131 120.2(9) . . ?
C135 C136 H136 119.9 . . ?
C131 C136 H136 119.9 . . ?
C212 C211 C216 118.8(7) . . ?
C212 C211 P2 124.4(6) . . ?
C216 C211 P2 116.4(6) . . ?
C213 C212 C211 120.8(7) . . ?
C213 C212 H212 119.6 . . ?
C211 C212 H212 119.6 . . ?
C212 C213 C214 120.9(8) . . ?
C212 C213 H213 119.6 . . ?
C214 C213 H213 119.6 . . ?
C215 C214 C213 119.1(7) . . ?
C215 C214 H214 120.4 . . ?
C213 C214 H214 120.4 . . ?
C216 C215 C214 120.4(7) . . ?
C216 C215 H215 119.8 . . ?
C214 C215 H215 119.8 . . ?
C215 C216 C211 120.0(7) . . ?
C215 C216 H216 120.0 . . ?
C211 C216 H216 120.0 . . ?
C222 C221 C226 116.5(7) . . ?
C222 C221 P2 122.5(6) . . ?
C226 C221 P2 120.6(6) . . ?
C221 C222 C223 121.5(8) . . ?
C221 C222 H222 119.2 . . ?
C223 C222 H222 119.2 . . ?
C222 C223 C224 121.6(8) . . ?
C222 C223 H223 119.2 . . ?
C224 C223 H223 119.2 . . ?
C225 C224 C223 118.6(8) . . ?
C225 C224 H224 120.7 . . ?
C223 C224 H224 120.7 . . ?
C224 C225 C226 121.2(8) . . ?
C224 C225 H225 119.4 . . ?
C226 C225 H225 119.4 . . ?
C225 C226 C221 120.3(8) . . ?
C225 C226 H226 119.8 . . ?
C221 C226 H226 119.8 . . ?
C236 C231 C232 118.3(7) . . ?
C236 C231 P2 119.8(5) . . ?
C232 C231 P2 121.5(6) . . ?
C233 C232 C231 119.8(8) . . ?
C233 C232 H232 120.1 . . ?
C231 C232 H232 120.1 . . ?
C234 C233 C232 120.9(8) . . ?
C234 C233 H233 119.6 . . ?
C232 C233 H233 119.6 . . ?
C235 C234 C233 119.5(8) . . ?
C235 C234 H234 120.2 . . ?
C233 C234 H234 120.2 . . ?
C234 C235 C236 119.5(8) . . ?
C234 C235 H235 120.2 . . ?
C236 C235 H235 120.2 . . ?
C231 C236 C235 121.9(8) . . ?
C231 C236 H236 119.0 . . ?
C235 C236 H236 119.0 . . ?
C502 C501 C505 108.2(8) . . ?
C502 C501 Ru1 71.7(5) . . ?
C505 C501 Ru1 72.0(5) . . ?
C502 C501 H501 125.9 . . ?
C505 C501 H501 125.9 . . ?
Ru1 C501 H501 122.1 . . ?
C501 C502 C503 108.4(7) . . ?
C501 C502 Ru1 71.8(5) . . ?
C503 C502 Ru1 71.5(5) . . ?
C501 C502 H502 125.8 . . ?
C503 C502 H502 125.8 . . ?
Ru1 C502 H502 122.5 . . ?
C504 C503 C502 107.6(8) . . ?
C504 C503 Ru1 72.2(5) . . ?
C502 C503 Ru1 71.5(5) . . ?
C504 C503 H503 126.2 . . ?
C502 C503 H503 126.2 . . ?
Ru1 C503 H503 121.9 . . ?
C505 C504 C503 108.2(8) . . ?
C505 C504 Ru1 71.7(5) . . ?
C503 C504 Ru1 71.0(5) . . ?
C505 C504 H504 125.9 . . ?
C503 C504 H504 125.9 . . ?
Ru1 C504 H504 123.1 . . ?
C504 C505 C501 107.6(7) . . ?
C504 C505 Ru1 71.7(5) . . ?
C501 C505 Ru1 71.0(5) . . ?
C504 C505 H505 126.2 . . ?
C501 C505 H505 126.2 . . ?
Ru1 C505 H505 122.8 . . ?
Cl12 C01 Cl11 111.8(6) . . ?
Cl12 C01 H01A 109.3 . . ?
Cl11 C01 H01A 109.3 . . ?
Cl12 C01 H01B 109.3 . . ?
Cl11 C01 H01B 109.3 . . ?
H01A C01 H01B 107.9 . . ?
Cl21 C02 Cl22 113.7(7) . . ?
Cl21 C02 H02A 108.8 . . ?
Cl22 C02 H02A 108.8 . . ?
Cl21 C02 H02B 108.8 . . ?
Cl22 C02 H02B 108.8 . . ?
H02A C02 H02B 107.7 . . ?
Cl32 C03 Cl31 110.8(9) . . ?
Cl32 C03 H03A 109.5 . . ?
Cl31 C03 H03A 109.5 . . ?
Cl32 C03 H03B 109.5 . . ?
Cl31 C03 H03B 109.5 . . ?
H03A C03 H03B 108.1 . . ?
Cl23 C2' Cl24 111.5(8) . . ?
Cl23 C2' H2'A 109.3 . . ?
Cl24 C2' H2'A 109.3 . . ?
Cl23 C2' H2'B 109.3 . . ?
Cl24 C2' H2'B 109.3 . . ?
H2'A C2' H2'B 108.0 . . ?
Cl34 C3' Cl33 109.3(8) . . ?
Cl34 C3' H3'A 109.8 . . ?
Cl33 C3' H3'A 109.8 . . ?
Cl34 C3' H3'B 109.8 . . ?
Cl33 C3' H3'B 109.8 . . ?
H3'A C3' H3'B 108.3 . . ?

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
C14 C1 C2 C3 0.9(13) . . . . ?
C14 C1 C2 C20 179.7(8) . . . . ?
C1 C2 C3 C4 -1.3(12) . . . . ?
C20 C2 C3 C4 179.9(8) . . . . ?
C2 C3 C4 C5 -180.0(8) . . . . ?
C2 C3 C4 C15 -11.3(12) . . . . ?
C2 C3 C4 C15' 18.9(17) . . . . ?
C3 C4 C5 C6 -177.5(7) . . . . ?
C15 C4 C5 C6 13.6(11) . . . . ?
C15' C4 C5 C6 -16.3(16) . . . . ?
C3 C4 C5 C51 6.9(12) . . . . ?
C15 C4 C5 C51 -162.0(8) . . . . ?
C15' C4 C5 C51 168.1(15) . . . . ?
C4 C5 C6 C7 4.7(12) . . . . ?
C51 C5 C6 C7 -179.5(8) . . . . ?
C5 C6 C7 C8 179.2(8) . . . . ?
C5 C6 C7 C16 10.1(12) . . . . ?
C5 C6 C7 C16' -27.9(16) . . . . ?
C6 C7 C8 C9 175.0(10) . . . . ?
C16 C7 C8 C9 -16.2(15) . . . . ?
C16' C7 C8 C9 23.2(18) . . . . ?
C7 C8 C9 C10 -1.0(17) . . . . ?
C7 C8 C9 C90 179.4(10) . . . . ?
C8 C9 C10 C11 2.7(18) . . . . ?
C90 C9 C10 C11 -177.7(11) . . . . ?
C9 C10 C11 C12 -178.1(11) . . . . ?
C9 C10 C11 C16 13.3(17) . . . . ?
C9 C10 C11 C16' -26.1(19) . . . . ?
C10 C11 C12 C13 179.1(10) . . . . ?
C16 C11 C12 C13 -11.9(14) . . . . ?
C16' C11 C12 C13 26.2(17) . . . . ?
C11 C12 C13 C14 -4.1(15) . . . . ?
C2 C1 C14 C13 -178.7(8) . . . . ?
C2 C1 C14 C15 12.2(13) . . . . ?
C2 C1 C14 C15' -18.4(18) . . . . ?
C12 C13 C14 C1 177.8(9) . . . . ?
C12 C13 C14 C15 -12.8(13) . . . . ?
C12 C13 C14 C15' 17.2(18) . . . . ?
C1 C14 C15 C16 -145.8(8) . . . . ?
C13 C14 C15 C16 44.2(11) . . . . ?
C1 C14 C15 C4 -23.0(12) . . . . ?
C13 C14 C15 C4 167.0(8) . . . . ?
C1 C14 C15 C17 93.7(9) . . . . ?
C13 C14 C15 C17 -76.3(9) . . . . ?
C3 C4 C15 C16 145.0(8) . . . . ?
C5 C4 C15 C16 -45.4(11) . . . . ?
C3 C4 C15 C14 22.5(12) . . . . ?
C5 C4 C15 C14 -167.9(7) . . . . ?
C3 C4 C15 C17 -93.4(9) . . . . ?
C5 C4 C15 C17 76.2(9) . . . . ?
C14 C15 C16 C11 -57.2(10) . . . . ?
C4 C15 C16 C11 178.2(7) . . . . ?
C17 C15 C16 C11 59.5(10) . . . . ?
C14 C15 C16 C7 -178.3(7) . . . . ?
C4 C15 C16 C7 57.1(10) . . . . ?
C17 C15 C16 C7 -61.6(10) . . . . ?
C14 C15 C16 C18 61.9(10) . . . . ?
C4 C15 C16 C18 -62.7(10) . . . . ?
C17 C15 C16 C18 178.5(8) . . . . ?
C10 C11 C16 C15 -147.5(10) . . . . ?
C12 C11 C16 C15 42.9(12) . . . . ?
C10 C11 C16 C7 -27.9(13) . . . . ?
C12 C11 C16 C7 162.5(9) . . . . ?
C10 C11 C16 C18 91.9(12) . . . . ?
C12 C11 C16 C18 -77.7(11) . . . . ?
C6 C7 C16 C15 -41.4(11) . . . . ?
C8 C7 C16 C15 148.7(9) . . . . ?
C6 C7 C16 C11 -161.0(8) . . . . ?
C8 C7 C16 C11 29.1(12) . . . . ?
C6 C7 C16 C18 79.6(10) . . . . ?
C8 C7 C16 C18 -90.3(10) . . . . ?
C1 C14 C15' C18' -94(2) . . . . ?
C13 C14 C15' C18' 67(2) . . . . ?
C1 C14 C15' C4 33(2) . . . . ?
C13 C14 C15' C4 -164.9(13) . . . . ?
C1 C14 C15' C16' 147.2(15) . . . . ?
C13 C14 C15' C16' -51(2) . . . . ?
C3 C4 C15' C18' 90(2) . . . . ?
C5 C4 C15' C18' -72(2) . . . . ?
C3 C4 C15' C14 -33(2) . . . . ?
C5 C4 C15' C14 164.1(13) . . . . ?
C3 C4 C15' C16' -147.4(16) . . . . ?
C5 C4 C15' C16' 50(2) . . . . ?
C18' C15' C16' C17' -179(2) . . . . ?
C14 C15' C16' C17' -62(3) . . . . ?
C4 C15' C16' C17' 56(3) . . . . ?
C18' C15' C16' C7 58(2) . . . . ?
C14 C15' C16' C7 174.9(16) . . . . ?
C4 C15' C16' C7 -67(2) . . . . ?
C18' C15' C16' C11 -50(3) . . . . ?
C14 C15' C16' C11 67(2) . . . . ?
C4 C15' C16' C11 -175.7(16) . . . . ?
C6 C7 C16' C17' -63(2) . . . . ?
C8 C7 C16' C17' 92(2) . . . . ?
C6 C7 C16' C15' 58.4(19) . . . . ?
C8 C7 C16' C15' -146.2(15) . . . . ?
C6 C7 C16' C11 164.1(11) . . . . ?
C8 C7 C16' C11 -41(2) . . . . ?
C10 C11 C16' C17' -88(2) . . . . ?
C12 C11 C16' C17' 68(3) . . . . ?
C10 C11 C16' C15' 148.1(16) . . . . ?
C12 C11 C16' C15' -57(2) . . . . ?
C10 C11 C16' C7 42(2) . . . . ?
C12 C11 C16' C7 -162.8(12) . . . . ?
C1 C2 C20 C21 5.2(12) . . . . ?
C3 C2 C20 C21 -176.1(8) . . . . ?
C1 C2 C20 C22 126.3(9) . . . . ?
C3 C2 C20 C22 -55.0(10) . . . . ?
C1 C2 C20 C23 -114.8(9) . . . . ?
C3 C2 C20 C23 64.0(10) . . . . ?
C4 C5 C51 C52 145(3) . . . . ?
C6 C5 C51 C52 -31(4) . . . . ?
C8 C9 C90 C92 119.2(12) . . . . ?
C10 C9 C90 C92 -60.4(14) . . . . ?
C8 C9 C90 C91 -2.6(17) . . . . ?
C10 C9 C90 C91 177.8(12) . . . . ?
C8 C9 C90 C93 -121.7(12) . . . . ?
C10 C9 C90 C93 58.7(14) . . . . ?
C121 P1 C111 C116 -36.0(7) . . . . ?
C131 P1 C111 C116 -140.6(6) . . . . ?
Ru1 P1 C111 C116 97.6(6) . . . . ?
C121 P1 C111 C112 146.4(6) . . . . ?
C131 P1 C111 C112 41.8(6) . . . . ?
Ru1 P1 C111 C112 -80.0(6) . . . . ?
C116 C111 C112 C113 1.4(11) . . . . ?
P1 C111 C112 C113 179.1(6) . . . . ?
C111 C112 C113 C114 0.4(11) . . . . ?
C112 C113 C114 C115 -1.7(12) . . . . ?
C113 C114 C115 C116 1.2(12) . . . . ?
C114 C115 C116 C111 0.8(12) . . . . ?
C112 C111 C116 C115 -2.0(11) . . . . ?
P1 C111 C116 C115 -179.6(6) . . . . ?
C111 P1 C121 C122 145.5(6) . . . . ?
C131 P1 C121 C122 -110.6(7) . . . . ?
Ru1 P1 C121 C122 11.1(7) . . . . ?
C111 P1 C121 C126 -32.9(7) . . . . ?
C131 P1 C121 C126 71.0(7) . . . . ?
Ru1 P1 C121 C126 -167.4(6) . . . . ?
C126 C121 C122 C123 -2.4(12) . . . . ?
P1 C121 C122 C123 179.1(6) . . . . ?
C121 C122 C123 C124 1.9(13) . . . . ?
C122 C123 C124 C125 -1.1(13) . . . . ?
C123 C124 C125 C126 0.9(14) . . . . ?
C124 C125 C126 C121 -1.5(14) . . . . ?
C122 C121 C126 C125 2.2(12) . . . . ?
P1 C121 C126 C125 -179.3(7) . . . . ?
C111 P1 C131 C132 -100.5(6) . . . . ?
C121 P1 C131 C132 155.4(6) . . . . ?
Ru1 P1 C131 C132 28.1(7) . . . . ?
C111 P1 C131 C136 80.3(7) . . . . ?
C121 P1 C131 C136 -23.7(7) . . . . ?
Ru1 P1 C131 C136 -151.1(6) . . . . ?
C136 C131 C132 C133 2.0(12) . . . . ?
P1 C131 C132 C133 -177.1(6) . . . . ?
C131 C132 C133 C134 -1.6(12) . . . . ?
C132 C133 C134 C135 -0.2(13) . . . . ?
C133 C134 C135 C136 1.4(14) . . . . ?
C134 C135 C136 C131 -1.0(13) . . . . ?
C132 C131 C136 C135 -0.7(12) . . . . ?
P1 C131 C136 C135 178.4(7) . . . . ?
C221 P2 C211 C212 95.0(7) . . . . ?
C231 P2 C211 C212 -11.4(7) . . . . ?
Ru1 P2 C211 C212 -139.8(6) . . . . ?
C221 P2 C211 C216 -77.2(6) . . . . ?
C231 P2 C211 C216 176.4(6) . . . . ?
Ru1 P2 C211 C216 48.0(7) . . . . ?
C216 C211 C212 C213 -0.5(12) . . . . ?
P2 C211 C212 C213 -172.5(6) . . . . ?
C211 C212 C213 C214 1.4(13) . . . . ?
C212 C213 C214 C215 -0.8(13) . . . . ?
C213 C214 C215 C216 -0.5(13) . . . . ?
C214 C215 C216 C211 1.3(12) . . . . ?
C212 C211 C216 C215 -0.8(11) . . . . ?
P2 C211 C216 C215 171.8(6) . . . . ?
C211 P2 C221 C222 108.5(7) . . . . ?
C231 P2 C221 C222 -145.3(6) . . . . ?
Ru1 P2 C221 C222 -24.7(7) . . . . ?
C211 P2 C221 C226 -64.1(6) . . . . ?
C231 P2 C221 C226 42.1(6) . . . . ?
Ru1 P2 C221 C226 162.8(5) . . . . ?
C226 C221 C222 C223 3.2(12) . . . . ?
P2 C221 C222 C223 -169.6(7) . . . . ?
C221 C222 C223 C224 -4.9(14) . . . . ?
C222 C223 C224 C225 3.7(14) . . . . ?
C223 C224 C225 C226 -1.0(13) . . . . ?
C224 C225 C226 C221 -0.5(13) . . . . ?
C222 C221 C226 C225 -0.6(11) . . . . ?
P2 C221 C226 C225 172.4(6) . . . . ?
C221 P2 C231 C236 -156.1(6) . . . . ?
C211 P2 C231 C236 -56.3(7) . . . . ?
Ru1 P2 C231 C236 80.8(6) . . . . ?
C221 P2 C231 C232 31.3(7) . . . . ?
C211 P2 C231 C232 131.1(7) . . . . ?
Ru1 P2 C231 C232 -91.8(6) . . . . ?
C236 C231 C232 C233 1.4(12) . . . . ?
P2 C231 C232 C233 174.1(7) . . . . ?
C231 C232 C233 C234 -0.2(13) . . . . ?
C232 C233 C234 C235 -0.2(13) . . . . ?
C233 C234 C235 C236 -0.6(13) . . . . ?
C232 C231 C236 C235 -2.2(12) . . . . ?
P2 C231 C236 C235 -175.0(7) . . . . ?
C234 C235 C236 C231 1.8(13) . . . . ?
C505 C501 C502 C503 0.6(9) . . . . ?
Ru1 C501 C502 C503 -62.6(6) . . . . ?
C505 C501 C502 Ru1 63.2(6) . . . . ?
C501 C502 C503 C504 -0.8(10) . . . . ?
Ru1 C502 C503 C504 -63.6(6) . . . . ?
C501 C502 C503 Ru1 62.8(6) . . . . ?
C502 C503 C504 C505 0.7(10) . . . . ?
Ru1 C503 C504 C505 -62.4(6) . . . . ?
C502 C503 C504 Ru1 63.1(6) . . . . ?
C503 C504 C505 C501 -0.3(10) . . . . ?
Ru1 C504 C505 C501 -62.3(6) . . . . ?
C503 C504 C505 Ru1 62.0(6) . . . . ?
C502 C501 C505 C504 -0.2(9) . . . . ?
Ru1 C501 C505 C504 62.8(6) . . . . ?
C502 C501 C505 Ru1 -63.0(6) . . . . ?

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
C226 H226 Cl21^a 0.95 2.89 3.609(10) 133.3 1_545 yes
C02^a H02B^a Cl32^a 0.99 2.93 3.51(4) 118.2 1_565 yes
C2'^b H2'B^b Cl33^b 0.99 2.23 3.19(5) 162.5 1_565 yes
C3'^b H3'A^b Cl11 0.99 2.94 3.81(2) 147.5 1_545 yes
C3'^b H3'B^b Cl23^b 0.99 2.45 3.13(2) 125.5 1_545 yes

_refine_diff_density_max         2.827
_refine_diff_density_min         -1.982
_refine_diff_density_rms         0.177

####################################################################### 
# 
# 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_gk604_auto
_database_code_depnum_ccdc_archive 'CCDC 2278111'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2023-06-30 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;
_audit_creation_date             2023-06-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H90 P2 Ru Si, C H2 Cl2'
_chemical_formula_sum            'C76 H92 Cl2 P2 Ru Si'
_chemical_formula_weight         1267.49
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C75 H90 P2 Ru1 Si1'
_chemical_oxdiff_usercomment     'Angus for George'
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'
Cl Cl 0.3639 0.7018 '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'
Si Si 0.2541 0.3302 '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           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   28.0052(2)
_cell_length_b                   27.3628(2)
_cell_length_c                   8.73920(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6696.85(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39443
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.8940
_cell_measurement_theta_min      3.1390
_shelx_estimated_absorpt_T_max   0.842
_shelx_estimated_absorpt_T_min   0.740
_exptl_absorpt_coefficient_mu    3.560
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark purple'
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 17 0 0.0263
2 18 0 0.0244
-7 -7 -5 0.0405
15 9 -1 0.0244
4 1 6 0.0413
-12 -6 -4 0.0365
-18 -4 0 0.0269
-4 -1 -6 0.0432
-18 2 1 0.0284
17 -7 0 0.0287
-14 12 0 0.0284
9 -15 0 0.0300
4 -17 0 0.0282
-2 -18 0 0.0282
-7 -16 0 0.0266
12 13 1 0.0279
-16 -9 0 0.0255
3 1 -6 0.0420
18 -1 1 0.0303

_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
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
-3.8580 17.3475 0.1370 0.8238 -0.5668 -0.0093
1.6380 17.6583 -0.3074 0.9586 -0.2845 -0.0093
-6.7411 -6.5426 -4.8387 -0.3626 -0.0099 0.9319
15.1640 8.9338 -1.2777 0.7936 0.6083 -0.0092
4.3899 0.6110 5.5037 -0.0078 -0.0050 -1.0000
-12.2083 -5.5647 -3.8114 -0.4432 -0.3405 0.8292
-17.7423 -3.8129 0.1904 -0.5530 -0.8040 0.2185
-4.3679 -0.6566 -5.5049 0.0059 0.0071 1.0000
-17.9959 1.6746 0.5923 -0.2815 -0.9491 0.1412
16.7641 -6.8635 -0.0518 -0.0253 0.9784 -0.2050
-13.7507 11.6078 0.1231 0.3301 -0.9333 0.1411
9.0546 -15.3265 -0.4730 -0.6083 0.7936 -0.0090
3.9402 -17.3347 -0.0371 -0.8238 0.5668 -0.0089
-1.5558 -17.6455 0.4073 -0.9586 0.2845 -0.0089
-7.4730 -16.1863 0.0327 -0.9908 -0.0253 0.1326
12.4361 12.7313 0.7600 0.8907 0.3147 -0.3279
-15.7831 -8.7600 -0.2950 -0.7607 -0.5829 0.2855
3.4782 1.0058 -5.5600 0.2485 0.3621 0.8984
17.9793 -1.4086 0.7059 0.2653 0.8932 -0.3630

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            100784
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.517
_diffrn_reflns_theta_min         3.156
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00 121.00   0.50    3.50    --   45.98  19.00 -37.00  176
  2  ω   -106.00 -30.00   0.50   15.00    -- -102.37 106.00 117.00  152
  3  ω     30.00 114.00   0.50   15.00    --  102.37-129.00 -58.00  168
  4  ω    -44.00  27.00   0.50    3.50    --  -45.98  37.00 120.00  142
  5  ω     74.00 119.00   0.50    3.50    --   45.98 125.00 150.00   90
  6  ω    -27.00  40.00   0.50    3.50    --   45.98 -37.00  30.00  134
  7  ω    -73.00 -30.00   0.50   15.00    -- -102.37  61.00  30.00   86
  8  ω    -73.00 -30.00   0.50   15.00    -- -102.37  61.00  60.00   86
  9  ω   -177.00 -89.00   0.50   15.00    -- -102.37 -15.00 -60.00  176
 10  ω    -73.00 -30.00   0.50   15.00    -- -102.37  61.00-120.00   86
 11  ω    -73.00 -30.00   0.50   15.00    -- -102.37  61.00 -30.00   86
 12  ω    -73.00 -30.00   0.50   15.00    -- -102.37  61.00 -90.00   86
 13  ω     30.00  69.00   0.50   15.00    --  102.37 -61.00  60.00   78
 14  ω     30.00  69.00   0.50   15.00    --  102.37 -61.00-150.00   78
 15  ω     30.00  69.00   0.50   15.00    --  102.37 -61.00  90.00   78
 16  ω     30.00 103.00   0.50   15.00    --  102.37 -77.00   0.00  146
 17  ω     30.00 105.00   0.50   15.00    --  102.37 -94.00   0.00  150
 18  ω     90.00 178.00   0.50   15.00    --  102.37  19.00 -37.00  176
 19  ω     31.00 118.00   0.50    3.50    --   45.98  57.00-180.00  174
 20  ω     74.00 119.00   0.50    3.50    --   45.98 125.00  90.00   90
 21  ω     23.00 119.00   0.50    3.50    --   45.98  77.00  60.00  192
 22  ω     34.00 119.00   0.50    3.50    --   45.98  37.00  30.00  170
 23  ω   -175.00 -80.00   0.50   15.00    -- -102.37 -77.00 150.00  190
 24  ω   -177.00 -89.00   0.50   15.00    -- -102.37 -15.00  30.00  176
 25  ω   -177.00 -89.00   0.50   15.00    -- -102.37 -15.00-150.00  176
 26  ω   -174.00 -90.00   0.50   15.00    -- -102.37 -45.00  90.00  168
 27  ω   -177.00 -89.00   0.50   15.00    -- -102.37 -15.00 120.00  176
 28  ω   -175.00 -80.00   0.50   15.00    -- -102.37 -77.00  30.00  190
 29  ω   -174.00 -90.00   0.50   15.00    -- -102.37 -45.00 -90.00  168
 30  ω   -174.00 -90.00   0.50   15.00    -- -102.37 -45.00-180.00  168
;
_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      0.0197336000
_diffrn_orient_matrix_UB_12      0.0520581000
_diffrn_orient_matrix_UB_13      -0.0229414000
_diffrn_orient_matrix_UB_21      0.0495003000
_diffrn_orient_matrix_UB_22      -0.0213644000
_diffrn_orient_matrix_UB_23      -0.0380181000
_diffrn_orient_matrix_UB_31      -0.0136680000
_diffrn_orient_matrix_UB_32      -0.0022266000
_diffrn_orient_matrix_UB_33      -0.1705378000
_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         0.782
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.962
_reflns_number_gt                12993
_reflns_number_total             13538
_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 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 5231 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         13538
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+9.1966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0901
_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
 C029-C028 \\sim C2-C0 \\sim C024-C022 \\sim C3-C1
 with sigma of 0.02
 C028-C024 \\sim C3-C2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C029) = Uanis(C0) = Uanis(C1) = Uanis(C022)
Uanis(C3) = Uanis(C028) = Uanis(C2) = Uanis(C024)
4. Others
 Sof(C022)=Sof(H02A)=Sof(H02B)=Sof(H02C)=Sof(C024)=Sof(C028)=Sof(C029)=
 Sof(H02P)=Sof(H02Q)=Sof(H02R)=1-FVAR(1)
 Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=
 Sof(C3)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C011(H011), C01M(H01T), C01Z(H8)
5.b Secondary CH2 refined with riding coordinates:
 C00T(H00H,H00J), C019(H01A,H01B), C02A(H02S,H02T)
5.c Aromatic/amide H refined with riding coordinates:
 C007(H007), C00A(H00A), C00D(H00D), C00E(H00E), C00F(H00F), C00I(H00I),
 C00K(H00K), C00N(H00N), C00Q(H00Q), C00U(H00U), C00Y(H00Y), C013(H013),
 C016(H016), C017(H017), C018(H018), C01A(H01C), C01C(H01G), C01I(H01Q),
 C01J(H01R), C01K(H01S), C01R(H01), C01U(H3), C01V(H4), C01W(H5), C020(H020),
 C021(H021)
5.d Idealised Me refined as rotating group:
 C00M(H00B,H00C,H00G), C00V(H00L,H00M,H00O), C01B(H01D,H01E,H01F), C01E(H01H,
 H01I,H01J), C01F(H01K,H01L,H01M), C01G(H01N,H01O,H01P), C01O(H01U,H01V,H01W),
 C01P(H01X,H01Y,H), C01Q(H01Z,HA,HB), C01S(H1,HC,HD), C01T(H2,HE,HF), C01X(H6,
 HG,HH), C01Y(H7,HI,HJ), C022(H02A,H02B,H02C), C023(H02D,H02E,H02F), C025(H02G,
 H02H,H02I), C026(H02J,H02K,H02L), C027(H02M,H02N,H02O), C029(H02P,H02Q,H02R),
 C0(H0A,H0B,H0C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ru01 Ru 0.73059(2) 0.50551(2) 0.78237(4) 0.01427(8) Uani 1 1 d . . . . .
P002 P 0.70354(4) 0.56411(4) 0.62028(13) 0.0162(2) Uani 1 1 d . . . . .
P003 P 0.78019(4) 0.48665(4) 0.58618(13) 0.0185(2) Uani 1 1 d . . . . .
Si04 Si 0.49070(5) 0.13506(5) -0.05747(17) 0.0278(3) Uani 1 1 d . . . . .
Cl05 Cl 0.38343(8) 0.28515(8) 0.2195(3) 0.0860(7) Uani 1 1 d . . . . .
Cl Cl 0.42607(11) 0.25074(16) 0.5022(4) 0.1298(15) Uani 1 1 d . . . . .
C007 C 0.60855(15) 0.53132(17) 0.6281(6) 0.0198(9) Uani 1 1 d . . . . .
H007 H 0.619069 0.510505 0.708330 0.024 Uiso 1 1 calc R U . . .
C008 C 0.58169(15) 0.38212(15) 0.3034(5) 0.0184(9) Uani 1 1 d . . . . .
C009 C 0.64067(16) 0.56293(16) 0.5577(5) 0.0191(9) Uani 1 1 d . . . . .
C00A C 0.55206(15) 0.40012(17) 0.1886(5) 0.0202(10) Uani 1 1 d . . . . .
H00A H 0.548383 0.434510 0.179261 0.024 Uiso 1 1 calc R U . . .
C00B C 0.56046(17) 0.29695(17) 0.2108(7) 0.0276(10) Uani 1 1 d . . . . .
C00C C 0.56571(17) 0.24560(16) 0.2298(6) 0.0264(10) Uani 1 1 d . . . . .
C00D C 0.56125(17) 0.53010(19) 0.5815(7) 0.0287(11) Uani 1 1 d . . . . .
H00D H 0.539692 0.507951 0.628858 0.034 Uiso 1 1 calc R U . . .
C00E C 0.54507(18) 0.5608(2) 0.4667(6) 0.0303(12) Uani 1 1 d . . . . .
H00E H 0.512740 0.559404 0.434158 0.036 Uiso 1 1 calc R U . . .
C00F C 0.8986(2) 0.5722(2) 0.6658(6) 0.0338(12) Uani 1 1 d . . . . .
H00F H 0.906311 0.599182 0.729383 0.041 Uiso 1 1 calc R U . . .
C00G C 0.77748(14) 0.49499(18) 0.9913(5) 0.0204(9) Uani 1 1 d . . . . .
C00H C 0.63865(16) 0.39223(16) 0.5162(5) 0.0181(9) Uani 1 1 d . . . . .
C00I C 0.53178(18) 0.31870(19) 0.1006(6) 0.0268(11) Uani 1 1 d . . . . .
H00I H 0.514476 0.298246 0.032490 0.032 Uiso 1 1 calc R U . . .
C00J C 0.66663(16) 0.42522(16) 0.6038(5) 0.0187(9) Uani 1 1 d . . . . .
C00K C 0.60715(16) 0.41112(16) 0.4046(6) 0.0192(9) Uani 1 1 d . . . . .
H00K H 0.603229 0.445553 0.398549 0.023 Uiso 1 1 calc R U . . .
C00L C 0.69078(16) 0.45624(15) 0.6714(5) 0.0165(9) Uani 1 1 d . . . . .
C00M C 0.53706(19) 0.4149(2) -0.1593(6) 0.0307(11) Uani 1 1 d . . . . .
H00B H 0.554010 0.441466 -0.107356 0.046 Uiso 1 1 calc R U . . .
H00C H 0.520794 0.427751 -0.250042 0.046 Uiso 1 1 calc R U . . .
H00G H 0.559956 0.389676 -0.190275 0.046 Uiso 1 1 calc R U . . .
C00N C 0.65100(18) 0.23753(17) 0.5570(6) 0.0254(10) Uani 1 1 d . . . . .
H00N H 0.654396 0.203106 0.566191 0.031 Uiso 1 1 calc R U . . .
C00O C 0.73858(17) 0.46066(16) 0.9927(5) 0.0213(10) Uani 1 1 d . . . . .
C00P C 0.64241(17) 0.34060(16) 0.5347(6) 0.0212(9) Uani 1 1 d . . . . .
C00Q C 0.67220(17) 0.31902(16) 0.6397(6) 0.0224(10) Uani 1 1 d . . . . .
H00Q H 0.690890 0.339543 0.703713 0.027 Uiso 1 1 calc R U . . .
C00R C 0.84093(16) 0.51271(17) 0.5769(5) 0.0222(9) Uani 1 1 d . . . . .
C00S C 0.52718(16) 0.36964(18) 0.0851(6) 0.0244(10) Uani 1 1 d . . . . .
C00T C 0.73688(17) 0.56214(18) 0.4374(5) 0.0230(9) Uani 1 1 d . . . . .
H00H H 0.716177 0.573502 0.352806 0.028 Uiso 1 1 calc R U . . .
H00J H 0.765013 0.583969 0.443146 0.028 Uiso 1 1 calc R U . . .
C00U C 0.85296(17) 0.55197(18) 0.6698(6) 0.0243(10) Uani 1 1 d . . . . .
H00U H 0.829704 0.565267 0.737073 0.029 Uiso 1 1 calc R U . . .
C00V C 0.6733(2) 0.2169(2) 0.8939(7) 0.0345(12) Uani 1 1 d . . . . .
H00L H 0.692000 0.203019 0.978041 0.052 Uiso 1 1 calc R U . . .
H00M H 0.656695 0.190589 0.839410 0.052 Uiso 1 1 calc R U . . .
H00O H 0.649755 0.239942 0.935120 0.052 Uiso 1 1 calc R U . . .
C00W C 0.5394(2) 0.21277(18) 0.1332(6) 0.0296(11) Uani 1 1 d . . . . .
C00X C 0.69552(16) 0.4880(2) 1.0049(5) 0.0256(11) Uani 1 1 d . . . . .
C00Y C 0.5957(2) 0.22666(18) 0.3415(6) 0.0297(11) Uani 1 1 d . . . . .
H00Y H 0.599208 0.192185 0.347872 0.036 Uiso 1 1 calc R U . . .
C00Z C 0.75751(15) 0.54272(17) 0.9981(5) 0.0169(9) Uani 1 1 d . . . . .
C010 C 0.5000(2) 0.39254(18) -0.0497(5) 0.0266(10) Uani 1 1 d . . . . .
C011 C 0.5364(2) 0.1155(2) -0.2050(8) 0.0382(13) Uani 1 1 d . . . . .
H011 H 0.522284 0.088025 -0.265173 0.046 Uiso 1 1 calc R U . . .
C012 C 0.70677(18) 0.24386(15) 0.7826(7) 0.0272(10) Uani 1 1 d . . . . .
C013 C 0.7529(2) 0.6516(2) 0.6775(6) 0.0327(12) Uani 1 1 d . . . . .
H013 H 0.780609 0.634211 0.646816 0.039 Uiso 1 1 calc R U . . .
C014 C 0.79253(17) 0.42222(18) 0.5476(6) 0.0244(10) Uani 1 1 d . . . . .
C015 C 0.70855(18) 0.62880(17) 0.6765(5) 0.0248(10) Uani 1 1 d . . . . .
C016 C 0.93252(19) 0.5525(2) 0.5684(7) 0.0382(13) Uani 1 1 d . . . . .
H016 H 0.963924 0.565674 0.566940 0.046 Uiso 1 1 calc R U . . .
C017 C 0.87525(17) 0.4937(2) 0.4776(6) 0.0311(11) Uani 1 1 d . . . . .
H017 H 0.867434 0.466882 0.413103 0.037 Uiso 1 1 calc R U . . .
C018 C 0.92090(19) 0.5138(2) 0.4729(7) 0.0390(13) Uani 1 1 d . . . . .
H018 H 0.944071 0.500960 0.404373 0.047 Uiso 1 1 calc R U . . .
C019 C 0.75301(16) 0.50970(19) 0.4075(5) 0.0247(9) Uani 1 1 d . . . . .
H01A H 0.776614 0.508889 0.323182 0.030 Uiso 1 1 calc R U . . .
H01B H 0.725366 0.489165 0.378272 0.030 Uiso 1 1 calc R U . . .
C01A C 0.62436(18) 0.59486(19) 0.4437(6) 0.0260(10) Uani 1 1 d . . . . .
H01C H 0.645837 0.617148 0.396663 0.031 Uiso 1 1 calc R U . . .
C01B C 0.7359(2) 0.28139(19) 0.8721(6) 0.0351(12) Uani 1 1 d . . . . .
H01D H 0.714271 0.302861 0.929113 0.053 Uiso 1 1 calc R U . . .
H01E H 0.755012 0.300944 0.800847 0.053 Uiso 1 1 calc R U . . .
H01F H 0.757119 0.264449 0.943784 0.053 Uiso 1 1 calc R U . . .
C01C C 0.57655(19) 0.5938(2) 0.3994(6) 0.0311(11) Uani 1 1 d . . . . .
H01G H 0.565405 0.615700 0.322956 0.037 Uiso 1 1 calc R U . . .
C01D C 0.70663(17) 0.53812(19) 1.0066(5) 0.0228(10) Uani 1 1 d . . . . .
C01E C 0.4706(2) 0.3547(2) -0.1397(7) 0.0415(15) Uani 1 1 d . . . . .
H01H H 0.491881 0.329068 -0.178376 0.062 Uiso 1 1 calc R U . . .
H01I H 0.454714 0.370827 -0.225835 0.062 Uiso 1 1 calc R U . . .
H01J H 0.446610 0.340133 -0.072138 0.062 Uiso 1 1 calc R U . . .
C01F C 0.82896(18) 0.4824(2) 1.0040(6) 0.0313(12) Uani 1 1 d . . . . .
H01K H 0.833982 0.448774 0.969367 0.047 Uiso 1 1 calc R U . . .
H01L H 0.839136 0.485517 1.110878 0.047 Uiso 1 1 calc R U . . .
H01M H 0.847710 0.504775 0.940167 0.047 Uiso 1 1 calc R U . . .
C01G C 0.74222(19) 0.20683(19) 0.7118(7) 0.0363(12) Uani 1 1 d . . . . .
H01N H 0.762619 0.193318 0.792502 0.054 Uiso 1 1 calc R U . . .
H01O H 0.762102 0.223409 0.635487 0.054 Uiso 1 1 calc R U . . .
H01P H 0.724403 0.180317 0.662586 0.054 Uiso 1 1 calc R U . . .
C01H C 0.62092(18) 0.25553(17) 0.4443(6) 0.0257(10) Uani 1 1 d . . . . .
C01I C 0.7564(3) 0.7006(2) 0.7243(7) 0.0501(18) Uani 1 1 d . . . . .
H01Q H 0.786550 0.716451 0.723812 0.060 Uiso 1 1 calc R U . . .
C01J C 0.8325(2) 0.3475(2) 0.6212(7) 0.0363(13) Uani 1 1 d . . . . .
H01R H 0.854219 0.330814 0.686159 0.044 Uiso 1 1 calc R U . . .
C01K C 0.6689(2) 0.65525(19) 0.7247(7) 0.0369(12) Uani 1 1 d . . . . .
H01S H 0.638463 0.639984 0.725370 0.044 Uiso 1 1 calc R U . . .
C01L C 0.67654(18) 0.26724(17) 0.6576(6) 0.0250(10) Uani 1 1 d . . . . .
C01M C 0.4358(2) 0.1585(2) -0.1574(8) 0.0452(15) Uani 1 1 d . . . . .
H01T H 0.445328 0.189536 -0.209456 0.054 Uiso 1 1 calc R U . . .
C01N C 0.51774(19) 0.18442(19) 0.0555(6) 0.0298(11) Uani 1 1 d . . . . .
C01O C 0.67157(19) 0.5787(2) 1.0328(6) 0.0338(13) Uani 1 1 d . . . . .
H01U H 0.686118 0.609888 1.003728 0.051 Uiso 1 1 calc R U . . .
H01V H 0.662706 0.579601 1.141249 0.051 Uiso 1 1 calc R U . . .
H01W H 0.642984 0.573012 0.970622 0.051 Uiso 1 1 calc R U . . .
C01P C 0.7428(2) 0.40568(19) 0.9960(6) 0.0367(13) Uani 1 1 d . . . . .
H01X H 0.716191 0.391232 0.938754 0.055 Uiso 1 1 calc R U . . .
H01Y H 0.741732 0.394275 1.102288 0.055 Uiso 1 1 calc R U . . .
H H 0.773065 0.395823 0.949225 0.055 Uiso 1 1 calc R U . . .
C01Q C 0.64672(19) 0.4654(3) 1.0242(7) 0.0409(15) Uani 1 1 d . . . . .
H01Z H 0.622173 0.490411 1.007673 0.061 Uiso 1 1 calc R U . . .
HA H 0.643682 0.452205 1.127974 0.061 Uiso 1 1 calc R U . . .
HB H 0.642618 0.439045 0.949581 0.061 Uiso 1 1 calc R U . . .
C01R C 0.8239(2) 0.39754(19) 0.6418(6) 0.0332(12) Uani 1 1 d . . . . .
H01 H 0.839862 0.414643 0.721350 0.040 Uiso 1 1 calc R U . . .
C01S C 0.78405(19) 0.58946(19) 1.0254(6) 0.0299(11) Uani 1 1 d . . . . .
H1 H 0.816649 0.586420 0.985812 0.045 Uiso 1 1 calc R U . . .
HC H 0.785150 0.596233 1.135480 0.045 Uiso 1 1 calc R U . . .
HD H 0.767697 0.616307 0.972831 0.045 Uiso 1 1 calc R U . . .
C01T C 0.4663(2) 0.4328(3) 0.0073(7) 0.0450(16) Uani 1 1 d . . . . .
H2 H 0.442733 0.418685 0.077251 0.067 Uiso 1 1 calc R U . . .
HE H 0.449908 0.447682 -0.080107 0.067 Uiso 1 1 calc R U . . .
HF H 0.484849 0.457881 0.061230 0.067 Uiso 1 1 calc R U . . .
C01U C 0.8094(2) 0.3229(2) 0.5074(7) 0.0391(14) Uani 1 1 d . . . . .
H3 H 0.815065 0.289005 0.492714 0.047 Uiso 1 1 calc R U . . .
C01V C 0.7696(3) 0.3962(2) 0.4347(8) 0.0493(16) Uani 1 1 d . . . . .
H4 H 0.747459 0.412362 0.369533 0.059 Uiso 1 1 calc R U . . .
C01W C 0.7169(3) 0.7256(2) 0.7701(7) 0.0520(19) Uani 1 1 d . . . . .
H5 H 0.719788 0.758771 0.801327 0.062 Uiso 1 1 calc R U . . .
C01X C 0.5471(3) 0.1569(3) -0.3158(8) 0.0543(18) Uani 1 1 d . . . . .
H6 H 0.517848 0.165619 -0.371179 0.081 Uiso 1 1 calc R U . . .
HG H 0.571503 0.146313 -0.388938 0.081 Uiso 1 1 calc R U . . .
HH H 0.558670 0.185339 -0.258896 0.081 Uiso 1 1 calc R U . . .
C01Y C 0.5825(2) 0.0968(2) -0.1316(8) 0.0448(15) Uani 1 1 d . . . . .
H7 H 0.597067 0.122984 -0.071013 0.067 Uiso 1 1 calc R U . . .
HI H 0.604733 0.086443 -0.211868 0.067 Uiso 1 1 calc R U . . .
HJ H 0.575178 0.068993 -0.064972 0.067 Uiso 1 1 calc R U . . .
C01Z C 0.4794(2) 0.0841(2) 0.0862(9) 0.0430(15) Uani 1 1 d . . . . .
H8 H 0.511577 0.071082 0.114889 0.052 Uiso 1 1 calc R U . . .
C020 C 0.7782(3) 0.3470(2) 0.4148(9) 0.059(2) Uani 1 1 d . . . . .
H020 H 0.762184 0.329738 0.335708 0.071 Uiso 1 1 calc R U . . .
C021 C 0.6730(3) 0.7034(2) 0.7717(8) 0.0502(16) Uani 1 1 d . . . . .
H021 H 0.645560 0.720868 0.804842 0.060 Uiso 1 1 calc R U . . .
C022 C 0.6447(3) 0.3273(3) 0.1988(10) 0.0245(11) Uani 0.644(5) 1 d D . P A 1
H02A H 0.638592 0.340550 0.096486 0.037 Uiso 0.644(5) 1 calc R U P A 1
H02B H 0.656281 0.293619 0.189913 0.037 Uiso 0.644(5) 1 calc R U P A 1
H02C H 0.668849 0.347305 0.250385 0.037 Uiso 0.644(5) 1 calc R U P A 1
C023 C 0.4565(3) 0.1015(3) 0.2345(11) 0.070(3) Uani 1 1 d . . . . .
H02D H 0.475713 0.127975 0.278462 0.105 Uiso 1 1 calc R U . . .
H02E H 0.454902 0.074282 0.307150 0.105 Uiso 1 1 calc R U . . .
H02F H 0.424211 0.113485 0.213376 0.105 Uiso 1 1 calc R U . . .
C024 C 0.5974(2) 0.3280(2) 0.2941(9) 0.0185(10) Uani 0.644(5) 1 d D . P A 1
C025 C 0.4183(3) 0.1237(3) -0.2841(10) 0.068(2) Uani 1 1 d . . . . .
H02G H 0.413218 0.091019 -0.240909 0.102 Uiso 1 1 calc R U . . .
H02H H 0.442333 0.121878 -0.365380 0.102 Uiso 1 1 calc R U . . .
H02I H 0.388211 0.135947 -0.326484 0.102 Uiso 1 1 calc R U . . .
C026 C 0.3933(3) 0.1715(3) -0.0509(10) 0.060(2) Uani 1 1 d . . . . .
H02J H 0.367040 0.184690 -0.112148 0.090 Uiso 1 1 calc R U . . .
H02K H 0.403593 0.195922 0.024144 0.090 Uiso 1 1 calc R U . . .
H02L H 0.382588 0.141969 0.002564 0.090 Uiso 1 1 calc R U . . .
C027 C 0.4524(3) 0.0416(3) 0.0145(13) 0.075(3) Uani 1 1 d . . . . .
H02M H 0.419590 0.051727 -0.008452 0.112 Uiso 1 1 calc R U . . .
H02N H 0.451786 0.014018 0.086147 0.112 Uiso 1 1 calc R U . . .
H02O H 0.468337 0.031591 -0.080264 0.112 Uiso 1 1 calc R U . . .
C028 C 0.6052(3) 0.3084(3) 0.4557(8) 0.0185(10) Uani 0.644(5) 1 d D . P A 1
C029 C 0.5580(3) 0.3092(3) 0.5500(9) 0.0245(11) Uani 0.644(5) 1 d D . P A 1
H02P H 0.564396 0.297747 0.654228 0.037 Uiso 0.644(5) 1 calc R U P A 1
H02Q H 0.534483 0.287744 0.501377 0.037 Uiso 0.644(5) 1 calc R U P A 1
H02R H 0.545546 0.342644 0.553616 0.037 Uiso 0.644(5) 1 calc R U P A 1
C02A C 0.4355(3) 0.2648(3) 0.3163(11) 0.074(3) Uani 1 1 d . . . . .
H02S H 0.448091 0.235628 0.263142 0.089 Uiso 1 1 calc R U . . .
H02T H 0.460079 0.290726 0.310321 0.089 Uiso 1 1 calc R U . . .
C0 C 0.5402(5) 0.3261(5) 0.4848(17) 0.0245(11) Uani 0.356(5) 1 d D . P A 2
H0A H 0.553856 0.342081 0.575215 0.037 Uiso 0.356(5) 1 calc R U P A 2
H0B H 0.533648 0.291745 0.508125 0.037 Uiso 0.356(5) 1 calc R U P A 2
H0C H 0.510459 0.342549 0.456088 0.037 Uiso 0.356(5) 1 calc R U P A 2
C1 C 0.6619(5) 0.3138(5) 0.2595(16) 0.0245(11) Uani 0.356(5) 1 d D . P A 2
H1A H 0.668061 0.348210 0.235595 0.037 Uiso 0.356(5) 1 calc R U P A 2
H1B H 0.648881 0.297379 0.169064 0.037 Uiso 0.356(5) 1 calc R U P A 2
H1C H 0.691869 0.297928 0.289702 0.037 Uiso 0.356(5) 1 calc R U P A 2
C2 C 0.5761(4) 0.3293(5) 0.3509(14) 0.0185(10) Uani 0.356(5) 1 d D . P A 2
C3 C 0.6253(4) 0.3103(5) 0.3938(15) 0.0185(10) Uani 0.356(5) 1 d D . 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
Ru01 P002 2.2696(11) . ?
Ru01 P003 2.2661(11) . ?
Ru01 C00G 2.268(4) . ?
Ru01 C00L 2.000(4) . ?
Ru01 C00O 2.222(4) . ?
Ru01 C00X 2.231(5) . ?
Ru01 C00Z 2.272(4) . ?
Ru01 C01D 2.255(5) . ?
P002 C009 1.844(5) . ?
P002 C00T 1.851(5) . ?
P002 C015 1.842(5) . ?
P003 C00R 1.847(5) . ?
P003 C014 1.828(5) . ?
P003 C019 1.848(5) . ?
Si04 C011 1.894(6) . ?
Si04 C01M 1.881(6) . ?
Si04 C01N 1.836(5) . ?
Si04 C01Z 1.902(6) . ?
Cl05 C02A 1.774(9) . ?
Cl C02A 1.690(10) . ?
C007 H007 0.9500 . ?
C007 C009 1.391(6) . ?
C007 C00D 1.386(6) . ?
C008 C00A 1.392(6) . ?
C008 C00K 1.385(6) . ?
C008 C024 1.548(8) . ?
C008 C2 1.513(13) . ?
C009 C01A 1.402(7) . ?
C00A H00A 0.9500 . ?
C00A C00S 1.413(7) . ?
C00B C00C 1.422(6) . ?
C00B C00I 1.388(7) . ?
C00B C024 1.522(8) . ?
C00B C2 1.572(14) . ?
C00C C00W 1.437(7) . ?
C00C C00Y 1.388(7) . ?
C00D H00D 0.9500 . ?
C00D C00E 1.385(8) . ?
C00E H00E 0.9500 . ?
C00E C01C 1.392(8) . ?
C00F H00F 0.9500 . ?
C00F C00U 1.392(7) . ?
C00F C016 1.385(8) . ?
C00G C00O 1.439(6) . ?
C00G C00Z 1.422(7) . ?
C00G C01F 1.486(6) . ?
C00H C00J 1.420(6) . ?
C00H C00K 1.413(6) . ?
C00H C00P 1.426(6) . ?
C00I H00I 0.9500 . ?
C00I C00S 1.406(7) . ?
C00J C00L 1.235(6) . ?
C00K H00K 0.9500 . ?
C00M H00B 0.9800 . ?
C00M H00C 0.9800 . ?
C00M H00G 0.9800 . ?
C00M C010 1.538(7) . ?
C00N H00N 0.9500 . ?
C00N C01H 1.386(7) . ?
C00N C01L 1.395(7) . ?
C00O C00X 1.423(7) . ?
C00O C01P 1.509(7) . ?
C00P C00Q 1.374(7) . ?
C00P C028 1.529(8) . ?
C00P C3 1.559(13) . ?
C00Q H00Q 0.9500 . ?
C00Q C01L 1.431(6) . ?
C00R C00U 1.388(7) . ?
C00R C017 1.396(7) . ?
C00S C010 1.536(7) . ?
C00T H00H 0.9900 . ?
C00T H00J 0.9900 . ?
C00T C019 1.527(7) . ?
C00U H00U 0.9500 . ?
C00V H00L 0.9800 . ?
C00V H00M 0.9800 . ?
C00V H00O 0.9800 . ?
C00V C012 1.540(8) . ?
C00W C01N 1.196(7) . ?
C00X C01D 1.406(8) . ?
C00X C01Q 1.509(7) . ?
C00Y H00Y 0.9500 . ?
C00Y C01H 1.389(7) . ?
C00Z C01D 1.432(6) . ?
C00Z C01S 1.498(6) . ?
C010 C01E 1.538(7) . ?
C010 C01T 1.535(8) . ?
C011 H011 1.0000 . ?
C011 C01X 1.519(10) . ?
C011 C01Y 1.529(8) . ?
C012 C01B 1.527(7) . ?
C012 C01G 1.548(7) . ?
C012 C01L 1.523(7) . ?
C013 H013 0.9500 . ?
C013 C015 1.389(7) . ?
C013 C01I 1.406(8) . ?
C014 C01R 1.380(8) . ?
C014 C01V 1.376(8) . ?
C015 C01K 1.390(8) . ?
C016 H016 0.9500 . ?
C016 C018 1.389(9) . ?
C017 H017 0.9500 . ?
C017 C018 1.392(7) . ?
C018 H018 0.9500 . ?
C019 H01A 0.9900 . ?
C019 H01B 0.9900 . ?
C01A H01C 0.9500 . ?
C01A C01C 1.394(7) . ?
C01B H01D 0.9800 . ?
C01B H01E 0.9800 . ?
C01B H01F 0.9800 . ?
C01C H01G 0.9500 . ?
C01D C01O 1.499(7) . ?
C01E H01H 0.9800 . ?
C01E H01I 0.9800 . ?
C01E H01J 0.9800 . ?
C01F H01K 0.9800 . ?
C01F H01L 0.9800 . ?
C01F H01M 0.9800 . ?
C01G H01N 0.9800 . ?
C01G H01O 0.9800 . ?
C01G H01P 0.9800 . ?
C01H C028 1.516(8) . ?
C01H C3 1.568(13) . ?
C01I H01Q 0.9500 . ?
C01I C01W 1.359(10) . ?
C01J H01R 0.9500 . ?
C01J C01R 1.401(7) . ?
C01J C01U 1.364(8) . ?
C01K H01S 0.9500 . ?
C01K C021 1.384(8) . ?
C01M H01T 1.0000 . ?
C01M C025 1.541(9) . ?
C01M C026 1.551(10) . ?
C01O H01U 0.9800 . ?
C01O H01V 0.9800 . ?
C01O H01W 0.9800 . ?
C01P H01X 0.9800 . ?
C01P H01Y 0.9800 . ?
C01P H 0.9800 . ?
C01Q H01Z 0.9800 . ?
C01Q HA 0.9800 . ?
C01Q HB 0.9800 . ?
C01R H01 0.9500 . ?
C01S H1 0.9800 . ?
C01S HC 0.9800 . ?
C01S HD 0.9800 . ?
C01T H2 0.9800 . ?
C01T HE 0.9800 . ?
C01T HF 0.9800 . ?
C01U H3 0.9500 . ?
C01U C020 1.361(9) . ?
C01V H4 0.9500 . ?
C01V C020 1.379(8) . ?
C01W H5 0.9500 . ?
C01W C021 1.373(10) . ?
C01X H6 0.9800 . ?
C01X HG 0.9800 . ?
C01X HH 0.9800 . ?
C01Y H7 0.9800 . ?
C01Y HI 0.9800 . ?
C01Y HJ 0.9800 . ?
C01Z H8 1.0000 . ?
C01Z C023 1.522(11) . ?
C01Z C027 1.524(9) . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C022 H02A 0.9800 . ?
C022 H02B 0.9800 . ?
C022 H02C 0.9800 . ?
C022 C024 1.565(9) . ?
C023 H02D 0.9800 . ?
C023 H02E 0.9800 . ?
C023 H02F 0.9800 . ?
C024 C028 1.526(9) . ?
C025 H02G 0.9800 . ?
C025 H02H 0.9800 . ?
C025 H02I 0.9800 . ?
C026 H02J 0.9800 . ?
C026 H02K 0.9800 . ?
C026 H02L 0.9800 . ?
C027 H02M 0.9800 . ?
C027 H02N 0.9800 . ?
C027 H02O 0.9800 . ?
C028 C029 1.556(9) . ?
C029 H02P 0.9800 . ?
C029 H02Q 0.9800 . ?
C029 H02R 0.9800 . ?
C02A H02S 0.9900 . ?
C02A H02T 0.9900 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C0 C2 1.544(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C3 1.562(15) . ?
C2 C3 1.519(16) . ?

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 Ru01 C00Z 108.19(12) . . ?
P003 Ru01 P002 83.87(4) . . ?
P003 Ru01 C00G 103.02(11) . . ?
P003 Ru01 C00Z 121.77(11) . . ?
C00G Ru01 P002 141.77(13) . . ?
C00G Ru01 C00Z 36.51(17) . . ?
C00L Ru01 P002 89.29(12) . . ?
C00L Ru01 P003 79.70(13) . . ?
C00L Ru01 C00G 128.88(17) . . ?
C00L Ru01 C00O 94.88(17) . . ?
C00L Ru01 C00X 91.88(18) . . ?
C00L Ru01 C00Z 152.82(17) . . ?
C00L Ru01 C01D 121.48(18) . . ?
C00O Ru01 P002 160.11(13) . . ?
C00O Ru01 P003 116.00(13) . . ?
C00O Ru01 C00G 37.36(16) . . ?
C00O Ru01 C00X 37.29(18) . . ?
C00O Ru01 C00Z 61.80(16) . . ?
C00O Ru01 C01D 61.95(18) . . ?
C00X Ru01 P002 123.29(14) . . ?
C00X Ru01 P003 151.71(15) . . ?
C00X Ru01 C00G 61.68(16) . . ?
C00X Ru01 C00Z 61.23(17) . . ?
C00X Ru01 C01D 36.5(2) . . ?
C01D Ru01 P002 99.41(13) . . ?
C01D Ru01 P003 158.41(13) . . ?
C01D Ru01 C00G 61.50(16) . . ?
C01D Ru01 C00Z 36.89(15) . . ?
C009 P002 Ru01 119.43(15) . . ?
C009 P002 C00T 103.0(2) . . ?
C00T P002 Ru01 110.47(15) . . ?
C015 P002 Ru01 119.14(15) . . ?
C015 P002 C009 99.7(2) . . ?
C015 P002 C00T 102.7(2) . . ?
C00R P003 Ru01 120.67(16) . . ?
C00R P003 C019 102.1(2) . . ?
C014 P003 Ru01 118.38(16) . . ?
C014 P003 C00R 101.0(2) . . ?
C014 P003 C019 104.5(2) . . ?
C019 P003 Ru01 108.01(15) . . ?
C011 Si04 C01Z 110.8(3) . . ?
C01M Si04 C011 109.4(3) . . ?
C01M Si04 C01Z 114.9(3) . . ?
C01N Si04 C011 107.1(3) . . ?
C01N Si04 C01M 109.6(3) . . ?
C01N Si04 C01Z 104.6(3) . . ?
C009 C007 H007 119.9 . . ?
C00D C007 H007 119.9 . . ?
C00D C007 C009 120.2(5) . . ?
C00A C008 C024 118.0(4) . . ?
C00A C008 C2 118.3(6) . . ?
C00K C008 C00A 124.3(4) . . ?
C00K C008 C024 115.8(4) . . ?
C00K C008 C2 115.2(6) . . ?
C007 C009 P002 119.8(3) . . ?
C007 C009 C01A 119.4(4) . . ?
C01A C009 P002 120.7(4) . . ?
C008 C00A H00A 118.5 . . ?
C008 C00A C00S 123.1(4) . . ?
C00S C00A H00A 118.5 . . ?
C00C C00B C024 115.1(5) . . ?
C00C C00B C2 115.9(6) . . ?
C00I C00B C00C 124.4(5) . . ?
C00I C00B C024 119.0(4) . . ?
C00I C00B C2 117.4(6) . . ?
C00B C00C C00W 119.7(5) . . ?
C00Y C00C C00B 120.9(5) . . ?
C00Y C00C C00W 119.4(4) . . ?
C007 C00D H00D 119.7 . . ?
C00E C00D C007 120.7(5) . . ?
C00E C00D H00D 119.7 . . ?
C00D C00E H00E 120.2 . . ?
C00D C00E C01C 119.5(5) . . ?
C01C C00E H00E 120.2 . . ?
C00U C00F H00F 120.3 . . ?
C016 C00F H00F 120.3 . . ?
C016 C00F C00U 119.5(5) . . ?
C00O C00G Ru01 69.6(2) . . ?
C00O C00G C01F 125.7(5) . . ?
C00Z C00G Ru01 71.9(2) . . ?
C00Z C00G C00O 107.6(4) . . ?
C00Z C00G C01F 126.2(4) . . ?
C01F C00G Ru01 130.6(3) . . ?
C00J C00H C00P 121.9(4) . . ?
C00K C00H C00J 119.0(4) . . ?
C00K C00H C00P 119.1(4) . . ?
C00B C00I H00I 118.5 . . ?
C00B C00I C00S 123.0(4) . . ?
C00S C00I H00I 118.5 . . ?
C00L C00J C00H 175.4(5) . . ?
C008 C00K C00H 123.5(4) . . ?
C008 C00K H00K 118.2 . . ?
C00H C00K H00K 118.2 . . ?
C00J C00L Ru01 179.0(4) . . ?
H00B C00M H00C 109.5 . . ?
H00B C00M H00G 109.5 . . ?
H00C C00M H00G 109.5 . . ?
C010 C00M H00B 109.5 . . ?
C010 C00M H00C 109.5 . . ?
C010 C00M H00G 109.5 . . ?
C01H C00N H00N 118.2 . . ?
C01H C00N C01L 123.5(4) . . ?
C01L C00N H00N 118.2 . . ?
C00G C00O Ru01 73.1(2) . . ?
C00G C00O C01P 126.3(5) . . ?
C00X C00O Ru01 71.7(3) . . ?
C00X C00O C00G 107.4(4) . . ?
C00X C00O C01P 126.0(5) . . ?
C01P C00O Ru01 125.1(3) . . ?
C00H C00P C028 118.0(4) . . ?
C00H C00P C3 114.5(6) . . ?
C00Q C00P C00H 123.1(4) . . ?
C00Q C00P C028 117.9(4) . . ?
C00Q C00P C3 119.1(6) . . ?
C00P C00Q H00Q 118.3 . . ?
C00P C00Q C01L 123.4(4) . . ?
C01L C00Q H00Q 118.3 . . ?
C00U C00R P003 119.8(4) . . ?
C00U C00R C017 119.1(5) . . ?
C017 C00R P003 121.2(4) . . ?
C00A C00S C010 119.6(4) . . ?
C00I C00S C00A 118.6(4) . . ?
C00I C00S C010 121.5(4) . . ?
P002 C00T H00H 109.9 . . ?
P002 C00T H00J 109.9 . . ?
H00H C00T H00J 108.3 . . ?
C019 C00T P002 108.9(3) . . ?
C019 C00T H00H 109.9 . . ?
C019 C00T H00J 109.9 . . ?
C00F C00U H00U 119.5 . . ?
C00R C00U C00F 121.0(5) . . ?
C00R C00U H00U 119.5 . . ?
H00L C00V H00M 109.5 . . ?
H00L C00V H00O 109.5 . . ?
H00M C00V H00O 109.5 . . ?
C012 C00V H00L 109.5 . . ?
C012 C00V H00M 109.5 . . ?
C012 C00V H00O 109.5 . . ?
C01N C00W C00C 178.2(6) . . ?
C00O C00X Ru01 71.0(3) . . ?
C00O C00X C01Q 124.1(5) . . ?
C01D C00X Ru01 72.7(3) . . ?
C01D C00X C00O 109.0(4) . . ?
C01D C00X C01Q 126.7(5) . . ?
C01Q C00X Ru01 125.7(4) . . ?
C00C C00Y H00Y 118.3 . . ?
C00C C00Y C01H 123.4(5) . . ?
C01H C00Y H00Y 118.3 . . ?
C00G C00Z Ru01 71.6(2) . . ?
C00G C00Z C01D 108.2(4) . . ?
C00G C00Z C01S 126.5(4) . . ?
C01D C00Z Ru01 70.9(3) . . ?
C01D C00Z C01S 124.1(5) . . ?
C01S C00Z Ru01 132.8(3) . . ?
C00M C010 C01E 108.1(4) . . ?
C00S C010 C00M 107.8(4) . . ?
C00S C010 C01E 112.5(4) . . ?
C01T C010 C00M 109.3(5) . . ?
C01T C010 C00S 110.4(4) . . ?
C01T C010 C01E 108.7(5) . . ?
Si04 C011 H011 107.6 . . ?
C01X C011 Si04 110.9(4) . . ?
C01X C011 H011 107.6 . . ?
C01X C011 C01Y 110.6(5) . . ?
C01Y C011 Si04 112.3(5) . . ?
C01Y C011 H011 107.6 . . ?
C00V C012 C01G 109.3(4) . . ?
C01B C012 C00V 108.9(5) . . ?
C01B C012 C01G 107.6(4) . . ?
C01L C012 C00V 108.4(4) . . ?
C01L C012 C01B 112.5(4) . . ?
C01L C012 C01G 110.2(5) . . ?
C015 C013 H013 120.2 . . ?
C015 C013 C01I 119.5(6) . . ?
C01I C013 H013 120.2 . . ?
C01R C014 P003 118.8(4) . . ?
C01V C014 P003 122.9(4) . . ?
C01V C014 C01R 118.2(5) . . ?
C013 C015 P002 120.1(4) . . ?
C013 C015 C01K 118.5(5) . . ?
C01K C015 P002 121.3(4) . . ?
C00F C016 H016 119.8 . . ?
C00F C016 C018 120.3(5) . . ?
C018 C016 H016 119.8 . . ?
C00R C017 H017 119.9 . . ?
C018 C017 C00R 120.2(5) . . ?
C018 C017 H017 119.9 . . ?
C016 C018 C017 120.0(5) . . ?
C016 C018 H018 120.0 . . ?
C017 C018 H018 120.0 . . ?
P003 C019 H01A 110.3 . . ?
P003 C019 H01B 110.3 . . ?
C00T C019 P003 107.3(3) . . ?
C00T C019 H01A 110.3 . . ?
C00T C019 H01B 110.3 . . ?
H01A C019 H01B 108.5 . . ?
C009 C01A H01C 120.1 . . ?
C01C C01A C009 119.8(5) . . ?
C01C C01A H01C 120.1 . . ?
C012 C01B H01D 109.5 . . ?
C012 C01B H01E 109.5 . . ?
C012 C01B H01F 109.5 . . ?
H01D C01B H01E 109.5 . . ?
H01D C01B H01F 109.5 . . ?
H01E C01B H01F 109.5 . . ?
C00E C01C C01A 120.3(5) . . ?
C00E C01C H01G 119.9 . . ?
C01A C01C H01G 119.9 . . ?
C00X C01D Ru01 70.8(3) . . ?
C00X C01D C00Z 107.8(4) . . ?
C00X C01D C01O 125.3(5) . . ?
C00Z C01D Ru01 72.2(3) . . ?
C00Z C01D C01O 126.5(5) . . ?
C01O C01D Ru01 128.4(3) . . ?
C010 C01E H01H 109.5 . . ?
C010 C01E H01I 109.5 . . ?
C010 C01E H01J 109.5 . . ?
H01H C01E H01I 109.5 . . ?
H01H C01E H01J 109.5 . . ?
H01I C01E H01J 109.5 . . ?
C00G C01F H01K 109.5 . . ?
C00G C01F H01L 109.5 . . ?
C00G C01F H01M 109.5 . . ?
H01K C01F H01L 109.5 . . ?
H01K C01F H01M 109.5 . . ?
H01L C01F H01M 109.5 . . ?
C012 C01G H01N 109.5 . . ?
C012 C01G H01O 109.5 . . ?
C012 C01G H01P 109.5 . . ?
H01N C01G H01O 109.5 . . ?
H01N C01G H01P 109.5 . . ?
H01O C01G H01P 109.5 . . ?
C00N C01H C00Y 124.5(5) . . ?
C00N C01H C028 118.0(5) . . ?
C00N C01H C3 119.5(6) . . ?
C00Y C01H C028 115.9(5) . . ?
C00Y C01H C3 113.7(6) . . ?
C013 C01I H01Q 119.7 . . ?
C01W C01I C013 120.6(6) . . ?
C01W C01I H01Q 119.7 . . ?
C01R C01J H01R 120.2 . . ?
C01U C01J H01R 120.2 . . ?
C01U C01J C01R 119.6(6) . . ?
C015 C01K H01S 119.3 . . ?
C021 C01K C015 121.3(6) . . ?
C021 C01K H01S 119.3 . . ?
C00N C01L C00Q 117.7(4) . . ?
C00N C01L C012 119.5(4) . . ?
C00Q C01L C012 122.8(4) . . ?
Si04 C01M H01T 106.4 . . ?
C025 C01M Si04 112.5(5) . . ?
C025 C01M H01T 106.4 . . ?
C025 C01M C026 109.2(6) . . ?
C026 C01M Si04 115.2(5) . . ?
C026 C01M H01T 106.4 . . ?
C00W C01N Si04 172.5(5) . . ?
C01D C01O H01U 109.5 . . ?
C01D C01O H01V 109.5 . . ?
C01D C01O H01W 109.5 . . ?
H01U C01O H01V 109.5 . . ?
H01U C01O H01W 109.5 . . ?
H01V C01O H01W 109.5 . . ?
C00O C01P H01X 109.5 . . ?
C00O C01P H01Y 109.5 . . ?
C00O C01P H 109.5 . . ?
H01X C01P H01Y 109.5 . . ?
H01X C01P H 109.5 . . ?
H01Y C01P H 109.5 . . ?
C00X C01Q H01Z 109.5 . . ?
C00X C01Q HA 109.5 . . ?
C00X C01Q HB 109.5 . . ?
H01Z C01Q HA 109.5 . . ?
H01Z C01Q HB 109.5 . . ?
HA C01Q HB 109.5 . . ?
C014 C01R C01J 120.7(5) . . ?
C014 C01R H01 119.7 . . ?
C01J C01R H01 119.7 . . ?
C00Z C01S H1 109.5 . . ?
C00Z C01S HC 109.5 . . ?
C00Z C01S HD 109.5 . . ?
H1 C01S HC 109.5 . . ?
H1 C01S HD 109.5 . . ?
HC C01S HD 109.5 . . ?
C010 C01T H2 109.5 . . ?
C010 C01T HE 109.5 . . ?
C010 C01T HF 109.5 . . ?
H2 C01T HE 109.5 . . ?
H2 C01T HF 109.5 . . ?
HE C01T HF 109.5 . . ?
C01J C01U H3 120.1 . . ?
C020 C01U C01J 119.9(5) . . ?
C020 C01U H3 120.1 . . ?
C014 C01V H4 119.6 . . ?
C014 C01V C020 120.9(6) . . ?
C020 C01V H4 119.6 . . ?
C01I C01W H5 119.7 . . ?
C01I C01W C021 120.5(5) . . ?
C021 C01W H5 119.7 . . ?
C011 C01X H6 109.5 . . ?
C011 C01X HG 109.5 . . ?
C011 C01X HH 109.5 . . ?
H6 C01X HG 109.5 . . ?
H6 C01X HH 109.5 . . ?
HG C01X HH 109.5 . . ?
C011 C01Y H7 109.5 . . ?
C011 C01Y HI 109.5 . . ?
C011 C01Y HJ 109.5 . . ?
H7 C01Y HI 109.5 . . ?
H7 C01Y HJ 109.5 . . ?
HI C01Y HJ 109.5 . . ?
Si04 C01Z H8 106.1 . . ?
C023 C01Z Si04 113.8(4) . . ?
C023 C01Z H8 106.1 . . ?
C023 C01Z C027 112.3(6) . . ?
C027 C01Z Si04 111.8(6) . . ?
C027 C01Z H8 106.1 . . ?
C01U C020 C01V 120.7(6) . . ?
C01U C020 H020 119.6 . . ?
C01V C020 H020 119.6 . . ?
C01K C021 H021 120.2 . . ?
C01W C021 C01K 119.5(6) . . ?
C01W C021 H021 120.2 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C024 C022 H02A 109.5 . . ?
C024 C022 H02B 109.5 . . ?
C024 C022 H02C 109.5 . . ?
C01Z C023 H02D 109.5 . . ?
C01Z C023 H02E 109.5 . . ?
C01Z C023 H02F 109.5 . . ?
H02D C023 H02E 109.5 . . ?
H02D C023 H02F 109.5 . . ?
H02E C023 H02F 109.5 . . ?
C008 C024 C022 106.2(5) . . ?
C00B C024 C008 111.5(5) . . ?
C00B C024 C022 108.3(6) . . ?
C00B C024 C028 110.1(5) . . ?
C028 C024 C008 109.1(5) . . ?
C028 C024 C022 111.5(6) . . ?
C01M C025 H02G 109.5 . . ?
C01M C025 H02H 109.5 . . ?
C01M C025 H02I 109.5 . . ?
H02G C025 H02H 109.5 . . ?
H02G C025 H02I 109.5 . . ?
H02H C025 H02I 109.5 . . ?
C01M C026 H02J 109.5 . . ?
C01M C026 H02K 109.5 . . ?
C01M C026 H02L 109.5 . . ?
H02J C026 H02K 109.5 . . ?
H02J C026 H02L 109.5 . . ?
H02K C026 H02L 109.5 . . ?
C01Z C027 H02M 109.5 . . ?
C01Z C027 H02N 109.5 . . ?
C01Z C027 H02O 109.5 . . ?
H02M C027 H02N 109.5 . . ?
H02M C027 H02O 109.5 . . ?
H02N C027 H02O 109.5 . . ?
C00P C028 C029 109.4(6) . . ?
C01H C028 C00P 112.4(5) . . ?
C01H C028 C024 108.4(5) . . ?
C01H C028 C029 107.2(6) . . ?
C024 C028 C00P 108.3(5) . . ?
C024 C028 C029 111.3(6) . . ?
C028 C029 H02P 109.5 . . ?
C028 C029 H02Q 109.5 . . ?
C028 C029 H02R 109.5 . . ?
H02P C029 H02Q 109.5 . . ?
H02P C029 H02R 109.5 . . ?
H02Q C029 H02R 109.5 . . ?
Cl05 C02A H02S 108.8 . . ?
Cl05 C02A H02T 108.8 . . ?
Cl C02A Cl05 113.7(5) . . ?
Cl C02A H02S 108.8 . . ?
Cl C02A H02T 108.8 . . ?
H02S C02A H02T 107.7 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C2 C0 H0A 109.5 . . ?
C2 C0 H0B 109.5 . . ?
C2 C0 H0C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
C008 C2 C00B 110.7(8) . . ?
C008 C2 C0 109.2(10) . . ?
C008 C2 C3 107.4(9) . . ?
C0 C2 C00B 112.2(10) . . ?
C3 C2 C00B 104.7(9) . . ?
C3 C2 C0 112.5(11) . . ?
C00P C3 C01H 108.0(8) . . ?
C00P C3 C1 111.0(9) . . ?
C1 C3 C01H 108.7(9) . . ?
C2 C3 C00P 107.1(9) . . ?
C2 C3 C01H 109.0(9) . . ?
C2 C3 C1 113.0(11) . . ?

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
Ru01 P002 C009 C007 10.2(4) . . . . ?
Ru01 P002 C009 C01A -172.1(3) . . . . ?
Ru01 P002 C00T C019 29.8(3) . . . . ?
Ru01 P002 C015 C013 72.4(4) . . . . ?
Ru01 P002 C015 C01K -104.9(4) . . . . ?
Ru01 P003 C00R C00U -14.3(4) . . . . ?
Ru01 P003 C00R C017 165.8(3) . . . . ?
Ru01 P003 C014 C01R -76.6(4) . . . . ?
Ru01 P003 C014 C01V 99.0(5) . . . . ?
Ru01 P003 C019 C00T 47.2(3) . . . . ?
Ru01 C00G C00O C00X -63.9(3) . . . . ?
Ru01 C00G C00O C01P 121.4(5) . . . . ?
Ru01 C00G C00Z C01D 61.8(3) . . . . ?
Ru01 C00G C00Z C01S -130.1(5) . . . . ?
Ru01 C00O C00X C01D -63.1(3) . . . . ?
Ru01 C00O C00X C01Q 120.9(5) . . . . ?
Ru01 C00X C01D C00Z -63.1(3) . . . . ?
Ru01 C00X C01D C01O 124.0(5) . . . . ?
Ru01 C00Z C01D C00X 62.2(3) . . . . ?
Ru01 C00Z C01D C01O -125.0(5) . . . . ?
P002 C009 C01A C01C -179.2(4) . . . . ?
P002 C00T C019 P003 -47.7(4) . . . . ?
P002 C015 C01K C021 177.8(5) . . . . ?
P003 C00R C00U C00F 179.6(4) . . . . ?
P003 C00R C017 C018 -179.8(4) . . . . ?
P003 C014 C01R C01J 176.6(5) . . . . ?
P003 C014 C01V C020 -176.6(6) . . . . ?
C007 C009 C01A C01C -1.6(7) . . . . ?
C007 C00D C00E C01C -1.1(8) . . . . ?
C008 C00A C00S C00I 1.3(7) . . . . ?
C008 C00A C00S C010 -172.8(4) . . . . ?
C008 C024 C028 C00P -57.3(7) . . . . ?
C008 C024 C028 C01H -179.5(5) . . . . ?
C008 C024 C028 C029 62.9(7) . . . . ?
C008 C2 C3 C00P 63.2(11) . . . . ?
C008 C2 C3 C01H 179.8(7) . . . . ?
C008 C2 C3 C1 -59.3(13) . . . . ?
C009 P002 C00T C019 -98.9(3) . . . . ?
C009 P002 C015 C013 -155.9(4) . . . . ?
C009 P002 C015 C01K 26.9(5) . . . . ?
C009 C007 C00D C00E -1.2(7) . . . . ?
C009 C01A C01C C00E -0.7(8) . . . . ?
C00A C008 C00K C00H -177.2(4) . . . . ?
C00A C008 C024 C00B -28.2(7) . . . . ?
C00A C008 C024 C022 89.6(6) . . . . ?
C00A C008 C024 C028 -150.1(5) . . . . ?
C00A C008 C2 C00B 32.4(10) . . . . ?
C00A C008 C2 C0 -91.6(10) . . . . ?
C00A C008 C2 C3 146.1(8) . . . . ?
C00A C00S C010 C00M 67.3(6) . . . . ?
C00A C00S C010 C01E -173.7(5) . . . . ?
C00A C00S C010 C01T -52.1(6) . . . . ?
C00B C00C C00Y C01H 2.4(9) . . . . ?
C00B C00I C00S C00A -1.4(8) . . . . ?
C00B C00I C00S C010 172.5(5) . . . . ?
C00B C024 C028 C00P 180.0(5) . . . . ?
C00B C024 C028 C01H 57.8(7) . . . . ?
C00B C024 C028 C029 -59.8(7) . . . . ?
C00B C2 C3 C00P -179.1(7) . . . . ?
C00B C2 C3 C01H -62.5(11) . . . . ?
C00B C2 C3 C1 58.4(12) . . . . ?
C00C C00B C00I C00S 179.7(5) . . . . ?
C00C C00B C024 C008 -164.9(5) . . . . ?
C00C C00B C024 C022 78.6(7) . . . . ?
C00C C00B C024 C028 -43.6(7) . . . . ?
C00C C00B C2 C008 164.6(6) . . . . ?
C00C C00B C2 C0 -73.2(11) . . . . ?
C00C C00B C2 C3 49.2(10) . . . . ?
C00C C00Y C01H C00N 179.8(5) . . . . ?
C00C C00Y C01H C028 14.5(8) . . . . ?
C00C C00Y C01H C3 -17.8(9) . . . . ?
C00D C007 C009 P002 -179.8(4) . . . . ?
C00D C007 C009 C01A 2.5(7) . . . . ?
C00D C00E C01C C01A 2.0(8) . . . . ?
C00F C016 C018 C017 -1.6(9) . . . . ?
C00G C00O C00X Ru01 64.8(3) . . . . ?
C00G C00O C00X C01D 1.7(5) . . . . ?
C00G C00O C00X C01Q -174.3(5) . . . . ?
C00G C00Z C01D Ru01 -62.3(3) . . . . ?
C00G C00Z C01D C00X 0.0(6) . . . . ?
C00G C00Z C01D C01O 172.8(4) . . . . ?
C00H C00P C00Q C01L -179.3(5) . . . . ?
C00H C00P C028 C01H 163.1(5) . . . . ?
C00H C00P C028 C024 43.4(7) . . . . ?
C00H C00P C028 C029 -78.1(7) . . . . ?
C00H C00P C3 C01H -167.7(6) . . . . ?
C00H C00P C3 C1 73.3(10) . . . . ?
C00H C00P C3 C2 -50.5(10) . . . . ?
C00I C00B C00C C00W -1.5(8) . . . . ?
C00I C00B C00C C00Y 179.0(5) . . . . ?
C00I C00B C024 C008 28.3(8) . . . . ?
C00I C00B C024 C022 -88.2(7) . . . . ?
C00I C00B C024 C028 149.7(6) . . . . ?
C00I C00B C2 C008 -32.3(10) . . . . ?
C00I C00B C2 C0 90.0(10) . . . . ?
C00I C00B C2 C3 -147.7(8) . . . . ?
C00I C00S C010 C00M -106.6(5) . . . . ?
C00I C00S C010 C01E 12.4(7) . . . . ?
C00I C00S C010 C01T 134.0(5) . . . . ?
C00J C00H C00K C008 173.7(4) . . . . ?
C00J C00H C00P C00Q 1.5(8) . . . . ?
C00J C00H C00P C028 169.8(5) . . . . ?
C00J C00H C00P C3 -157.6(6) . . . . ?
C00K C008 C00A C00S 178.8(5) . . . . ?
C00K C008 C024 C00B 166.4(5) . . . . ?
C00K C008 C024 C022 -75.8(6) . . . . ?
C00K C008 C024 C028 44.5(7) . . . . ?
C00K C008 C2 C00B -163.5(6) . . . . ?
C00K C008 C2 C0 72.5(10) . . . . ?
C00K C008 C2 C3 -49.8(11) . . . . ?
C00K C00H C00P C00Q 179.7(5) . . . . ?
C00K C00H C00P C028 -12.0(7) . . . . ?
C00K C00H C00P C3 20.6(8) . . . . ?
C00N C01H C028 C00P 29.7(8) . . . . ?
C00N C01H C028 C024 149.4(5) . . . . ?
C00N C01H C028 C029 -90.4(7) . . . . ?
C00N C01H C3 C00P -30.7(10) . . . . ?
C00N C01H C3 C1 89.9(10) . . . . ?
C00N C01H C3 C2 -146.7(8) . . . . ?
C00O C00G C00Z Ru01 -60.8(3) . . . . ?
C00O C00G C00Z C01D 1.1(5) . . . . ?
C00O C00G C00Z C01S 169.1(5) . . . . ?
C00O C00X C01D Ru01 62.1(3) . . . . ?
C00O C00X C01D C00Z -1.1(6) . . . . ?
C00O C00X C01D C01O -174.0(4) . . . . ?
C00P C00H C00K C008 -4.5(7) . . . . ?
C00P C00Q C01L C00N 3.6(8) . . . . ?
C00P C00Q C01L C012 -175.1(5) . . . . ?
C00Q C00P C028 C01H -28.0(7) . . . . ?
C00Q C00P C028 C024 -147.7(5) . . . . ?
C00Q C00P C028 C029 90.9(7) . . . . ?
C00Q C00P C3 C01H 32.3(10) . . . . ?
C00Q C00P C3 C1 -86.8(10) . . . . ?
C00Q C00P C3 C2 149.5(8) . . . . ?
C00R P003 C014 C01R 57.4(5) . . . . ?
C00R P003 C014 C01V -127.0(5) . . . . ?
C00R P003 C019 C00T -81.0(3) . . . . ?
C00R C017 C018 C016 0.7(8) . . . . ?
C00T P002 C009 C007 133.1(4) . . . . ?
C00T P002 C009 C01A -49.3(4) . . . . ?
C00T P002 C015 C013 -50.0(4) . . . . ?
C00T P002 C015 C01K 132.7(4) . . . . ?
C00U C00F C016 C018 1.5(8) . . . . ?
C00U C00R C017 C018 0.3(8) . . . . ?
C00V C012 C01L C00N -65.0(6) . . . . ?
C00V C012 C01L C00Q 113.7(5) . . . . ?
C00W C00C C00Y C01H -177.1(5) . . . . ?
C00Y C01H C028 C00P -164.0(5) . . . . ?
C00Y C01H C028 C024 -44.3(7) . . . . ?
C00Y C01H C028 C029 75.9(7) . . . . ?
C00Y C01H C3 C00P 165.9(6) . . . . ?
C00Y C01H C3 C1 -73.5(10) . . . . ?
C00Y C01H C3 C2 50.0(11) . . . . ?
C00Z C00G C00O Ru01 62.2(3) . . . . ?
C00Z C00G C00O C00X -1.7(5) . . . . ?
C00Z C00G C00O C01P -176.3(5) . . . . ?
C011 Si04 C01M C025 48.6(6) . . . . ?
C011 Si04 C01M C026 174.7(5) . . . . ?
C013 C015 C01K C021 0.5(9) . . . . ?
C013 C01I C01W C021 0.1(10) . . . . ?
C014 P003 C00R C00U -146.9(4) . . . . ?
C014 P003 C00R C017 33.1(4) . . . . ?
C014 P003 C019 C00T 174.1(3) . . . . ?
C014 C01V C020 C01U 0.5(13) . . . . ?
C015 P002 C009 C007 -121.3(4) . . . . ?
C015 P002 C009 C01A 56.3(4) . . . . ?
C015 P002 C00T C019 157.9(3) . . . . ?
C015 C013 C01I C01W 0.8(9) . . . . ?
C015 C01K C021 C01W 0.3(10) . . . . ?
C016 C00F C00U C00R -0.4(8) . . . . ?
C017 C00R C00U C00F -0.4(7) . . . . ?
C019 P003 C00R C00U 105.4(4) . . . . ?
C019 P003 C00R C017 -74.5(4) . . . . ?
C019 P003 C014 C01R 163.2(4) . . . . ?
C019 P003 C014 C01V -21.2(6) . . . . ?
C01B C012 C01L C00N 174.5(5) . . . . ?
C01B C012 C01L C00Q -6.7(7) . . . . ?
C01F C00G C00O Ru01 -126.0(5) . . . . ?
C01F C00G C00O C00X 170.0(4) . . . . ?
C01F C00G C00O C01P -4.6(7) . . . . ?
C01F C00G C00Z Ru01 127.6(5) . . . . ?
C01F C00G C00Z C01D -170.6(5) . . . . ?
C01F C00G C00Z C01S -2.6(8) . . . . ?
C01G C012 C01L C00N 54.5(6) . . . . ?
C01G C012 C01L C00Q -126.8(5) . . . . ?
C01H C00N C01L C00Q -1.8(8) . . . . ?
C01H C00N C01L C012 177.0(5) . . . . ?
C01I C013 C015 P002 -178.4(4) . . . . ?
C01I C013 C015 C01K -1.1(8) . . . . ?
C01I C01W C021 C01K -0.6(10) . . . . ?
C01J C01U C020 C01V 0.0(12) . . . . ?
C01L C00N C01H C00Y 179.0(5) . . . . ?
C01L C00N C01H C028 -16.0(8) . . . . ?
C01L C00N C01H C3 17.5(9) . . . . ?
C01M Si04 C011 C01X 54.7(5) . . . . ?
C01M Si04 C011 C01Y 179.0(4) . . . . ?
C01N Si04 C011 C01X -64.0(5) . . . . ?
C01N Si04 C011 C01Y 60.2(5) . . . . ?
C01N Si04 C01M C025 165.9(5) . . . . ?
C01N Si04 C01M C026 -68.1(6) . . . . ?
C01P C00O C00X Ru01 -120.5(5) . . . . ?
C01P C00O C00X C01D 176.4(5) . . . . ?
C01P C00O C00X C01Q 0.3(8) . . . . ?
C01Q C00X C01D Ru01 -122.0(5) . . . . ?
C01Q C00X C01D C00Z 174.8(5) . . . . ?
C01Q C00X C01D C01O 1.9(8) . . . . ?
C01R C014 C01V C020 -0.9(10) . . . . ?
C01R C01J C01U C020 -0.1(10) . . . . ?
C01S C00Z C01D Ru01 129.3(5) . . . . ?
C01S C00Z C01D C00X -168.4(4) . . . . ?
C01S C00Z C01D C01O 4.4(8) . . . . ?
C01U C01J C01R C014 -0.3(9) . . . . ?
C01V C014 C01R C01J 0.8(9) . . . . ?
C01Z Si04 C011 C01X -177.6(4) . . . . ?
C01Z Si04 C011 C01Y -53.3(5) . . . . ?
C01Z Si04 C01M C025 -76.7(6) . . . . ?
C01Z Si04 C01M C026 49.3(6) . . . . ?
C022 C024 C028 C00P 59.7(7) . . . . ?
C022 C024 C028 C01H -62.5(7) . . . . ?
C022 C024 C028 C029 179.9(6) . . . . ?
C024 C008 C00A C00S 14.7(7) . . . . ?
C024 C008 C00K C00H -12.8(7) . . . . ?
C024 C00B C00C C00W -167.4(5) . . . . ?
C024 C00B C00C C00Y 13.0(8) . . . . ?
C024 C00B C00I C00S -14.9(8) . . . . ?
C028 C00P C00Q C01L 12.4(8) . . . . ?
C0 C2 C3 C00P -57.0(13) . . . . ?
C0 C2 C3 C01H 59.6(13) . . . . ?
C0 C2 C3 C1 -179.5(11) . . . . ?
C2 C008 C00A C00S -18.7(8) . . . . ?
C2 C008 C00K C00H 19.8(8) . . . . ?
C2 C00B C00C C00W 160.3(7) . . . . ?
C2 C00B C00C C00Y -19.2(9) . . . . ?
C2 C00B C00I C00S 18.1(9) . . . . ?
C3 C00P C00Q C01L -21.1(9) . . . . ?

_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 1.982
_oxdiff_exptl_absorpt_empirical_full_min 0.632
####################################################################### 
# 
# 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_gk597
_database_code_depnum_ccdc_archive 'CCDC 2278109'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2023-06-30 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;
_audit_creation_date             2023-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H70 P2 Ru'
_chemical_formula_sum            'C64 H70 P2 Ru'
_chemical_formula_weight         1002.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64 H70 P2 Ru1'
_chemical_oxdiff_usercomment     'Angus for George'
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   28.3238(2)
_cell_length_b                   8.83780(10)
_cell_length_c                   44.5941(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.4930(10)
_cell_angle_gamma                90
_cell_volume                     11009.93(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    122647
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.5180
_cell_measurement_theta_min      3.1360
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.533
_exptl_absorpt_coefficient_mu    3.129
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.70a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4224
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 -3 23 0.0257
1 -5 -15 0.0706
7 3 -23 0.0350
2 -6 -7 0.0738
-16 0 -10 0.0510
-12 1 24 0.0659
2 -5 -12 0.0718
13 1 -23 0.0280
1 5 8 0.1592
4 -5 -7 0.0748
18 0 3 0.0242

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
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
-6.5606 -3.2132 23.0244 -0.9444 -0.0240 0.3279
1.3887 -4.9359 -14.8183 0.2544 0.0072 0.9671
6.5995 3.1125 -23.3730 0.9512 0.0242 -0.3078
2.2803 -5.5609 -6.7222 -0.0202 0.1610 0.9867
-16.0751 -0.1122 -9.6646 0.1282 -0.9765 0.1733
-12.1604 0.9692 24.0149 -0.8424 -0.4015 -0.3595
2.0234 -5.2117 -12.1055 0.1629 0.0782 0.9835
13.0664 0.5154 -23.3042 0.8981 0.4279 0.1015
0.5335 5.4921 8.1769 0.0012 0.0090 -1.0000
4.4609 -5.4366 -7.1127 0.0211 0.2717 0.9621
17.6631 -0.1329 3.2801 0.0788 0.9941 -0.0740

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            192618
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.363
_diffrn_reflns_theta_min         3.164
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -27.00   0.50    0.30    --  -46.23 152.00  66.00  166
  2  ω    -92.00 -10.00   0.50    0.30    --  -46.23 121.00 -93.00  164
  3  ω   -118.00 -55.00   0.50    0.30    --  -46.23-152.00  24.00  126
  4  ω     10.00  92.00   0.50    0.30    --   46.23-121.00-176.00  164
  5  ω     27.00 111.00   0.50    0.30    --   46.23-152.00  24.00  168
  6  ω     55.00 118.00   0.50    0.30    --   46.23 152.00  66.00  126
  7  ω   -110.00 -30.00   0.50    0.80    -- -102.37 121.00 -93.00  160
  8  ω   -160.00-125.00   0.50    0.80    -- -102.37-121.00-176.00   70
  9  ω   -134.00-109.00   0.50    0.80    -- -102.37-152.00  24.00   50
 10  ω     85.00 110.00   0.50    0.80    --  102.37 152.00  66.00   50
 11  ω     31.00 131.00   0.50    0.80    --  102.37-152.00  24.00  200
 12  ω     79.00 129.00   0.50    0.80    --  102.37 121.00 -93.00  100
 13  ω     47.00 110.00   0.50    0.80    --  102.37-121.00-176.00  126
 14  ω    -48.00 -17.00   0.50    0.30    --    2.00 130.00  54.01   62
 15  ω    -13.00  14.00   0.50    0.30    --   18.00 102.00  66.79   54
 16  ω    -15.00  10.00   0.50    0.30    --   18.00  98.00 -44.14   50
 17  ω     -8.00  21.00   0.50    0.30    --   22.00 100.00 117.71   58
 18  ω      9.00  39.00   0.50    0.30    --   38.00  90.00  80.84   60
 19  ω     14.00  41.00   0.50    0.30    --   42.00  92.00 -43.25   54
 20  ω     14.00  40.00   0.50    0.30    --   42.00  88.00 -76.71   52
 21  ω     15.00  40.00   0.50    0.30    --   42.00  86.00-177.11   50
 22  ω     17.00  42.00   0.50    0.30    --   46.00  90.00  49.39   50
 23  ω     17.00  42.00   0.50    0.30    --   46.00  90.00-164.50   50
 24  ω    -98.00 -33.00   0.50    0.30    --  -46.23 -19.00-120.00  130
 25  ω     28.00  60.00   0.50    0.30    --   50.00  76.00  87.32   64
 26  ω     82.00 122.00   0.50    0.30    --   50.00  76.00  87.32   80
 27  ω     27.00  53.00   0.50    0.30    --   50.00  77.00 150.59   52
 28  ω     77.00 122.00   0.50    0.30    --   50.00  77.00 150.59   90
 29  ω     31.00  62.00   0.50    0.30    --   54.00  77.00 -52.53   62
 30  ω     84.00 126.00   0.50    0.30    --   54.00  77.00  -4.60   84
 31  ω     31.00  78.00   0.50    0.30    --   54.00  77.00  -4.60   94
 32  ω     33.00  64.00   0.50    0.30    --   54.00  76.00 161.42   62
 33  ω     69.00  96.00   0.50    0.30    --   54.00  77.00 -52.53   54
 34  ω     76.00 102.00   0.50    0.30    --   58.00  77.00-115.49   52
 35  ω     68.00  94.00   0.50    0.30    --   58.00  76.00-139.25   52
 36  ω     97.00 130.00   0.50    0.30    --   58.00  77.00  14.47   66
 37  ω     35.00  61.00   0.50    0.30    --   58.00  77.00-115.49   52
 38  ω     37.00  63.00   0.50    0.30    --   58.00  76.00 135.17   52
 39  ω     36.00  69.00   0.50    0.30    --   58.00  77.00  14.47   66
 40  ω     38.00  64.00   0.50    0.30    --   58.00  74.00 100.03   52
 41  ω     36.00  64.00   0.50    0.30    --   58.00  76.00-139.25   56
 42  ω     39.00  75.00   0.50    0.30    --   62.00  77.00-174.41   72
 43  ω     43.00  68.00   0.50    0.30    --   66.00  77.00 -48.00   50
 44  ω     43.00  73.00   0.50    0.30    --   66.00  77.00-108.20   60
 45  ω     43.00  74.00   0.50    0.30    --   66.00  77.00 -25.30   62
 46  ω     43.00  71.00   0.50    0.30    --   66.00  77.00  28.88   56
 47  ω     43.00  68.00   0.50    0.30    --   66.00  77.00 -79.60   50
 48  ω     43.00  68.00   0.50    0.30    --   66.00  77.00-156.18   50
 49  ω     45.00  73.00   0.50    0.30    --   66.00  76.00 147.49   56
 50  ω    -73.00 -47.00   0.50    0.30    --  -70.00 -77.00  24.75   52
 51  ω    -77.00 -47.00   0.50    0.30    --  -70.00 -76.00  68.39   60
 52  ω    -73.00 -47.00   0.50    0.30    --  -70.00 -76.00  98.95   52
 53  ω     47.00  73.00   0.50    0.30    --   70.00  77.00-141.01   52
 54  ω    -77.00 -51.00   0.50    0.30    --  -74.00 -76.00  55.29   52
 55  ω    -78.00 -52.00   0.50    0.30    --  -74.00 -75.00  96.15   52
 56  ω    -77.00 -51.00   0.50    0.30    --  -74.00 -76.00 -14.07   52
 57  ω    -77.00 -51.00   0.50    0.30    --  -74.00 -76.00 -65.24   52
 58  ω    -89.00 -55.00   0.50    0.30    --  -74.00 -73.00  10.37   68
 59  ω     52.00  78.00   0.50    0.30    --   74.00  75.00  56.46   52
 60  ω   -106.00 -57.00   0.50    0.80    --  -78.00 -72.00-174.18   98
 61  ω    -83.00 -57.00   0.50    0.80    --  -78.00 -73.00 -85.12   52
 62  ω    -88.00 -62.00   0.50    0.80    --  -82.00 -72.00 142.44   52
 63  ω    -86.00 -60.00   0.50    0.80    --  -82.00 -74.00 128.97   52
 64  ω    -87.00 -61.00   0.50    0.80    --  -82.00 -73.00-159.51   52
 65  ω    -85.00 -60.00   0.50    0.80    --  -82.00 -75.00 166.78   50
 66  ω    -87.00 -61.00   0.50    0.80    --  -82.00 -72.00 -95.59   52
 67  ω   -101.00 -61.00   0.50    0.80    --  -82.00 -74.00-133.85   80
 68  ω    -87.00 -60.00   0.50    0.80    --  -82.00 -77.00 160.38   54
 69  ω    -86.00 -60.00   0.50    0.80    --  -82.00 -76.00  87.46   52
 70  ω    -91.00 -65.00   0.50    0.80    --  -86.00 -72.00 -67.56   52
 71  ω    -95.00 -64.00   0.50    0.80    --  -86.00 -74.00 -14.47   62
 72  ω   -101.00 -65.00   0.50    0.80    --  -86.00 -73.00 132.51   72
 73  ω    -90.00 -64.00   0.50    0.80    --  -86.00 -74.00  70.54   52
 74  ω   -147.00-121.00   0.50    0.80    --  -86.00 -74.00  70.54   52
 75  ω    -95.00 -64.00   0.50    0.80    --  -86.00 -74.00 -25.98   62
 76  ω   -159.00-115.00   0.50    0.80    --  -86.00 -74.00 -25.98   88
 77  ω    -90.00 -64.00   0.50    0.80    --  -86.00 -74.00-109.87   52
 78  ω   -157.00 -70.00   0.50    0.80    --  -90.00 -69.00  -5.17  174
 79  ω   -162.00 -72.00   0.50    0.80    --  -90.00 -66.00  97.85  180
 80  ω   -104.00 -68.00   0.50    0.80    --  -90.00 -75.00 -36.05   72
 81  ω   -161.00-122.00   0.50    0.80    --  -90.00 -75.00 -36.05   78
 82  ω   -120.00 -72.00   0.50    0.80    --  -90.00 -65.00 -62.37   96
 83  ω    -95.00 -70.00   0.50    0.80    --  -90.00 -71.00  19.79   50
 84  ω   -159.00 -68.00   0.50    0.80    --  -90.00 -74.00   7.19  182
 85  ω   -148.00-118.00   0.50    0.80    --  -90.00 -71.00  19.79   60
 86  ω    -93.00 -68.00   0.50    0.80    --  -90.00 -74.00-111.84   50
 87  ω   -160.00-107.00   0.50    0.80    --  -90.00 -74.00-111.84  106
 88  ω    -94.00 -69.00   0.50    0.80    --  -90.00 -72.00  53.03   50
 89  ω   -160.00 -67.00   0.50    0.80    --  -90.00 -76.00 -70.62  186
 90  ω    -98.00 -71.00   0.50    0.80    --  -94.00 -77.00  75.58   54
 91  ω   -134.00-108.00   0.50    0.80    --  -94.00 -77.00  75.58   52
 92  ω   -167.00 -73.00   0.50    0.80    --  -94.00 -75.00-175.64  188
 93  ω    -99.00 -72.00   0.50    0.80    --  -94.00 -75.00 102.51   54
 94  ω   -167.00-141.00   0.50    0.80    --  -94.00 -75.00 102.51   52
 95  ω   -165.00 -73.00   0.50    0.80    --  -94.00 -75.00-126.91  184
 96  ω    -99.00 -74.00   0.50    0.80    --  -94.00 -70.00 161.21   50
 97  ω   -142.00-104.00   0.50    0.80    --  -94.00 -70.00 161.21   76
 98  ω   -100.00 -73.00   0.50    0.80    --  -94.00 -74.00-146.10   54
 99  ω   -149.00-123.00   0.50    0.80    --  -94.00 -74.00-146.10   52
100  ω   -166.00 -71.00   0.50    0.80    --  -94.00 -77.00-163.30  190
101  ω    -97.00 -71.00   0.50    0.80    --  -94.00 -77.00 122.08   52
102  ω   -153.00-108.00   0.50    0.80    --  -94.00 -77.00 122.08   90
103  ω   -166.00 -71.00   0.50    0.80    --  -94.00 -76.00 127.18  190
104  ω   -166.00 -71.00   0.50    0.80    --  -94.00 -76.00 -79.18  190
105  ω   -169.00 -75.00   0.50    0.80    --  -98.00 -77.00  60.58  188
106  ω   -170.00 -75.00   0.50    0.80    --  -98.00 -76.00  47.51  190
107  ω    -82.00 -57.00   0.50    0.80    -- -102.37 137.00 116.07   50
108  ω   -121.00 -94.00   0.50    0.80    -- -102.37 137.00 116.07   54
109  ω    -62.00 -37.00   0.50    0.80    -- -102.37 105.00  29.16   50
110  ω   -106.00 -65.00   0.50    0.80    -- -102.37 105.00  29.16   82
111  ω   -107.00 -31.00   0.50    0.80    -- -102.37 125.00  60.00  152
112  ω   -108.00 -55.00   0.50    0.80    -- -102.37 108.00 -31.62  106
113  ω   -105.00 -31.00   0.50    0.80    -- -102.37  77.00  90.00  148
114  ω   -119.00 -64.00   0.50    0.80    -- -102.37 152.00  66.00  110
115  ω     42.00  68.00   0.50    0.80    --  102.37 -61.00-120.00   52
116  ω     33.00  65.00   0.50    0.80    --  102.37 -61.00 -30.00   64
117  ω     42.00 103.00   0.50    0.80    --  102.37 -77.00-150.00  122
118  ω     33.00 103.00   0.50    0.80    --  102.37 -94.00-150.00  140
119  ω     30.00  61.00   0.50    0.80    --  102.37 -61.00   0.00   62
;
_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      0.0106647000
_diffrn_orient_matrix_UB_12      0.0461390000
_diffrn_orient_matrix_UB_13      -0.0315390000
_diffrn_orient_matrix_UB_21      0.0539999000
_diffrn_orient_matrix_UB_22      -0.0206660000
_diffrn_orient_matrix_UB_23      0.0114593000
_diffrn_orient_matrix_UB_31      -0.0035776000
_diffrn_orient_matrix_UB_32      -0.1667630000
_diffrn_orient_matrix_UB_33      -0.0100490000
_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                10607
_reflns_number_total             11004
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.43.70a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 41.104a 64-bit (release 16-03-2021))'
_computing_data_reduction        'CrysAlisPro 1.171.43.70a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.611
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         11004
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.090
_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)+(0.0421P)²+24.8448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0934
_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
 C01T-C01U \\sim C01T-C7
 with sigma of 0.02
 C00R-C01S \\sim C00R-C2
 with sigma of 0.02
 C011-C01S \\sim C011-C2
 with sigma of 0.02
 C01S-C01T \\sim C2-C01T
 with sigma of 0.02
 C01S-C01V \\sim C2-C01V
 with sigma of 0.02
 C01S-C01V \\sim C01S-C01W
 with sigma of 0.02
 C01V-C2 \\sim C01W-C2
 with sigma of 0.02
 C00G-C01T \\sim C00G-C3
 with sigma of 0.02
 C016-C01T \\sim C016-C3
 with sigma of 0.02
 C01S-C01T \\sim C01S-C3
 with sigma of 0.02
 C01T-C01U \\sim C3-C01U
 with sigma of 0.02
 C01T-C2 \\sim C3-C2
 with sigma of 0.02
 C01T-C01W \\sim C3-C01W
 with sigma of 0.02
 C01U-C01T \\sim C7-C01S \\sim C2-C01V \\sim C3-C01W
 with sigma of 0.02
 C3-C01S \\sim C2-C01T
 with sigma of 0.02
 C01T-C016 \\sim C3-C016
 with sigma of 0.02
 C01T-C00G \\sim C3-C00G
 with sigma of 0.02
 C01S-C011 \\sim C2-C011
 with sigma of 0.02
 C01S-C00R \\sim C2-C00R
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C01U) = Uanis(C7)
Uanis(C01T) = Uanis(C3)
Uanis(C01S) = Uanis(C2)
Uanis(C01W) = Uanis(C01V)
4. Others
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=1-FVAR(1)
 Sof(C01U)=Sof(H4)=Sof(HJ)=Sof(HK)=FVAR(1)
 Sof(C2)=1-FVAR(2)
 Sof(C01S)=FVAR(2)
 Sof(C01W)=Sof(H6)=Sof(HN)=Sof(HO)=1-FVAR(3)
 Sof(C01V)=Sof(H5)=Sof(HL)=Sof(HM)=FVAR(3)
 Sof(C3)=1-FVAR(4)
 Sof(C01T)=FVAR(4)
5.a Secondary CH2 refined with riding coordinates:
 C00F(H00B,H00C), C00H(H00D,H00E)
5.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00A(H00A), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C012(H012), C013(H013), C014(H014), C015(H015), C017(H017),
 C018(H018), C019(H019), C01A(H01D), C01B(H01E), C01E(H01L), C01F(H01M),
 C01H(H01N), C01K(H01U), C01L(H01V)
5.c Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C), C01C(H01F,H01G,H01H), C01D(H01I,H01J,H01K), C01I(H01O,
 H01P,H01Q), C01J(H01R,H01S,H01T), C01M(H01W,H01X,H01Y), C01N(H01Z,H,HA),
 C01O(H01,HB,HC), C01P(H1,HD,HE), C01Q(H2,HF,HG), C01R(H3,HH,HI), C01U(H4,HJ,
 HK), C01V(H5,HL,HM), C7(H7A,H7B,H7C), C01W(H6,HN,HO)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ru01 Ru 0.21780(2) 0.73991(2) 0.35064(2) 0.02264(6) Uani 1 1 d . . . . .
P002 P 0.16291(2) 0.58829(6) 0.36730(2) 0.02391(11) Uani 1 1 d . . . . .
P003 P 0.23068(2) 0.53272(6) 0.32309(2) 0.02516(12) Uani 1 1 d . . . . .
C004 C 0.29177(8) 0.4926(3) 0.31705(5) 0.0291(4) Uani 1 1 d . . . . .
C005 C 0.09968(8) 0.6439(2) 0.35895(5) 0.0287(4) Uani 1 1 d . . . . .
C006 C 0.26212(8) 0.9415(2) 0.34424(5) 0.0300(5) Uani 1 1 d . . . . .
C007 C 0.19670(8) 0.4984(3) 0.28480(5) 0.0280(4) Uani 1 1 d . . . . .
C008 C 0.32165(8) 0.3842(3) 0.43480(5) 0.0291(4) Uani 1 1 d . . . . .
H008 H 0.288146 0.374853 0.434418 0.035 Uiso 1 1 calc R U . . .
C009 C 0.20495(8) 0.6074(3) 0.42861(5) 0.0303(5) Uani 1 1 d . . . . .
H009 H 0.224808 0.682785 0.421968 0.036 Uiso 1 1 calc R U . . .
C00A C 0.15980(8) 0.5951(3) 0.27276(5) 0.0314(5) Uani 1 1 d . . . . .
H00A H 0.153554 0.682813 0.283792 0.038 Uiso 1 1 calc R U . . .
C00B C 0.16939(8) 0.5402(3) 0.40798(5) 0.0282(4) Uani 1 1 d . . . . .
C00C C 0.33810(8) 0.4942(3) 0.41586(5) 0.0294(5) Uani 1 1 d . . . . .
C00D C 0.26991(8) 0.6379(3) 0.37903(5) 0.0297(5) Uani 1 1 d . . . . .
C00E C 0.24163(9) 0.9634(2) 0.37139(5) 0.0310(5) Uani 1 1 d . . . . .
C00F C 0.21268(8) 0.3643(3) 0.34303(5) 0.0307(5) Uani 1 1 d . . . . .
H00B H 0.212520 0.273014 0.330138 0.037 Uiso 1 1 calc R U . . .
H00C H 0.234989 0.347291 0.362286 0.037 Uiso 1 1 calc R U . . .
C00G C 0.38786(8) 0.5153(3) 0.41688(5) 0.0340(5) Uani 1 1 d D . . . .
C00H C 0.16216(8) 0.3985(3) 0.34934(5) 0.0304(5) Uani 1 1 d . . . . .
H00D H 0.152353 0.320848 0.363096 0.036 Uiso 1 1 calc R U . . .
H00E H 0.139029 0.397165 0.330103 0.036 Uiso 1 1 calc R U . . .
C00I C 0.22360(8) 0.9360(2) 0.31913(5) 0.0276(4) Uani 1 1 d . . . . .
C00J C 0.36842(9) 0.0830(3) 0.49100(5) 0.0341(5) Uani 1 1 d . . . . .
C00K C 0.30305(8) 0.5796(3) 0.39554(5) 0.0300(5) Uani 1 1 d . . . . .
C00L C 0.17965(8) 0.9517(2) 0.33042(5) 0.0290(5) Uani 1 1 d . . . . .
C00M C 0.20492(8) 0.3700(3) 0.26821(5) 0.0328(5) Uani 1 1 d . . . . .
H00M H 0.230195 0.303047 0.276078 0.039 Uiso 1 1 calc R U . . .
C00N C 0.07548(9) 0.6389(3) 0.32900(5) 0.0361(5) Uani 1 1 d . . . . .
H00N H 0.091467 0.600745 0.313465 0.043 Uiso 1 1 calc R U . . .
C00O C 0.13179(9) 0.5650(3) 0.24465(5) 0.0364(5) Uani 1 1 d . . . . .
H00O H 0.106883 0.632668 0.236513 0.044 Uiso 1 1 calc R U . . .
C00P C 0.31006(9) 0.5703(3) 0.29443(5) 0.0343(5) Uani 1 1 d . . . . .
H00P H 0.289830 0.636919 0.281404 0.041 Uiso 1 1 calc R U . . .
C00Q C 0.34794(9) -0.0468(3) 0.50778(5) 0.0367(5) Uani 1 1 d . . . . .
C00R C 0.35196(8) 0.2896(3) 0.45383(5) 0.0290(5) Uani 1 1 d D . . . .
C00S C 0.41780(9) 0.1053(3) 0.49290(5) 0.0365(5) Uani 1 1 d . . . . .
H00S H 0.439009 0.044632 0.506641 0.044 Uiso 1 1 calc R U . . .
C00T C 0.48850(9) 0.5450(3) 0.41982(6) 0.0371(5) Uani 1 1 d . . . . .
H00T H 0.521937 0.555862 0.420096 0.045 Uiso 1 1 calc R U . . .
C00U C 0.33677(8) 0.1778(3) 0.47204(5) 0.0300(5) Uani 1 1 d . . . . .
H00U H 0.303362 0.164900 0.471610 0.036 Uiso 1 1 calc R U . . .
C00V C 0.45720(9) 0.6403(3) 0.40083(6) 0.0385(5) Uani 1 1 d . . . . .
C00W C 0.40758(9) 0.6209(3) 0.39938(6) 0.0353(5) Uani 1 1 d . . . . .
H00W H 0.386534 0.682919 0.385814 0.042 Uiso 1 1 calc R U . . .
C00X C 0.17675(9) 0.3385(3) 0.24038(6) 0.0381(5) Uani 1 1 d . . . . .
H00X H 0.182503 0.249895 0.229463 0.046 Uiso 1 1 calc R U . . .
C00Y C 0.07510(9) 0.6998(3) 0.38127(6) 0.0338(5) Uani 1 1 d . . . . .
H00Y H 0.090653 0.704215 0.401828 0.041 Uiso 1 1 calc R U . . .
C00Z C 0.19113(9) 0.9674(2) 0.36295(5) 0.0312(5) Uani 1 1 d . . . . .
C010 C 0.13141(9) 0.9790(3) 0.31177(6) 0.0408(6) Uani 1 1 d . . . . .
H01A H 0.130332 0.934423 0.291548 0.061 Uiso 1 1 calc R U . . .
H01B H 0.125602 1.088168 0.309779 0.061 Uiso 1 1 calc R U . . .
H01C H 0.106734 0.932405 0.321774 0.061 Uiso 1 1 calc R U . . .
C011 C 0.43712(9) 0.2124(3) 0.47551(5) 0.0353(5) Uani 1 1 d D . . . .
C012 C 0.32199(9) 0.3948(3) 0.33575(6) 0.0402(6) Uani 1 1 d . . . . .
H012 H 0.310142 0.339754 0.351232 0.048 Uiso 1 1 calc R U . . .
C013 C 0.14026(9) 0.4364(3) 0.22859(5) 0.0383(5) Uani 1 1 d . . . . .
H013 H 0.121037 0.415548 0.209496 0.046 Uiso 1 1 calc R U . . .
C014 C 0.14562(10) 0.3950(3) 0.44904(6) 0.0436(6) Uani 1 1 d . . . . .
H014 H 0.124664 0.324130 0.456014 0.052 Uiso 1 1 calc R U . . .
C015 C 0.13953(9) 0.4333(3) 0.41848(5) 0.0361(5) Uani 1 1 d . . . . .
H015 H 0.114849 0.386548 0.404552 0.043 Uiso 1 1 calc R U . . .
C016 C 0.47292(8) 0.4356(3) 0.43823(6) 0.0352(5) Uani 1 1 d D . . . .
C017 C 0.48605(9) 0.2357(3) 0.47616(6) 0.0379(6) Uani 1 1 d . . . . .
H017 H 0.508241 0.177350 0.489758 0.045 Uiso 1 1 calc R U . . .
C018 C 0.21181(9) 0.5650(3) 0.45919(5) 0.0374(5) Uani 1 1 d . . . . .
H018 H 0.237098 0.608927 0.473118 0.045 Uiso 1 1 calc R U . . .
C019 C 0.02864(9) 0.6886(3) 0.32154(6) 0.0443(6) Uani 1 1 d . . . . .
H019 H 0.012928 0.684654 0.301022 0.053 Uiso 1 1 calc R U . . .
C01A C 0.18208(10) 0.4598(3) 0.46930(6) 0.0427(6) Uani 1 1 d . . . . .
H01D H 0.186698 0.431985 0.490160 0.051 Uiso 1 1 calc R U . . .
C01B C 0.50337(9) 0.3415(3) 0.45754(6) 0.0372(5) Uani 1 1 d . . . . .
H01E H 0.536940 0.349524 0.458052 0.045 Uiso 1 1 calc R U . . .
C01C C 0.22917(10) 0.9335(3) 0.28614(5) 0.0365(5) Uani 1 1 d . . . . .
H01F H 0.261735 0.901546 0.284399 0.055 Uiso 1 1 calc R U . . .
H01G H 0.223303 1.035035 0.277487 0.055 Uiso 1 1 calc R U . . .
H01H H 0.206088 0.862355 0.275063 0.055 Uiso 1 1 calc R U . . .
C01D C 0.31468(9) 0.9398(3) 0.34311(6) 0.0403(6) Uani 1 1 d . . . . .
H01I H 0.331707 0.888626 0.361205 0.060 Uiso 1 1 calc R U . . .
H01J H 0.326355 1.044022 0.342529 0.060 Uiso 1 1 calc R U . . .
H01K H 0.320377 0.885833 0.324845 0.060 Uiso 1 1 calc R U . . .
C01E C 0.38715(9) 0.4561(3) 0.30958(6) 0.0429(6) Uani 1 1 d . . . . .
H01L H 0.419691 0.444548 0.307261 0.051 Uiso 1 1 calc R U . . .
C01F C 0.35745(9) 0.5525(3) 0.29051(6) 0.0399(6) Uani 1 1 d . . . . .
H01M H 0.369375 0.605935 0.274852 0.048 Uiso 1 1 calc R U . . .
C01G C 0.47880(10) 0.7604(3) 0.38236(7) 0.0443(6) Uani 1 1 d . . . . .
C01H C 0.02791(10) 0.7491(3) 0.37363(7) 0.0430(6) Uani 1 1 d . . . . .
H01N H 0.011507 0.786789 0.389015 0.052 Uiso 1 1 calc R U . . .
C01I C 0.26937(11) 0.9904(3) 0.40265(5) 0.0430(6) Uani 1 1 d . . . . .
H01O H 0.248058 0.979053 0.417729 0.064 Uiso 1 1 calc R U . . .
H01P H 0.282646 1.093058 0.403805 0.064 Uiso 1 1 calc R U . . .
H01Q H 0.295502 0.916799 0.406816 0.064 Uiso 1 1 calc R U . . .
C01J C 0.15614(11) 1.0006(3) 0.38418(6) 0.0425(6) Uani 1 1 d . . . . .
H01R H 0.123395 0.986653 0.373373 0.064 Uiso 1 1 calc R U . . .
H01S H 0.160314 1.105322 0.391378 0.064 Uiso 1 1 calc R U . . .
H01T H 0.161986 0.931543 0.401584 0.064 Uiso 1 1 calc R U . . .
C01K C 0.36942(10) 0.3774(4) 0.33188(6) 0.0487(7) Uani 1 1 d . . . . .
H01U H 0.389747 0.310449 0.344768 0.058 Uiso 1 1 calc R U . . .
C01L C 0.00476(10) 0.7436(3) 0.34374(7) 0.0459(7) Uani 1 1 d . . . . .
H01V H -0.027383 0.777595 0.338604 0.055 Uiso 1 1 calc R U . . .
C01M C 0.31256(10) 0.0125(3) 0.52734(6) 0.0465(6) Uani 1 1 d . . . . .
H01W H 0.287361 0.070518 0.514618 0.070 Uiso 1 1 calc R U . . .
H01X H 0.329391 0.077974 0.543361 0.070 Uiso 1 1 calc R U . . .
H01Y H 0.298203 -0.072884 0.536587 0.070 Uiso 1 1 calc R U . . .
C01N C 0.32073(11) -0.1553(3) 0.48334(6) 0.0466(6) Uani 1 1 d . . . . .
H01Z H 0.310426 -0.245447 0.493307 0.070 Uiso 1 1 calc R U . . .
H H 0.341998 -0.185357 0.469139 0.070 Uiso 1 1 calc R U . . .
HA H 0.292642 -0.103338 0.472194 0.070 Uiso 1 1 calc R U . . .
C01O C 0.38602(10) -0.1381(4) 0.52777(7) 0.0524(7) Uani 1 1 d . . . . .
H01 H 0.403590 -0.072408 0.543472 0.079 Uiso 1 1 calc R U . . .
HB H 0.408264 -0.180615 0.515336 0.079 Uiso 1 1 calc R U . . .
HC H 0.370864 -0.220442 0.537430 0.079 Uiso 1 1 calc R U . . .
C01P C 0.44152(11) 0.8607(4) 0.36417(8) 0.0563(8) Uani 1 1 d . . . . .
H1 H 0.423038 0.911804 0.377922 0.085 Uiso 1 1 calc R U . . .
HD H 0.419998 0.798949 0.349604 0.085 Uiso 1 1 calc R U . . .
HE H 0.457311 0.936335 0.353171 0.085 Uiso 1 1 calc R U . . .
C01Q C 0.51335(11) 0.8612(4) 0.40445(9) 0.0601(8) Uani 1 1 d . . . . .
H2 H 0.527872 0.937198 0.392813 0.090 Uiso 1 1 calc R U . . .
HF H 0.538530 0.798108 0.415917 0.090 Uiso 1 1 calc R U . . .
HG H 0.495486 0.911957 0.418596 0.090 Uiso 1 1 calc R U . . .
C01R C 0.50799(12) 0.6828(4) 0.36061(8) 0.0591(8) Uani 1 1 d . . . . .
H3 H 0.486710 0.620270 0.346067 0.089 Uiso 1 1 calc R U . . .
HH H 0.532685 0.618795 0.372290 0.089 Uiso 1 1 calc R U . . .
HI H 0.523200 0.759853 0.349593 0.089 Uiso 1 1 calc R U . . .
C01S C 0.4051(2) 0.3434(7) 0.46061(14) 0.0292(7) Uani 0.380(5) 1 d D . P A 1
C01T C 0.42050(13) 0.4441(4) 0.44427(8) 0.0285(7) Uani 0.607(5) 1 d D . P A 2
C01U C 0.41945(16) 0.5434(5) 0.47312(9) 0.0355(8) Uani 0.614(6) 1 d D . P A 2
H4 H 0.386535 0.550105 0.477156 0.053 Uiso 0.614(6) 1 calc R U P A 2
HJ H 0.431283 0.645085 0.469691 0.053 Uiso 0.614(6) 1 calc R U P A 2
HK H 0.439869 0.497282 0.490612 0.053 Uiso 0.614(6) 1 calc R U P A 2
C01V C 0.40458(15) 0.1833(5) 0.41993(9) 0.0322(7) Uani 0.607(5) 1 d D . P A 2
H5 H 0.394717 0.079976 0.423926 0.048 Uiso 0.607(5) 1 calc R U P A 2
HL H 0.437099 0.181762 0.415098 0.048 Uiso 0.607(5) 1 calc R U P A 2
HM H 0.382542 0.225539 0.402714 0.048 Uiso 0.607(5) 1 calc R U P A 2
C7 C 0.4091(3) 0.4816(8) 0.48251(16) 0.0355(8) Uani 0.386(6) 1 d D . P A 1
H7A H 0.388024 0.562736 0.473235 0.053 Uiso 0.386(6) 1 calc R U P A 1
H7B H 0.442264 0.517890 0.486288 0.053 Uiso 0.386(6) 1 calc R U P A 1
H7C H 0.399584 0.451253 0.501782 0.053 Uiso 0.386(6) 1 calc R U P A 1
C2 C 0.40361(13) 0.2831(4) 0.44866(9) 0.0292(7) Uani 0.620(5) 1 d D . P A 2
C01W C 0.4167(2) 0.2430(7) 0.40864(15) 0.0322(7) Uani 0.393(5) 1 d D . P A 1
H6 H 0.435582 0.158730 0.418641 0.048 Uiso 0.393(5) 1 calc R U P A 1
HN H 0.428953 0.270817 0.390069 0.048 Uiso 0.393(5) 1 calc R U P A 1
HO H 0.383121 0.212444 0.403425 0.048 Uiso 0.393(5) 1 calc R U P A 1
C3 C 0.42076(19) 0.3809(7) 0.43046(13) 0.0285(7) Uani 0.393(5) 1 d D . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 P002 2.2686(5) . ?
Ru01 P003 2.2676(5) . ?
Ru01 C006 2.224(2) . ?
Ru01 C00D 1.994(2) . ?
Ru01 C00E 2.238(2) . ?
Ru01 C00I 2.254(2) . ?
Ru01 C00L 2.272(2) . ?
Ru01 C00Z 2.248(2) . ?
P002 C005 1.835(2) . ?
P002 C00B 1.842(2) . ?
P002 C00H 1.858(2) . ?
P003 C004 1.830(2) . ?
P003 C007 1.842(2) . ?
P003 C00F 1.848(2) . ?
C004 C00P 1.389(3) . ?
C004 C012 1.392(3) . ?
C005 C00N 1.398(3) . ?
C005 C00Y 1.396(3) . ?
C006 C00E 1.439(3) . ?
C006 C00I 1.429(3) . ?
C006 C01D 1.498(3) . ?
C007 C00A 1.388(3) . ?
C007 C00M 1.395(3) . ?
C008 H008 0.9500 . ?
C008 C00C 1.416(3) . ?
C008 C00R 1.384(3) . ?
C009 H009 0.9500 . ?
C009 C00B 1.381(3) . ?
C009 C018 1.397(3) . ?
C00A H00A 0.9500 . ?
C00A C00O 1.394(3) . ?
C00B C015 1.399(3) . ?
C00C C00G 1.415(3) . ?
C00C C00K 1.442(3) . ?
C00D C00K 1.209(3) . ?
C00E C00Z 1.418(3) . ?
C00E C01I 1.502(3) . ?
C00F H00B 0.9900 . ?
C00F H00C 0.9900 . ?
C00F C00H 1.533(3) . ?
C00G C00W 1.391(3) . ?
C00G C01T 1.539(4) . ?
C00G C3 1.569(6) . ?
C00H H00D 0.9900 . ?
C00H H00E 0.9900 . ?
C00I C00L 1.424(3) . ?
C00I C01C 1.505(3) . ?
C00J C00Q 1.535(3) . ?
C00J C00S 1.401(3) . ?
C00J C00U 1.404(3) . ?
C00L C00Z 1.440(3) . ?
C00L C010 1.497(3) . ?
C00M H00M 0.9500 . ?
C00M C00X 1.389(3) . ?
C00N H00N 0.9500 . ?
C00N C019 1.385(4) . ?
C00O H00O 0.9500 . ?
C00O C013 1.385(4) . ?
C00P H00P 0.9500 . ?
C00P C01F 1.391(3) . ?
C00Q C01M 1.526(4) . ?
C00Q C01N 1.557(4) . ?
C00Q C01O 1.514(4) . ?
C00R C00U 1.392(3) . ?
C00R C01S 1.560(6) . ?
C00R C2 1.519(4) . ?
C00S H00S 0.9500 . ?
C00S C011 1.392(3) . ?
C00T H00T 0.9500 . ?
C00T C00V 1.402(4) . ?
C00T C016 1.387(3) . ?
C00U H00U 0.9500 . ?
C00V C00W 1.407(3) . ?
C00V C01G 1.532(3) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C013 1.384(4) . ?
C00Y H00Y 0.9500 . ?
C00Y C01H 1.394(4) . ?
C00Z C01J 1.508(3) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 C017 1.396(4) . ?
C011 C01S 1.550(6) . ?
C011 C2 1.533(4) . ?
C012 H012 0.9500 . ?
C012 C01K 1.391(4) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C015 1.387(3) . ?
C014 C01A 1.379(4) . ?
C015 H015 0.9500 . ?
C016 C01B 1.390(3) . ?
C016 C01T 1.554(4) . ?
C016 C3 1.539(6) . ?
C017 H017 0.9500 . ?
C017 C01B 1.392(4) . ?
C018 H018 0.9500 . ?
C018 C01A 1.379(4) . ?
C019 H019 0.9500 . ?
C019 C01L 1.377(4) . ?
C01A H01D 0.9500 . ?
C01B H01E 0.9500 . ?
C01C H01F 0.9800 . ?
C01C H01G 0.9800 . ?
C01C H01H 0.9800 . ?
C01D H01I 0.9800 . ?
C01D H01J 0.9800 . ?
C01D H01K 0.9800 . ?
C01E H01L 0.9500 . ?
C01E C01F 1.386(4) . ?
C01E C01K 1.375(4) . ?
C01F H01M 0.9500 . ?
C01G C01P 1.509(4) . ?
C01G C01Q 1.550(4) . ?
C01G C01R 1.536(4) . ?
C01H H01N 0.9500 . ?
C01H C01L 1.386(4) . ?
C01I H01O 0.9800 . ?
C01I H01P 0.9800 . ?
C01I H01Q 0.9800 . ?
C01J H01R 0.9800 . ?
C01J H01S 0.9800 . ?
C01J H01T 0.9800 . ?
C01K H01U 0.9500 . ?
C01L H01V 0.9500 . ?
C01M H01W 0.9800 . ?
C01M H01X 0.9800 . ?
C01M H01Y 0.9800 . ?
C01N H01Z 0.9800 . ?
C01N H 0.9800 . ?
C01N HA 0.9800 . ?
C01O H01 0.9800 . ?
C01O HB 0.9800 . ?
C01O HC 0.9800 . ?
C01P H1 0.9800 . ?
C01P HD 0.9800 . ?
C01P HE 0.9800 . ?
C01Q H2 0.9800 . ?
C01Q HF 0.9800 . ?
C01Q HG 0.9800 . ?
C01R H3 0.9800 . ?
C01R HH 0.9800 . ?
C01R HI 0.9800 . ?
C01S C7 1.556(8) . ?
C01S C3 1.520(8) . ?
C01T C01U 1.561(5) . ?
C01T C2 1.525(5) . ?
C01U H4 0.9800 . ?
C01U HJ 0.9800 . ?
C01U HK 0.9800 . ?
C01V H5 0.9800 . ?
C01V HL 0.9800 . ?
C01V HM 0.9800 . ?
C01V C2 1.559(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C01W H6 0.9800 . ?
C01W HN 0.9800 . ?
C01W HO 0.9800 . ?
C01W C3 1.552(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P002 Ru01 C00L 108.05(6) . . ?
P003 Ru01 P002 83.14(2) . . ?
P003 Ru01 C00L 123.97(6) . . ?
C006 Ru01 P002 161.21(6) . . ?
C006 Ru01 P003 115.64(6) . . ?
C006 Ru01 C00E 37.64(8) . . ?
C006 Ru01 C00I 37.22(8) . . ?
C006 Ru01 C00L 62.02(9) . . ?
C006 Ru01 C00Z 62.25(9) . . ?
C00D Ru01 P002 90.03(6) . . ?
C00D Ru01 P003 79.09(7) . . ?
C00D Ru01 C006 93.96(9) . . ?
C00D Ru01 C00E 89.72(9) . . ?
C00D Ru01 C00I 128.37(9) . . ?
C00D Ru01 C00L 151.39(9) . . ?
C00D Ru01 C00Z 119.51(9) . . ?
C00E Ru01 P002 124.20(6) . . ?
C00E Ru01 P003 150.73(6) . . ?
C00E Ru01 C00I 62.04(8) . . ?
C00E Ru01 C00L 61.85(8) . . ?
C00E Ru01 C00Z 36.87(9) . . ?
C00I Ru01 P002 141.51(6) . . ?
C00I Ru01 P003 104.39(6) . . ?
C00I Ru01 C00L 36.68(8) . . ?
C00Z Ru01 P002 99.92(6) . . ?
C00Z Ru01 P003 160.95(6) . . ?
C00Z Ru01 C00I 61.73(8) . . ?
C00Z Ru01 C00L 37.15(8) . . ?
C005 P002 Ru01 118.28(7) . . ?
C005 P002 C00B 101.37(10) . . ?
C005 P002 C00H 102.31(10) . . ?
C00B P002 Ru01 119.76(8) . . ?
C00B P002 C00H 102.02(10) . . ?
C00H P002 Ru01 110.60(7) . . ?
C004 P003 Ru01 118.49(8) . . ?
C004 P003 C007 101.17(10) . . ?
C004 P003 C00F 104.91(10) . . ?
C007 P003 Ru01 121.94(8) . . ?
C007 P003 C00F 99.79(10) . . ?
C00F P003 Ru01 107.95(7) . . ?
C00P C004 P003 119.08(17) . . ?
C00P C004 C012 118.4(2) . . ?
C012 C004 P003 122.33(18) . . ?
C00N C005 P002 119.59(17) . . ?
C00Y C005 P002 122.33(18) . . ?
C00Y C005 C00N 118.0(2) . . ?
C00E C006 Ru01 71.68(12) . . ?
C00E C006 C01D 124.8(2) . . ?
C00I C006 Ru01 72.51(12) . . ?
C00I C006 C00E 107.6(2) . . ?
C00I C006 C01D 127.4(2) . . ?
C01D C006 Ru01 125.57(17) . . ?
C00A C007 P003 120.16(17) . . ?
C00A C007 C00M 118.5(2) . . ?
C00M C007 P003 121.21(18) . . ?
C00C C008 H008 118.4 . . ?
C00R C008 H008 118.4 . . ?
C00R C008 C00C 123.3(2) . . ?
C00B C009 H009 119.9 . . ?
C00B C009 C018 120.2(2) . . ?
C018 C009 H009 119.9 . . ?
C007 C00A H00A 119.6 . . ?
C007 C00A C00O 120.7(2) . . ?
C00O C00A H00A 119.6 . . ?
C009 C00B P002 119.98(17) . . ?
C009 C00B C015 118.8(2) . . ?
C015 C00B P002 121.19(18) . . ?
C008 C00C C00K 118.3(2) . . ?
C00G C00C C008 119.7(2) . . ?
C00G C00C C00K 122.0(2) . . ?
C00K C00D Ru01 176.9(2) . . ?
C006 C00E Ru01 70.69(12) . . ?
C006 C00E C01I 125.5(2) . . ?
C00Z C00E Ru01 71.95(13) . . ?
C00Z C00E C006 108.00(19) . . ?
C00Z C00E C01I 126.3(2) . . ?
C01I C00E Ru01 126.88(17) . . ?
P003 C00F H00B 110.6 . . ?
P003 C00F H00C 110.6 . . ?
H00B C00F H00C 108.7 . . ?
C00H C00F P003 105.62(15) . . ?
C00H C00F H00B 110.6 . . ?
C00H C00F H00C 110.6 . . ?
C00C C00G C01T 115.9(2) . . ?
C00C C00G C3 116.0(3) . . ?
C00W C00G C00C 124.1(2) . . ?
C00W C00G C01T 118.4(2) . . ?
C00W C00G C3 117.2(3) . . ?
P002 C00H H00D 110.1 . . ?
P002 C00H H00E 110.1 . . ?
C00F C00H P002 108.21(15) . . ?
C00F C00H H00D 110.1 . . ?
C00F C00H H00E 110.1 . . ?
H00D C00H H00E 108.4 . . ?
C006 C00I Ru01 70.27(12) . . ?
C006 C00I C01C 125.2(2) . . ?
C00L C00I Ru01 72.36(12) . . ?
C00L C00I C006 108.57(19) . . ?
C00L C00I C01C 125.8(2) . . ?
C01C C00I Ru01 128.91(16) . . ?
C00S C00J C00Q 122.0(2) . . ?
C00S C00J C00U 119.0(2) . . ?
C00U C00J C00Q 119.0(2) . . ?
C00D C00K C00C 172.3(2) . . ?
C00I C00L Ru01 70.96(12) . . ?
C00I C00L C00Z 107.5(2) . . ?
C00I C00L C010 126.2(2) . . ?
C00Z C00L Ru01 70.50(12) . . ?
C00Z C00L C010 125.3(2) . . ?
C010 C00L Ru01 133.15(16) . . ?
C007 C00M H00M 119.5 . . ?
C00X C00M C007 121.0(2) . . ?
C00X C00M H00M 119.5 . . ?
C005 C00N H00N 119.4 . . ?
C019 C00N C005 121.3(2) . . ?
C019 C00N H00N 119.4 . . ?
C00A C00O H00O 120.0 . . ?
C013 C00O C00A 120.0(2) . . ?
C013 C00O H00O 120.0 . . ?
C004 C00P H00P 119.4 . . ?
C004 C00P C01F 121.2(2) . . ?
C01F C00P H00P 119.4 . . ?
C00J C00Q C01N 107.6(2) . . ?
C01M C00Q C00J 111.0(2) . . ?
C01M C00Q C01N 108.4(2) . . ?
C01O C00Q C00J 113.3(2) . . ?
C01O C00Q C01M 108.5(2) . . ?
C01O C00Q C01N 107.8(2) . . ?
C008 C00R C00U 124.5(2) . . ?
C008 C00R C01S 114.6(3) . . ?
C008 C00R C2 116.5(2) . . ?
C00U C00R C01S 119.0(3) . . ?
C00U C00R C2 117.3(2) . . ?
C00J C00S H00S 118.6 . . ?
C011 C00S C00J 122.8(2) . . ?
C011 C00S H00S 118.6 . . ?
C00V C00T H00T 118.5 . . ?
C016 C00T H00T 118.5 . . ?
C016 C00T C00V 123.0(2) . . ?
C00J C00U H00U 118.4 . . ?
C00R C00U C00J 123.2(2) . . ?
C00R C00U H00U 118.4 . . ?
C00T C00V C00W 118.8(2) . . ?
C00T C00V C01G 118.2(2) . . ?
C00W C00V C01G 123.0(2) . . ?
C00G C00W C00V 123.1(2) . . ?
C00G C00W H00W 118.4 . . ?
C00V C00W H00W 118.4 . . ?
C00M C00X H00X 120.1 . . ?
C013 C00X C00M 119.8(2) . . ?
C013 C00X H00X 120.1 . . ?
C005 C00Y H00Y 119.8 . . ?
C01H C00Y C005 120.5(2) . . ?
C01H C00Y H00Y 119.8 . . ?
C00E C00Z Ru01 71.19(13) . . ?
C00E C00Z C00L 108.37(19) . . ?
C00E C00Z C01J 125.2(2) . . ?
C00L C00Z Ru01 72.35(12) . . ?
C00L C00Z C01J 126.1(2) . . ?
C01J C00Z Ru01 127.57(16) . . ?
C00L C010 H01A 109.5 . . ?
C00L C010 H01B 109.5 . . ?
C00L C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00S C011 C017 124.6(2) . . ?
C00S C011 C01S 119.4(3) . . ?
C00S C011 C2 117.5(2) . . ?
C017 C011 C01S 114.0(3) . . ?
C017 C011 C2 116.2(2) . . ?
C004 C012 H012 119.8 . . ?
C01K C012 C004 120.3(2) . . ?
C01K C012 H012 119.8 . . ?
C00O C013 C00X 119.9(2) . . ?
C00O C013 H013 120.0 . . ?
C00X C013 H013 120.0 . . ?
C015 C014 H014 120.0 . . ?
C01A C014 H014 120.0 . . ?
C01A C014 C015 120.0(2) . . ?
C00B C015 H015 119.7 . . ?
C014 C015 C00B 120.7(2) . . ?
C014 C015 H015 119.7 . . ?
C00T C016 C01B 124.0(2) . . ?
C00T C016 C01T 118.4(2) . . ?
C00T C016 C3 118.2(3) . . ?
C01B C016 C01T 115.7(2) . . ?
C01B C016 C3 115.2(3) . . ?
C011 C017 H017 118.9 . . ?
C01B C017 C011 122.2(2) . . ?
C01B C017 H017 118.9 . . ?
C009 C018 H018 119.8 . . ?
C01A C018 C009 120.4(2) . . ?
C01A C018 H018 119.8 . . ?
C00N C019 H019 119.9 . . ?
C01L C019 C00N 120.3(3) . . ?
C01L C019 H019 119.9 . . ?
C014 C01A H01D 120.1 . . ?
C018 C01A C014 119.8(2) . . ?
C018 C01A H01D 120.1 . . ?
C016 C01B C017 121.9(2) . . ?
C016 C01B H01E 119.1 . . ?
C017 C01B H01E 119.1 . . ?
C00I C01C H01F 109.5 . . ?
C00I C01C H01G 109.5 . . ?
C00I C01C H01H 109.5 . . ?
H01F C01C H01G 109.5 . . ?
H01F C01C H01H 109.5 . . ?
H01G C01C H01H 109.5 . . ?
C006 C01D H01I 109.5 . . ?
C006 C01D H01J 109.5 . . ?
C006 C01D H01K 109.5 . . ?
H01I C01D H01J 109.5 . . ?
H01I C01D H01K 109.5 . . ?
H01J C01D H01K 109.5 . . ?
C01F C01E H01L 120.1 . . ?
C01K C01E H01L 120.1 . . ?
C01K C01E C01F 119.9(2) . . ?
C00P C01F H01M 120.2 . . ?
C01E C01F C00P 119.5(2) . . ?
C01E C01F H01M 120.2 . . ?
C00V C01G C01Q 108.8(3) . . ?
C00V C01G C01R 109.6(2) . . ?
C01P C01G C00V 112.9(2) . . ?
C01P C01G C01Q 108.5(2) . . ?
C01P C01G C01R 108.9(3) . . ?
C01R C01G C01Q 108.0(3) . . ?
C00Y C01H H01N 119.8 . . ?
C01L C01H C00Y 120.5(3) . . ?
C01L C01H H01N 119.8 . . ?
C00E C01I H01O 109.5 . . ?
C00E C01I H01P 109.5 . . ?
C00E C01I H01Q 109.5 . . ?
H01O C01I H01P 109.5 . . ?
H01O C01I H01Q 109.5 . . ?
H01P C01I H01Q 109.5 . . ?
C00Z C01J H01R 109.5 . . ?
C00Z C01J H01S 109.5 . . ?
C00Z C01J H01T 109.5 . . ?
H01R C01J H01S 109.5 . . ?
H01R C01J H01T 109.5 . . ?
H01S C01J H01T 109.5 . . ?
C012 C01K H01U 119.7 . . ?
C01E C01K C012 120.6(2) . . ?
C01E C01K H01U 119.7 . . ?
C019 C01L C01H 119.6(3) . . ?
C019 C01L H01V 120.2 . . ?
C01H C01L H01V 120.2 . . ?
C00Q C01M H01W 109.5 . . ?
C00Q C01M H01X 109.5 . . ?
C00Q C01M H01Y 109.5 . . ?
H01W C01M H01X 109.5 . . ?
H01W C01M H01Y 109.5 . . ?
H01X C01M H01Y 109.5 . . ?
C00Q C01N H01Z 109.5 . . ?
C00Q C01N H 109.5 . . ?
C00Q C01N HA 109.5 . . ?
H01Z C01N H 109.5 . . ?
H01Z C01N HA 109.5 . . ?
H C01N HA 109.5 . . ?
C00Q C01O H01 109.5 . . ?
C00Q C01O HB 109.5 . . ?
C00Q C01O HC 109.5 . . ?
H01 C01O HB 109.5 . . ?
H01 C01O HC 109.5 . . ?
HB C01O HC 109.5 . . ?
C01G C01P H1 109.5 . . ?
C01G C01P HD 109.5 . . ?
C01G C01P HE 109.5 . . ?
H1 C01P HD 109.5 . . ?
H1 C01P HE 109.5 . . ?
HD C01P HE 109.5 . . ?
C01G C01Q H2 109.5 . . ?
C01G C01Q HF 109.5 . . ?
C01G C01Q HG 109.5 . . ?
H2 C01Q HF 109.5 . . ?
H2 C01Q HG 109.5 . . ?
HF C01Q HG 109.5 . . ?
C01G C01R H3 109.5 . . ?
C01G C01R HH 109.5 . . ?
C01G C01R HI 109.5 . . ?
H3 C01R HH 109.5 . . ?
H3 C01R HI 109.5 . . ?
HH C01R HI 109.5 . . ?
C011 C01S C00R 109.5(4) . . ?
C011 C01S C7 109.9(5) . . ?
C7 C01S C00R 109.2(5) . . ?
C3 C01S C00R 107.9(4) . . ?
C3 C01S C011 107.9(4) . . ?
C3 C01S C7 112.5(5) . . ?
C00G C01T C016 110.4(3) . . ?
C00G C01T C01U 109.5(3) . . ?
C016 C01T C01U 108.6(3) . . ?
C2 C01T C00G 108.9(3) . . ?
C2 C01T C016 107.8(3) . . ?
C2 C01T C01U 111.7(3) . . ?
C01T C01U H4 109.5 . . ?
C01T C01U HJ 109.5 . . ?
C01T C01U HK 109.5 . . ?
H4 C01U HJ 109.5 . . ?
H4 C01U HK 109.5 . . ?
HJ C01U HK 109.5 . . ?
H5 C01V HL 109.5 . . ?
H5 C01V HM 109.5 . . ?
HL C01V HM 109.5 . . ?
C2 C01V H5 109.5 . . ?
C2 C01V HL 109.5 . . ?
C2 C01V HM 109.5 . . ?
C01S C7 H7A 109.5 . . ?
C01S C7 H7B 109.5 . . ?
C01S C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C00R C2 C011 112.6(3) . . ?
C00R C2 C01T 108.3(3) . . ?
C00R C2 C01V 107.1(3) . . ?
C011 C2 C01V 108.6(3) . . ?
C01T C2 C011 108.3(3) . . ?
C01T C2 C01V 112.0(3) . . ?
H6 C01W HN 109.5 . . ?
H6 C01W HO 109.5 . . ?
HN C01W HO 109.5 . . ?
C3 C01W H6 109.5 . . ?
C3 C01W HN 109.5 . . ?
C3 C01W HO 109.5 . . ?
C016 C3 C00G 109.6(4) . . ?
C016 C3 C01W 110.9(4) . . ?
C01S C3 C00G 105.4(4) . . ?
C01S C3 C016 106.2(4) . . ?
C01S C3 C01W 112.4(5) . . ?
C01W C3 C00G 112.0(4) . . ?

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
Ru01 P002 C005 C00N 69.0(2) . . . . ?
Ru01 P002 C005 C00Y -107.26(19) . . . . ?
Ru01 P002 C00B C009 6.0(2) . . . . ?
Ru01 P002 C00B C015 -172.45(17) . . . . ?
Ru01 P002 C00H C00F 30.71(17) . . . . ?
Ru01 P003 C004 C00P -80.59(19) . . . . ?
Ru01 P003 C004 C012 94.6(2) . . . . ?
Ru01 P003 C007 C00A -4.4(2) . . . . ?
Ru01 P003 C007 C00M -179.72(15) . . . . ?
Ru01 P003 C00F C00H 50.73(16) . . . . ?
Ru01 C006 C00E C00Z -62.67(15) . . . . ?
Ru01 C006 C00E C01I 122.1(2) . . . . ?
Ru01 C006 C00I C00L 62.60(15) . . . . ?
Ru01 C006 C00I C01C -124.3(2) . . . . ?
Ru01 C00E C00Z C00L -63.21(15) . . . . ?
Ru01 C00E C00Z C01J 123.2(2) . . . . ?
Ru01 C00I C00L C00Z 61.39(15) . . . . ?
Ru01 C00I C00L C010 -130.1(2) . . . . ?
Ru01 C00L C00Z C00E 62.47(15) . . . . ?
Ru01 C00L C00Z C01J -124.0(2) . . . . ?
P002 C005 C00N C019 -176.1(2) . . . . ?
P002 C005 C00Y C01H 176.19(19) . . . . ?
P002 C00B C015 C014 178.2(2) . . . . ?
P003 C004 C00P C01F 175.0(2) . . . . ?
P003 C004 C012 C01K -174.6(2) . . . . ?
P003 C007 C00A C00O -175.81(18) . . . . ?
P003 C007 C00M C00X 174.95(19) . . . . ?
P003 C00F C00H P002 -49.95(17) . . . . ?
C004 P003 C007 C00A -138.51(19) . . . . ?
C004 P003 C007 C00M 46.2(2) . . . . ?
C004 P003 C00F C00H 177.97(15) . . . . ?
C004 C00P C01F C01E -0.4(4) . . . . ?
C004 C012 C01K C01E 0.0(4) . . . . ?
C005 P002 C00B C009 -126.17(19) . . . . ?
C005 P002 C00B C015 55.3(2) . . . . ?
C005 P002 C00H C00F 157.59(15) . . . . ?
C005 C00N C019 C01L -0.3(4) . . . . ?
C005 C00Y C01H C01L -0.1(4) . . . . ?
C006 C00E C00Z Ru01 61.86(15) . . . . ?
C006 C00E C00Z C00L -1.4(2) . . . . ?
C006 C00E C00Z C01J -174.9(2) . . . . ?
C006 C00I C00L Ru01 -61.28(15) . . . . ?
C006 C00I C00L C00Z 0.1(2) . . . . ?
C006 C00I C00L C010 168.6(2) . . . . ?
C007 P003 C004 C00P 55.5(2) . . . . ?
C007 P003 C004 C012 -129.3(2) . . . . ?
C007 P003 C00F C00H -77.59(16) . . . . ?
C007 C00A C00O C013 0.8(4) . . . . ?
C007 C00M C00X C013 0.8(4) . . . . ?
C008 C00C C00G C00W -179.5(2) . . . . ?
C008 C00C C00G C01T -14.6(4) . . . . ?
C008 C00C C00G C3 20.0(4) . . . . ?
C008 C00R C00U C00J 179.6(2) . . . . ?
C008 C00R C01S C011 -166.8(3) . . . . ?
C008 C00R C01S C7 72.9(5) . . . . ?
C008 C00R C01S C3 -49.6(5) . . . . ?
C008 C00R C2 C011 164.2(2) . . . . ?
C008 C00R C2 C01T 44.5(4) . . . . ?
C008 C00R C2 C01V -76.4(3) . . . . ?
C009 C00B C015 C014 -0.3(4) . . . . ?
C009 C018 C01A C014 0.6(4) . . . . ?
C00A C007 C00M C00X -0.4(3) . . . . ?
C00A C00O C013 C00X -0.4(4) . . . . ?
C00B P002 C005 C00N -157.86(19) . . . . ?
C00B P002 C005 C00Y 25.8(2) . . . . ?
C00B P002 C00H C00F -97.77(16) . . . . ?
C00B C009 C018 C01A -2.4(4) . . . . ?
C00C C008 C00R C00U -178.1(2) . . . . ?
C00C C008 C00R C01S 17.9(4) . . . . ?
C00C C008 C00R C2 -13.3(4) . . . . ?
C00C C00G C00W C00V 179.8(2) . . . . ?
C00C C00G C01T C016 164.1(2) . . . . ?
C00C C00G C01T C01U -76.4(4) . . . . ?
C00C C00G C01T C2 45.9(4) . . . . ?
C00C C00G C3 C016 -164.5(3) . . . . ?
C00C C00G C3 C01S -50.6(5) . . . . ?
C00C C00G C3 C01W 72.0(5) . . . . ?
C00E C006 C00I Ru01 -63.54(15) . . . . ?
C00E C006 C00I C00L -0.9(2) . . . . ?
C00E C006 C00I C01C 172.1(2) . . . . ?
C00F P003 C004 C00P 158.92(19) . . . . ?
C00F P003 C004 C012 -25.9(2) . . . . ?
C00F P003 C007 C00A 114.03(19) . . . . ?
C00F P003 C007 C00M -61.3(2) . . . . ?
C00G C01T C2 C00R -58.9(3) . . . . ?
C00G C01T C2 C011 178.7(3) . . . . ?
C00G C01T C2 C01V 59.0(4) . . . . ?
C00H P002 C005 C00N -52.7(2) . . . . ?
C00H P002 C005 C00Y 131.0(2) . . . . ?
C00H P002 C00B C009 128.45(19) . . . . ?
C00H P002 C00B C015 -50.0(2) . . . . ?
C00I C006 C00E Ru01 64.09(15) . . . . ?
C00I C006 C00E C00Z 1.4(2) . . . . ?
C00I C006 C00E C01I -173.8(2) . . . . ?
C00I C00L C00Z Ru01 -61.69(15) . . . . ?
C00I C00L C00Z C00E 0.8(2) . . . . ?
C00I C00L C00Z C01J 174.3(2) . . . . ?
C00J C00S C011 C017 -178.4(3) . . . . ?
C00J C00S C011 C01S 18.5(5) . . . . ?
C00J C00S C011 C2 -13.6(4) . . . . ?
C00K C00C C00G C00W 1.7(4) . . . . ?
C00K C00C C00G C01T 166.6(2) . . . . ?
C00K C00C C00G C3 -158.7(3) . . . . ?
C00M C007 C00A C00O -0.4(3) . . . . ?
C00M C00X C013 C00O -0.4(4) . . . . ?
C00N C005 C00Y C01H -0.2(4) . . . . ?
C00N C019 C01L C01H 0.0(4) . . . . ?
C00P C004 C012 C01K 0.6(4) . . . . ?
C00Q C00J C00S C011 173.3(2) . . . . ?
C00Q C00J C00U C00R -174.1(2) . . . . ?
C00R C008 C00C C00G -2.7(4) . . . . ?
C00R C008 C00C C00K 176.1(2) . . . . ?
C00R C01S C3 C00G 62.8(5) . . . . ?
C00R C01S C3 C016 179.1(4) . . . . ?
C00R C01S C3 C01W -59.5(6) . . . . ?
C00S C00J C00Q C01M 126.5(3) . . . . ?
C00S C00J C00Q C01N -115.1(3) . . . . ?
C00S C00J C00Q C01O 4.0(4) . . . . ?
C00S C00J C00U C00R 2.9(4) . . . . ?
C00S C011 C017 C01B 177.9(3) . . . . ?
C00S C011 C01S C00R -29.0(5) . . . . ?
C00S C011 C01S C7 90.9(5) . . . . ?
C00S C011 C01S C3 -146.2(4) . . . . ?
C00S C011 C2 C00R 29.3(4) . . . . ?
C00S C011 C2 C01T 149.1(3) . . . . ?
C00S C011 C2 C01V -89.1(3) . . . . ?
C00T C00V C00W C00G 2.7(4) . . . . ?
C00T C00V C01G C01P -176.9(3) . . . . ?
C00T C00V C01G C01Q -56.4(3) . . . . ?
C00T C00V C01G C01R 61.4(4) . . . . ?
C00T C016 C01B C017 178.4(3) . . . . ?
C00T C016 C01T C00G 30.3(4) . . . . ?
C00T C016 C01T C01U -89.7(3) . . . . ?
C00T C016 C01T C2 149.1(3) . . . . ?
C00T C016 C3 C00G -33.9(5) . . . . ?
C00T C016 C3 C01S -147.3(4) . . . . ?
C00T C016 C3 C01W 90.4(5) . . . . ?
C00U C00J C00Q C01M -56.7(3) . . . . ?
C00U C00J C00Q C01N 61.8(3) . . . . ?
C00U C00J C00Q C01O -179.1(2) . . . . ?
C00U C00J C00S C011 -3.5(4) . . . . ?
C00U C00R C01S C011 28.3(5) . . . . ?
C00U C00R C01S C7 -92.1(5) . . . . ?
C00U C00R C01S C3 145.4(4) . . . . ?
C00U C00R C2 C011 -29.9(4) . . . . ?
C00U C00R C2 C01T -149.6(3) . . . . ?
C00U C00R C2 C01V 89.4(3) . . . . ?
C00V C00T C016 C01B -179.1(3) . . . . ?
C00V C00T C016 C01T -15.5(4) . . . . ?
C00V C00T C016 C3 20.1(4) . . . . ?
C00W C00G C01T C016 -30.1(4) . . . . ?
C00W C00G C01T C01U 89.4(3) . . . . ?
C00W C00G C01T C2 -148.3(3) . . . . ?
C00W C00G C3 C016 33.7(5) . . . . ?
C00W C00G C3 C01S 147.6(4) . . . . ?
C00W C00G C3 C01W -89.9(5) . . . . ?
C00W C00V C01G C01P 3.5(4) . . . . ?
C00W C00V C01G C01Q 124.0(3) . . . . ?
C00W C00V C01G C01R -118.1(3) . . . . ?
C00Y C005 C00N C019 0.4(4) . . . . ?
C00Y C01H C01L C019 0.2(4) . . . . ?
C010 C00L C00Z Ru01 129.7(2) . . . . ?
C010 C00L C00Z C00E -167.9(2) . . . . ?
C010 C00L C00Z C01J 5.6(4) . . . . ?
C011 C017 C01B C016 3.2(4) . . . . ?
C011 C01S C3 C00G -179.0(4) . . . . ?
C011 C01S C3 C016 -62.7(5) . . . . ?
C011 C01S C3 C01W 58.7(6) . . . . ?
C012 C004 C00P C01F -0.4(4) . . . . ?
C015 C014 C01A C018 1.4(4) . . . . ?
C016 C00T C00V C00W -2.5(4) . . . . ?
C016 C00T C00V C01G 178.0(2) . . . . ?
C016 C01T C2 C00R -178.6(2) . . . . ?
C016 C01T C2 C011 58.9(3) . . . . ?
C016 C01T C2 C01V -60.8(4) . . . . ?
C017 C011 C01S C00R 166.1(3) . . . . ?
C017 C011 C01S C7 -74.0(5) . . . . ?
C017 C011 C01S C3 48.9(5) . . . . ?
C017 C011 C2 C00R -164.6(3) . . . . ?
C017 C011 C2 C01T -44.9(4) . . . . ?
C017 C011 C2 C01V 76.9(4) . . . . ?
C018 C009 C00B P002 -176.31(18) . . . . ?
C018 C009 C00B C015 2.2(3) . . . . ?
C01A C014 C015 C00B -1.5(4) . . . . ?
C01B C016 C01T C00G -164.8(2) . . . . ?
C01B C016 C01T C01U 75.2(4) . . . . ?
C01B C016 C01T C2 -46.0(4) . . . . ?
C01B C016 C3 C00G 163.6(3) . . . . ?
C01B C016 C3 C01S 50.3(5) . . . . ?
C01B C016 C3 C01W -72.1(5) . . . . ?
C01C C00I C00L Ru01 125.7(2) . . . . ?
C01C C00I C00L C00Z -172.9(2) . . . . ?
C01C C00I C00L C010 -4.4(4) . . . . ?
C01D C006 C00E Ru01 -121.1(2) . . . . ?
C01D C006 C00E C00Z 176.3(2) . . . . ?
C01D C006 C00E C01I 1.0(4) . . . . ?
C01D C006 C00I Ru01 121.8(2) . . . . ?
C01D C006 C00I C00L -175.6(2) . . . . ?
C01D C006 C00I C01C -2.5(4) . . . . ?
C01F C01E C01K C012 -0.8(5) . . . . ?
C01G C00V C00W C00G -177.8(3) . . . . ?
C01I C00E C00Z Ru01 -122.9(2) . . . . ?
C01I C00E C00Z C00L 173.8(2) . . . . ?
C01I C00E C00Z C01J 0.3(4) . . . . ?
C01K C01E C01F C00P 1.0(4) . . . . ?
C01S C00R C00U C00J -17.0(4) . . . . ?
C01S C011 C017 C01B -18.1(4) . . . . ?
C01T C00G C00W C00V 15.3(4) . . . . ?
C01T C016 C01B C017 14.5(4) . . . . ?
C01U C01T C2 C00R 62.1(4) . . . . ?
C01U C01T C2 C011 -60.3(4) . . . . ?
C01U C01T C2 C01V -180.0(3) . . . . ?
C7 C01S C3 C00G -57.7(6) . . . . ?
C7 C01S C3 C016 58.6(6) . . . . ?
C7 C01S C3 C01W -180.0(5) . . . . ?
C2 C00R C00U C00J 15.0(4) . . . . ?
C2 C011 C017 C01B 13.0(4) . . . . ?
C3 C00G C00W C00V -19.9(4) . . . . ?
C3 C016 C01B C017 -20.2(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 192 electrons were 
found in a volume of 1416Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1.3[CH3OH] per Asymmetric Unit 
which account for 187 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.436 0.250 291.9 48.1 '2.6 CH3OH'
2 -0.076 0.131 0.448 31.2 0.0 ?
3 0.076 -0.131 0.552 31.2 0.0 ?
4 0.000 -0.538 0.750 291.9 48.1 '2.6 CH3OH'
5 -0.076 0.369 0.948 31.2 0.0 ?
6 0.076 0.631 0.052 31.2 0.0 ?
7 0.424 0.631 0.948 31.2 0.0 ?
8 0.424 0.869 0.448 31.2 0.0 ?
9 0.500 -0.192 0.250 291.9 48.1 '2.6 CH3OH'
10 0.500 -0.646 0.750 291.9 48.1 '2.6 CH3OH'
11 0.576 0.131 0.552 31.2 0.0 ?
12 0.576 0.369 0.052 31.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.430
_oxdiff_exptl_absorpt_empirical_full_min 0.689
####################################################################### 
# 
# 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_gk473b
_database_code_depnum_ccdc_archive 'CCDC 2278107'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2023-06-30 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;

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

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C69 H66 P2 Ru'
_chemical_formula_sum            'C69 H66 P2 Ru'
_chemical_formula_weight         1058.22

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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.8379(2)
_cell_length_b                   15.3879(2)
_cell_length_c                   29.6079(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.826(1)
_cell_angle_gamma                90
_cell_volume                     5365.53(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33189
_cell_measurement_theta_min      2.815
_cell_measurement_theta_max      31.766
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0589267
_diffrn_orient_matrix_UB_12      0.0034706
_diffrn_orient_matrix_UB_13      -0.0022047
_diffrn_orient_matrix_UB_21      0.0120129
_diffrn_orient_matrix_UB_22      -0.0050219
_diffrn_orient_matrix_UB_23      0.0238122
_diffrn_orient_matrix_UB_31      0.0031441
_diffrn_orient_matrix_UB_32      -0.0457003
_diffrn_orient_matrix_UB_33      -0.0028064

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             2216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.203
_exptl_absorpt_coefficient_mu    0.395
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84868
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Sapphire3 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_reflns_number            111091
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.833
_diffrn_reflns_theta_max         32.049
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17844
_reflns_number_gt                14189
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_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+5.0000P] 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         17844
_refine_ls_number_parameters     725
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1299
_refine_ls_wR_factor_gt          0.1184
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.003
_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 0.39923(2) 0.62273(2) 0.30743(2) 0.01945(5) Uani 1 1 d . . . . .
P1 P 0.51262(4) 0.74364(3) 0.30699(2) 0.02127(10) Uani 1 1 d . . . . .
C1 C 0.80415(18) 0.57930(15) 0.54007(7) 0.0267(4) Uani 1 1 d . . . . .
H1 H 0.846970 0.603575 0.565900 0.032 Uiso 1 1 calc R U . . .
P2 P 0.50136(4) 0.52946(3) 0.26750(2) 0.01987(10) Uani 1 1 d . . . . .
C2 C 0.73589(18) 0.63515(14) 0.51113(7) 0.0251(4) Uani 1 1 d . . . . .
C3 C 0.67253(17) 0.60000(14) 0.47285(7) 0.0237(4) Uani 1 1 d . . . . .
H3 H 0.626796 0.637912 0.453380 0.028 Uiso 1 1 calc R U . . .
C4 C 0.67380(18) 0.51220(14) 0.46221(7) 0.0237(4) Uani 1 1 d . . . . .
C5 C 0.61045(17) 0.47554(14) 0.42363(7) 0.0225(4) Uani 1 1 d . . . . .
C6 C 0.61816(19) 0.38576(14) 0.41509(7) 0.0257(4) Uani 1 1 d . . . . .
H6 H 0.574858 0.362442 0.389128 0.031 Uiso 1 1 calc R U . . .
C7 C 0.68565(19) 0.33007(14) 0.44265(7) 0.0255(4) Uani 1 1 d . . . . .
C8 C 0.6955(2) 0.24155(15) 0.43413(8) 0.0284(4) Uani 1 1 d . . . . .
H8 H 0.653512 0.217794 0.407976 0.034 Uiso 1 1 calc R U . . .
C9 C 0.7647(2) 0.18586(15) 0.46245(7) 0.0272(4) Uani 1 1 d . . . . .
C10 C 0.82634(19) 0.22056(15) 0.50160(8) 0.0277(4) Uani 1 1 d . . . . .
H10 H 0.872255 0.182466 0.520902 0.033 Uiso 1 1 calc R U . . .
C11 C 0.82295(18) 0.30765(15) 0.51318(7) 0.0253(4) Uani 1 1 d . . . . .
C12 C 0.88399(19) 0.34511(16) 0.55149(7) 0.0286(4) Uani 1 1 d . . . . .
H12 H 0.930279 0.308875 0.571698 0.034 Uiso 1 1 calc R U . . .
C13 C 0.87883(19) 0.43323(16) 0.56074(7) 0.0282(4) Uani 1 1 d . . . . .
H14 H 0.922184 0.455391 0.586984 0.034 Uiso 1 1 calc R U . . .
C14 C 0.81181(18) 0.49098(15) 0.53271(7) 0.0259(4) Uani 1 1 d . . . . .
C15 C 0.7698(4) 0.4577(3) 0.48485(15) 0.0229(8) Uani 0.5 1 d . . P A 1
C16 C 0.7271(4) 0.3662(3) 0.48958(15) 0.0234(8) Uani 0.5 1 d . . P A 1
C17 C 0.8721(4) 0.4596(3) 0.45463(16) 0.0280(9) Uani 0.5 1 d . . P A 1
H17A H 0.902057 0.518891 0.453752 0.042 Uiso 0.5 1 calc R U P A 1
H17B H 0.845713 0.440709 0.423748 0.042 Uiso 0.5 1 calc R U P A 1
H17C H 0.932079 0.420430 0.467631 0.042 Uiso 0.5 1 calc R U P A 1
C18 C 0.6247(4) 0.3634(4) 0.51979(17) 0.0282(9) Uani 0.5 1 d . . P A 1
H18A H 0.599034 0.303294 0.522489 0.042 Uiso 0.5 1 calc R U P A 1
H18B H 0.562063 0.398888 0.505597 0.042 Uiso 0.5 1 calc R U P A 1
H18C H 0.649392 0.386483 0.550048 0.042 Uiso 0.5 1 calc R U P A 1
C15' C 0.7215(4) 0.4464(3) 0.49966(13) 0.0186(7) Uani 0.5 1 d . . P A 2
C16' C 0.7775(4) 0.3713(3) 0.47679(14) 0.0210(8) Uani 0.5 1 d . . P A 2
C17' C 0.6217(4) 0.4161(3) 0.52616(15) 0.0246(8) Uani 0.5 1 d . . P A 2
H17D H 0.588034 0.466602 0.539877 0.037 Uiso 0.5 1 calc R U P A 2
H17E H 0.650148 0.375289 0.550071 0.037 Uiso 0.5 1 calc R U P A 2
H17F H 0.563973 0.387323 0.505252 0.037 Uiso 0.5 1 calc R U P A 2
C18' C 0.8765(4) 0.4008(3) 0.45028(15) 0.0249(8) Uani 0.5 1 d . . P A 2
H18D H 0.847769 0.440519 0.425905 0.037 Uiso 0.5 1 calc R U P A 2
H18E H 0.910791 0.349918 0.437173 0.037 Uiso 0.5 1 calc R U P A 2
H18F H 0.933751 0.430647 0.470934 0.037 Uiso 0.5 1 calc R U P A 2
C20 C 0.7327(2) 0.73209(15) 0.52248(8) 0.0287(4) Uani 1 1 d . . . . .
C21 C 0.6504(3) 0.78275(17) 0.48881(9) 0.0412(6) Uani 1 1 d . . . . .
H21A H 0.573637 0.759049 0.489126 0.062 Uiso 1 1 calc R U . . .
H21B H 0.674370 0.777395 0.458211 0.062 Uiso 1 1 calc R U . . .
H21C H 0.650569 0.844157 0.497593 0.062 Uiso 1 1 calc R U . . .
C22 C 0.6927(2) 0.74318(18) 0.56992(9) 0.0366(5) Uani 1 1 d . . . . .
H22A H 0.617203 0.717243 0.570366 0.055 Uiso 1 1 calc R U . . .
H22B H 0.689075 0.805184 0.577199 0.055 Uiso 1 1 calc R U . . .
H22C H 0.746255 0.714184 0.592458 0.055 Uiso 1 1 calc R U . . .
C23 C 0.8519(2) 0.77094(17) 0.52174(9) 0.0356(5) Uani 1 1 d . . . . .
H23A H 0.876765 0.764130 0.491357 0.053 Uiso 1 1 calc R U . . .
H23B H 0.905030 0.740676 0.543948 0.053 Uiso 1 1 calc R U . . .
H23C H 0.850120 0.832829 0.529446 0.053 Uiso 1 1 calc R U . . .
C51 C 0.54130(18) 0.52823(14) 0.39210(7) 0.0241(4) Uani 1 1 d . . . . .
C52 C 0.48906(17) 0.56922(13) 0.36153(7) 0.0223(4) Uani 1 1 d . . . . .
C90 C 0.7724(2) 0.08999(15) 0.45009(8) 0.0315(5) Uani 1 1 d . . . . .
C91 C 0.7326(10) 0.0663(4) 0.4017(2) 0.071(3) Uani 0.5 1 d . . P B 1
H91A H 0.738870 0.003270 0.397772 0.106 Uiso 0.5 1 calc R U P B 1
H91B H 0.779825 0.096023 0.381205 0.106 Uiso 0.5 1 calc R U P B 1
H91C H 0.653269 0.084037 0.394743 0.106 Uiso 0.5 1 calc R U P B 1
C92 C 0.8934(9) 0.0532(7) 0.4609(5) 0.088(4) Uani 0.5 1 d . U P B 1
H92A H 0.917630 0.060500 0.493287 0.132 Uiso 0.5 1 calc R U P B 1
H92B H 0.945793 0.084483 0.443043 0.132 Uiso 0.5 1 calc R U P B 1
H92C H 0.893750 -0.008691 0.453098 0.132 Uiso 0.5 1 calc R U P B 1
C93 C 0.6994(10) 0.0368(5) 0.4810(3) 0.076(3) Uani 0.5 1 d . . P B 1
H93A H 0.724497 0.049038 0.512906 0.114 Uiso 0.5 1 calc R U P B 1
H93B H 0.708184 -0.025411 0.475066 0.114 Uiso 0.5 1 calc R U P B 1
H93C H 0.619334 0.053065 0.474471 0.114 Uiso 0.5 1 calc R U P B 1
C94 C 0.8485(11) 0.0411(6) 0.4834(4) 0.083(4) Uani 0.5 1 d . U P B 2
H94A H 0.826352 0.051367 0.513983 0.124 Uiso 0.5 1 calc R U P B 2
H94B H 0.926895 0.060452 0.482010 0.124 Uiso 0.5 1 calc R U P B 2
H94C H 0.842780 -0.021123 0.476447 0.124 Uiso 0.5 1 calc R U P B 2
C95 C 0.6545(6) 0.0507(4) 0.4488(3) 0.060(2) Uani 0.5 1 d . . P B 2
H95A H 0.601517 0.084464 0.428085 0.089 Uiso 0.5 1 calc R U P B 2
H95B H 0.629443 0.051724 0.479304 0.089 Uiso 0.5 1 calc R U P B 2
H95C H 0.656432 -0.009495 0.438044 0.089 Uiso 0.5 1 calc R U P B 2
C96 C 0.8125(9) 0.0874(5) 0.4029(3) 0.066(3) Uani 0.5 1 d . . P B 2
H96A H 0.771238 0.131049 0.383597 0.099 Uiso 0.5 1 calc R U P B 2
H96B H 0.798173 0.029563 0.389660 0.099 Uiso 0.5 1 calc R U P B 2
H96C H 0.894096 0.099842 0.405026 0.099 Uiso 0.5 1 calc R U P B 2
C111 C 0.66153(17) 0.75745(13) 0.33145(7) 0.0220(4) Uani 1 1 d . . . . .
C112 C 0.71193(19) 0.69787(15) 0.36256(8) 0.0281(4) Uani 1 1 d . . . . .
H112 H 0.673232 0.645717 0.368605 0.034 Uiso 1 1 calc R U . . .
C113 C 0.8192(2) 0.71454(16) 0.38491(9) 0.0326(5) Uani 1 1 d . . . . .
H113 H 0.853250 0.673598 0.406129 0.039 Uiso 1 1 calc R U . . .
C114 C 0.8763(2) 0.79012(16) 0.37642(9) 0.0317(5) Uani 1 1 d . . . . .
H114 H 0.949650 0.800978 0.391489 0.038 Uiso 1 1 calc R U . . .
C115 C 0.82556(19) 0.85030(15) 0.34561(8) 0.0276(4) Uani 1 1 d . . . . .
H115 H 0.864358 0.902488 0.339734 0.033 Uiso 1 1 calc R U . . .
C116 C 0.71922(18) 0.83446(14) 0.32360(8) 0.0254(4) Uani 1 1 d . . . . .
H116 H 0.684860 0.876213 0.302919 0.030 Uiso 1 1 calc R U . . .
C121 C 0.51698(18) 0.78786(13) 0.24958(7) 0.0243(4) Uani 1 1 d . . . . .
C122 C 0.61239(19) 0.77522(14) 0.22623(8) 0.0269(4) Uani 1 1 d . . . . .
H122 H 0.679192 0.750824 0.241699 0.032 Uiso 1 1 calc R U . . .
C123 C 0.6112(2) 0.79779(16) 0.18060(8) 0.0315(5) Uani 1 1 d . . . . .
H123 H 0.676681 0.788666 0.165117 0.038 Uiso 1 1 calc R U . . .
C124 C 0.5134(2) 0.83385(17) 0.15779(9) 0.0363(5) Uani 1 1 d . . . . .
H124 H 0.512047 0.849393 0.126690 0.044 Uiso 1 1 calc R U . . .
C125 C 0.4188(2) 0.84689(16) 0.18041(9) 0.0343(5) Uani 1 1 d . . . . .
H125 H 0.352445 0.871604 0.164797 0.041 Uiso 1 1 calc R U . . .
C126 C 0.4195(2) 0.82423(15) 0.22591(8) 0.0295(5) Uani 1 1 d . . . . .
H126 H 0.353577 0.833422 0.241086 0.035 Uiso 1 1 calc R U . . .
C131 C 0.45728(18) 0.83225(14) 0.34027(8) 0.0266(4) Uani 1 1 d . . . . .
C132 C 0.4474(2) 0.91889(15) 0.32626(9) 0.0323(5) Uani 1 1 d . . . . .
H132 H 0.460660 0.934158 0.296162 0.039 Uiso 1 1 calc R U . . .
C133 C 0.4183(2) 0.98289(17) 0.35619(11) 0.0414(6) Uani 1 1 d . . . . .
H133 H 0.409868 1.041407 0.346189 0.050 Uiso 1 1 calc R U . . .
C134 C 0.4015(2) 0.96184(18) 0.40034(10) 0.0406(6) Uani 1 1 d . . . . .
H134 H 0.383714 1.006089 0.420839 0.049 Uiso 1 1 calc R U . . .
C135 C 0.4106(2) 0.87581(18) 0.41485(9) 0.0371(5) Uani 1 1 d . . . . .
H135 H 0.398428 0.861146 0.445146 0.045 Uiso 1 1 calc R U . . .
C136 C 0.4377(2) 0.81144(16) 0.38475(8) 0.0308(5) Uani 1 1 d . . . . .
H136 H 0.443041 0.752661 0.394555 0.037 Uiso 1 1 calc R U . . .
C211 C 0.65519(17) 0.53998(13) 0.26451(7) 0.0222(4) Uani 1 1 d . . . . .
C212 C 0.72720(19) 0.52560(16) 0.30434(8) 0.0293(4) Uani 1 1 d . . . . .
H212 H 0.695634 0.513383 0.331890 0.035 Uiso 1 1 calc R U . . .
C213 C 0.8444(2) 0.52905(16) 0.30392(9) 0.0326(5) Uani 1 1 d . . . . .
H213 H 0.892339 0.520003 0.331228 0.039 Uiso 1 1 calc R U . . .
C214 C 0.89154(19) 0.54561(15) 0.26389(9) 0.0308(5) Uani 1 1 d . . . . .
H214 H 0.971679 0.547822 0.263662 0.037 Uiso 1 1 calc R U . . .
C215 C 0.82140(19) 0.55892(14) 0.22423(8) 0.0284(4) Uani 1 1 d . . . . .
H215 H 0.853681 0.569748 0.196677 0.034 Uiso 1 1 calc R U . . .
C216 C 0.70347(18) 0.55657(13) 0.22436(8) 0.0241(4) Uani 1 1 d . . . . .
H216 H 0.656002 0.566304 0.196985 0.029 Uiso 1 1 calc R U . . .
C221 C 0.49816(18) 0.41476(13) 0.28490(7) 0.0226(4) Uani 1 1 d . . . . .
C222 C 0.41333(17) 0.38340(13) 0.30999(7) 0.0224(4) Uani 1 1 d . . . . .
H222 H 0.359653 0.422626 0.320379 0.027 Uiso 1 1 calc R U . . .
C223 C 0.40637(18) 0.29543(14) 0.31996(8) 0.0255(4) Uani 1 1 d . . . . .
H223 H 0.347579 0.274776 0.336744 0.031 Uiso 1 1 calc R U . . .
C224 C 0.4847(2) 0.23807(15) 0.30552(9) 0.0316(5) Uani 1 1 d . . . . .
H224 H 0.479990 0.178002 0.312499 0.038 Uiso 1 1 calc R U . . .
C225 C 0.5703(2) 0.26786(15) 0.28085(10) 0.0348(5) Uani 1 1 d . . . . .
H225 H 0.624086 0.228348 0.270793 0.042 Uiso 1 1 calc R U . . .
C226 C 0.5770(2) 0.35584(14) 0.27092(9) 0.0300(5) Uani 1 1 d . . . . .
H226 H 0.636248 0.376181 0.254306 0.036 Uiso 1 1 calc R U . . .
C231 C 0.44581(17) 0.52093(14) 0.20722(7) 0.0234(4) Uani 1 1 d . . . . .
C232 C 0.41530(19) 0.44301(16) 0.18546(8) 0.0293(4) Uani 1 1 d . . . . .
H232 H 0.420558 0.390184 0.202148 0.035 Uiso 1 1 calc R U . . .
C233 C 0.3771(2) 0.44190(19) 0.13944(9) 0.0371(5) Uani 1 1 d . . . . .
H233 H 0.355150 0.388508 0.125021 0.045 Uiso 1 1 calc R U . . .
C234 C 0.3711(2) 0.5182(2) 0.11459(8) 0.0390(6) Uani 1 1 d . . . . .
H234 H 0.347678 0.517082 0.082938 0.047 Uiso 1 1 calc R U . . .
C235 C 0.3992(2) 0.59607(19) 0.13608(8) 0.0364(5) Uani 1 1 d . . . . .
H235 H 0.394045 0.648662 0.119189 0.044 Uiso 1 1 calc R U . . .
C236 C 0.4350(2) 0.59798(16) 0.18216(8) 0.0290(4) Uani 1 1 d . . . . .
H236 H 0.452353 0.652005 0.196776 0.035 Uiso 1 1 calc R U . . .
C501 C 0.24067(19) 0.66336(15) 0.33763(8) 0.0293(4) Uani 1 1 d . . . . .
H501 H 0.241609 0.689775 0.366670 0.035 Uiso 1 1 calc R U . . .
C502 C 0.23508(18) 0.57203(15) 0.32820(8) 0.0287(4) Uani 1 1 d . . . . .
H502 H 0.231930 0.526971 0.349967 0.034 Uiso 1 1 calc R U . . .
C503 C 0.23507(18) 0.56070(16) 0.28067(8) 0.0298(5) Uani 1 1 d . . . . .
H503 H 0.232169 0.506649 0.265092 0.036 Uiso 1 1 calc R U . . .
C504 C 0.24018(18) 0.64477(17) 0.26018(8) 0.0307(5) Uani 1 1 d . . . . .
H504 H 0.240582 0.656671 0.228708 0.037 Uiso 1 1 calc R U . . .
C505 C 0.24453(19) 0.70694(15) 0.29573(9) 0.0303(5) Uani 1 1 d . . . . .
H505 H 0.249279 0.768103 0.291985 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
Ru1 C52 2.007(2) . ?
Ru1 C503 2.237(2) . ?
Ru1 C502 2.237(2) . ?
Ru1 C505 2.242(2) . ?
Ru1 C501 2.248(2) . ?
Ru1 C504 2.255(2) . ?
Ru1 P2 2.2824(5) . ?
Ru1 P1 2.2951(6) . ?
P1 C121 1.837(2) . ?
P1 C131 1.841(2) . ?
P1 C111 1.849(2) . ?
C1 C14 1.381(3) . ?
C1 C2 1.409(3) . ?
C1 H1 0.9500 . ?
P2 C211 1.839(2) . ?
P2 C221 1.840(2) . ?
P2 C231 1.843(2) . ?
C2 C3 1.402(3) . ?
C2 C20 1.530(3) . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.418(3) . ?
C4 C15 1.513(5) . ?
C4 C15' 1.565(4) . ?
C5 C6 1.409(3) . ?
C5 C51 1.430(3) . ?
C6 C7 1.381(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(3) . ?
C7 C16 1.530(5) . ?
C7 C16' 1.544(5) . ?
C8 C9 1.403(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.411(3) . ?
C9 C90 1.525(3) . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.405(3) . ?
C11 C16' 1.514(5) . ?
C11 C16 1.557(5) . ?
C12 C13 1.386(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.405(3) . ?
C13 H14 0.9500 . ?
C14 C15' 1.536(4) . ?
C14 C15 1.541(5) . ?
C15 C16 1.508(6) . ?
C15 C17 1.577(7) . ?
C16 C18 1.579(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15' C16' 1.524(6) . ?
C15' C17' 1.555(6) . ?
C16' C18' 1.543(6) . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C20 C21 1.534(3) . ?
C20 C23 1.534(3) . ?
C20 C22 1.537(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C51 C52 1.219(3) . ?
C90 C94 1.474(9) . ?
C90 C91 1.506(7) . ?
C90 C95 1.518(7) . ?
C90 C96 1.522(7) . ?
C90 C92 1.544(10) . ?
C90 C93 1.554(8) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C111 C112 1.390(3) . ?
C111 C116 1.399(3) . ?
C112 C113 1.395(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.381(3) . ?
C113 H113 0.9500 . ?
C114 C115 1.392(3) . ?
C114 H114 0.9500 . ?
C115 C116 1.379(3) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.396(3) . ?
C121 C126 1.404(3) . ?
C122 C123 1.393(3) . ?
C122 H122 0.9500 . ?
C123 C124 1.395(4) . ?
C123 H123 0.9500 . ?
C124 C125 1.376(4) . ?
C124 H124 0.9500 . ?
C125 C126 1.391(3) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C136 1.397(3) . ?
C131 C132 1.398(3) . ?
C132 C133 1.392(4) . ?
C132 H132 0.9500 . ?
C133 C134 1.380(4) . ?
C133 H133 0.9500 . ?
C134 C135 1.393(4) . ?
C134 H134 0.9500 . ?
C135 C136 1.392(3) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C211 C216 1.394(3) . ?
C211 C212 1.401(3) . ?
C212 C213 1.389(3) . ?
C212 H212 0.9500 . ?
C213 C214 1.384(4) . ?
C213 H213 0.9500 . ?
C214 C215 1.383(3) . ?
C214 H214 0.9500 . ?
C215 C216 1.397(3) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C226 1.393(3) . ?
C221 C222 1.394(3) . ?
C222 C223 1.390(3) . ?
C222 H222 0.9500 . ?
C223 C224 1.379(3) . ?
C223 H223 0.9500 . ?
C224 C225 1.386(3) . ?
C224 H224 0.9500 . ?
C225 C226 1.389(3) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C232 1.391(3) . ?
C231 C236 1.398(3) . ?
C232 C233 1.391(3) . ?
C232 H232 0.9500 . ?
C233 C234 1.384(4) . ?
C233 H233 0.9500 . ?
C234 C235 1.381(4) . ?
C234 H234 0.9500 . ?
C235 C236 1.387(3) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C501 C505 1.415(3) . ?
C501 C502 1.433(3) . ?
C501 H501 0.9500 . ?
C502 C503 1.418(3) . ?
C502 H502 0.9500 . ?
C503 C504 1.433(3) . ?
C503 H503 0.9500 . ?
C504 C505 1.419(4) . ?
C504 H504 0.9500 . ?
C505 H505 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
C52 Ru1 C503 118.59(9) . . ?
C52 Ru1 C502 92.42(8) . . ?
C503 Ru1 C502 36.95(9) . . ?
C52 Ru1 C505 135.96(9) . . ?
C503 Ru1 C505 61.65(9) . . ?
C502 Ru1 C505 61.66(8) . . ?
C52 Ru1 C501 101.11(9) . . ?
C503 Ru1 C501 61.91(9) . . ?
C502 Ru1 C501 37.26(8) . . ?
C505 Ru1 C501 36.75(8) . . ?
C52 Ru1 C504 153.95(9) . . ?
C503 Ru1 C504 37.21(9) . . ?
C502 Ru1 C504 61.90(9) . . ?
C505 Ru1 C504 36.81(9) . . ?
C501 Ru1 C504 61.75(9) . . ?
C52 Ru1 P2 83.68(6) . . ?
C503 Ru1 P2 92.01(6) . . ?
C502 Ru1 P2 116.33(6) . . ?
C505 Ru1 P2 138.66(7) . . ?
C501 Ru1 P2 152.67(6) . . ?
C504 Ru1 P2 103.06(7) . . ?
C52 Ru1 P1 94.26(6) . . ?
C503 Ru1 P1 146.26(6) . . ?
C502 Ru1 P1 144.01(6) . . ?
C505 Ru1 P1 89.97(6) . . ?
C501 Ru1 P1 106.81(6) . . ?
C504 Ru1 P1 109.06(7) . . ?
P2 Ru1 P1 99.55(2) . . ?
C121 P1 C131 105.42(10) . . ?
C121 P1 C111 101.81(10) . . ?
C131 P1 C111 94.72(10) . . ?
C121 P1 Ru1 112.15(7) . . ?
C131 P1 Ru1 110.93(7) . . ?
C111 P1 Ru1 128.74(7) . . ?
C14 C1 C2 123.2(2) . . ?
C14 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C211 P2 C221 98.42(9) . . ?
C211 P2 C231 102.56(10) . . ?
C221 P2 C231 100.80(10) . . ?
C211 P2 Ru1 123.27(7) . . ?
C221 P2 Ru1 115.53(7) . . ?
C231 P2 Ru1 113.00(7) . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 C20 122.0(2) . . ?
C1 C2 C20 119.09(19) . . ?
C4 C3 C2 122.8(2) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 123.57(19) . . ?
C3 C4 C15 117.7(2) . . ?
C5 C4 C15 116.6(2) . . ?
C3 C4 C15' 118.8(2) . . ?
C5 C4 C15' 115.9(2) . . ?
C6 C5 C4 119.73(19) . . ?
C6 C5 C51 118.81(19) . . ?
C4 C5 C51 121.43(19) . . ?
C7 C6 C5 123.1(2) . . ?
C7 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
C6 C7 C8 123.7(2) . . ?
C6 C7 C16 115.1(2) . . ?
C8 C7 C16 119.6(2) . . ?
C6 C7 C16' 117.3(2) . . ?
C8 C7 C16' 117.0(2) . . ?
C7 C8 C9 122.9(2) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C8 C9 C10 118.8(2) . . ?
C8 C9 C90 119.5(2) . . ?
C10 C9 C90 121.7(2) . . ?
C11 C10 C9 123.0(2) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C10 C11 C12 124.8(2) . . ?
C10 C11 C16' 117.8(2) . . ?
C12 C11 C16' 115.2(2) . . ?
C10 C11 C16 119.1(2) . . ?
C12 C11 C16 114.6(2) . . ?
C13 C12 C11 122.1(2) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 122.4(2) . . ?
C12 C13 H14 118.8 . . ?
C14 C13 H14 118.8 . . ?
C1 C14 C13 124.9(2) . . ?
C1 C14 C15' 119.2(2) . . ?
C13 C14 C15' 114.1(2) . . ?
C1 C14 C15 116.9(2) . . ?
C13 C14 C15 116.3(2) . . ?
C16 C15 C4 108.4(3) . . ?
C16 C15 C14 107.8(3) . . ?
C4 C15 C14 112.4(3) . . ?
C16 C15 C17 110.7(4) . . ?
C4 C15 C17 108.9(3) . . ?
C14 C15 C17 108.7(3) . . ?
C15 C16 C7 109.5(3) . . ?
C15 C16 C11 110.3(3) . . ?
C7 C16 C11 110.5(3) . . ?
C15 C16 C18 111.2(4) . . ?
C7 C16 C18 108.1(4) . . ?
C11 C16 C18 107.3(3) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16' C15' C14 108.4(3) . . ?
C16' C15' C17' 112.6(4) . . ?
C14 C15' C17' 109.1(3) . . ?
C16' C15' C4 108.5(3) . . ?
C14 C15' C4 109.9(3) . . ?
C17' C15' C4 108.3(3) . . ?
C11 C16' C15' 108.3(3) . . ?
C11 C16' C18' 108.6(3) . . ?
C15' C16' C18' 113.0(4) . . ?
C11 C16' C7 112.1(3) . . ?
C15' C16' C7 107.1(3) . . ?
C18' C16' C7 108.0(3) . . ?
C15' C17' H17D 109.5 . . ?
C15' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C15' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C16' C18' H18D 109.5 . . ?
C16' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C16' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C2 C20 C21 112.37(19) . . ?
C2 C20 C23 109.49(19) . . ?
C21 C20 C23 108.5(2) . . ?
C2 C20 C22 109.0(2) . . ?
C21 C20 C22 107.6(2) . . ?
C23 C20 C22 109.83(19) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C52 C51 C5 172.8(2) . . ?
C51 C52 Ru1 173.01(18) . . ?
C94 C90 C95 108.2(6) . . ?
C94 C90 C96 112.0(7) . . ?
C95 C90 C96 109.8(6) . . ?
C94 C90 C9 112.4(4) . . ?
C91 C90 C9 116.2(3) . . ?
C95 C90 C9 108.3(3) . . ?
C96 C90 C9 106.1(3) . . ?
C91 C90 C92 107.6(6) . . ?
C9 C90 C92 112.4(5) . . ?
C91 C90 C93 107.0(6) . . ?
C9 C90 C93 108.6(3) . . ?
C92 C90 C93 104.2(7) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C94 H94A 109.5 . . ?
C90 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C90 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C90 C95 H95A 109.5 . . ?
C90 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C90 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C90 C96 H96A 109.5 . . ?
C90 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C90 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C112 C111 C116 118.99(19) . . ?
C112 C111 P1 120.78(16) . . ?
C116 C111 P1 119.63(16) . . ?
C111 C112 C113 120.1(2) . . ?
C111 C112 H112 119.9 . . ?
C113 C112 H112 119.9 . . ?
C114 C113 C112 120.5(2) . . ?
C114 C113 H113 119.8 . . ?
C112 C113 H113 119.8 . . ?
C113 C114 C115 119.5(2) . . ?
C113 C114 H114 120.2 . . ?
C115 C114 H114 120.2 . . ?
C116 C115 C114 120.3(2) . . ?
C116 C115 H115 119.9 . . ?
C114 C115 H115 119.9 . . ?
C115 C116 C111 120.6(2) . . ?
C115 C116 H116 119.7 . . ?
C111 C116 H116 119.7 . . ?
C122 C121 C126 118.3(2) . . ?
C122 C121 P1 120.45(16) . . ?
C126 C121 P1 120.71(17) . . ?
C123 C122 C121 121.1(2) . . ?
C123 C122 H122 119.5 . . ?
C121 C122 H122 119.5 . . ?
C122 C123 C124 119.6(2) . . ?
C122 C123 H123 120.2 . . ?
C124 C123 H123 120.2 . . ?
C125 C124 C123 119.9(2) . . ?
C125 C124 H124 120.0 . . ?
C123 C124 H124 120.0 . . ?
C124 C125 C126 120.7(2) . . ?
C124 C125 H125 119.7 . . ?
C126 C125 H125 119.7 . . ?
C125 C126 C121 120.5(2) . . ?
C125 C126 H126 119.8 . . ?
C121 C126 H126 119.8 . . ?
C136 C131 C132 118.8(2) . . ?
C136 C131 P1 115.89(17) . . ?
C132 C131 P1 124.83(18) . . ?
C133 C132 C131 120.3(2) . . ?
C133 C132 H132 119.8 . . ?
C131 C132 H132 119.8 . . ?
C134 C133 C132 120.4(2) . . ?
C134 C133 H133 119.8 . . ?
C132 C133 H133 119.8 . . ?
C133 C134 C135 120.1(2) . . ?
C133 C134 H134 120.0 . . ?
C135 C134 H134 120.0 . . ?
C136 C135 C134 119.6(3) . . ?
C136 C135 H135 120.2 . . ?
C134 C135 H135 120.2 . . ?
C135 C136 C131 120.8(2) . . ?
C135 C136 H136 119.6 . . ?
C131 C136 H136 119.6 . . ?
C216 C211 C212 118.7(2) . . ?
C216 C211 P2 123.41(16) . . ?
C212 C211 P2 117.82(16) . . ?
C213 C212 C211 120.6(2) . . ?
C213 C212 H212 119.7 . . ?
C211 C212 H212 119.7 . . ?
C214 C213 C212 120.3(2) . . ?
C214 C213 H213 119.8 . . ?
C212 C213 H213 119.8 . . ?
C215 C214 C213 119.7(2) . . ?
C215 C214 H214 120.2 . . ?
C213 C214 H214 120.2 . . ?
C214 C215 C216 120.5(2) . . ?
C214 C215 H215 119.7 . . ?
C216 C215 H215 119.7 . . ?
C211 C216 C215 120.2(2) . . ?
C211 C216 H216 119.9 . . ?
C215 C216 H216 119.9 . . ?
C226 C221 C222 118.24(19) . . ?
C226 C221 P2 120.49(16) . . ?
C222 C221 P2 121.16(16) . . ?
C223 C222 C221 120.8(2) . . ?
C223 C222 H222 119.6 . . ?
C221 C222 H222 119.6 . . ?
C224 C223 C222 120.1(2) . . ?
C224 C223 H223 120.0 . . ?
C222 C223 H223 120.0 . . ?
C223 C224 C225 120.1(2) . . ?
C223 C224 H224 119.9 . . ?
C225 C224 H224 119.9 . . ?
C224 C225 C226 119.6(2) . . ?
C224 C225 H225 120.2 . . ?
C226 C225 H225 120.2 . . ?
C225 C226 C221 121.1(2) . . ?
C225 C226 H226 119.4 . . ?
C221 C226 H226 119.4 . . ?
C232 C231 C236 118.7(2) . . ?
C232 C231 P2 124.06(17) . . ?
C236 C231 P2 117.26(17) . . ?
C233 C232 C231 120.5(2) . . ?
C233 C232 H232 119.8 . . ?
C231 C232 H232 119.8 . . ?
C234 C233 C232 120.3(2) . . ?
C234 C233 H233 119.9 . . ?
C232 C233 H233 119.9 . . ?
C235 C234 C233 119.6(2) . . ?
C235 C234 H234 120.2 . . ?
C233 C234 H234 120.2 . . ?
C234 C235 C236 120.4(2) . . ?
C234 C235 H235 119.8 . . ?
C236 C235 H235 119.8 . . ?
C235 C236 C231 120.4(2) . . ?
C235 C236 H236 119.8 . . ?
C231 C236 H236 119.8 . . ?
C505 C501 C502 107.4(2) . . ?
C505 C501 Ru1 71.37(13) . . ?
C502 C501 Ru1 70.95(12) . . ?
C505 C501 H501 126.3 . . ?
C502 C501 H501 126.3 . . ?
Ru1 C501 H501 123.0 . . ?
C503 C502 C501 108.0(2) . . ?
C503 C502 Ru1 71.50(13) . . ?
C501 C502 Ru1 71.79(12) . . ?
C503 C502 H502 126.0 . . ?
C501 C502 H502 126.0 . . ?
Ru1 C502 H502 122.4 . . ?
C502 C503 C504 108.3(2) . . ?
C502 C503 Ru1 71.55(13) . . ?
C504 C503 Ru1 72.07(13) . . ?
C502 C503 H503 125.9 . . ?
C504 C503 H503 125.9 . . ?
Ru1 C503 H503 122.2 . . ?
C505 C504 C503 107.1(2) . . ?
C505 C504 Ru1 71.10(13) . . ?
C503 C504 Ru1 70.72(12) . . ?
C505 C504 H504 126.4 . . ?
C503 C504 H504 126.4 . . ?
Ru1 C504 H504 123.4 . . ?
C501 C505 C504 109.2(2) . . ?
C501 C505 Ru1 71.89(13) . . ?
C504 C505 Ru1 72.10(13) . . ?
C501 C505 H505 125.4 . . ?
C504 C505 H505 125.4 . . ?
Ru1 C505 H505 122.3 . . ?

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
C14 C1 C2 C3 -0.1(3) . . . . ?
C14 C1 C2 C20 179.6(2) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C20 C2 C3 C4 -179.6(2) . . . . ?
C2 C3 C4 C5 -179.9(2) . . . . ?
C2 C3 C4 C15 -17.1(4) . . . . ?
C2 C3 C4 C15' 16.0(4) . . . . ?
C3 C4 C5 C6 179.1(2) . . . . ?
C15 C4 C5 C6 16.1(4) . . . . ?
C15' C4 C5 C6 -16.4(3) . . . . ?
C3 C4 C5 C51 1.2(3) . . . . ?
C15 C4 C5 C51 -161.7(3) . . . . ?
C15' C4 C5 C51 165.7(2) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C51 C5 C6 C7 177.7(2) . . . . ?
C5 C6 C7 C8 -178.8(2) . . . . ?
C5 C6 C7 C16 15.6(4) . . . . ?
C5 C6 C7 C16' -15.5(4) . . . . ?
C6 C7 C8 C9 179.9(2) . . . . ?
C16 C7 C8 C9 -15.2(4) . . . . ?
C16' C7 C8 C9 16.5(4) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C7 C8 C9 C90 -178.8(2) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
C90 C9 C10 C11 178.6(2) . . . . ?
C9 C10 C11 C12 -179.2(2) . . . . ?
C9 C10 C11 C16' -16.6(4) . . . . ?
C9 C10 C11 C16 15.2(4) . . . . ?
C10 C11 C12 C13 178.6(2) . . . . ?
C16' C11 C12 C13 15.6(4) . . . . ?
C16 C11 C12 C13 -15.2(4) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C2 C1 C14 C13 180.0(2) . . . . ?
C2 C1 C14 C15' -16.4(4) . . . . ?
C2 C1 C14 C15 16.6(4) . . . . ?
C12 C13 C14 C1 -179.5(2) . . . . ?
C12 C13 C14 C15' 16.2(4) . . . . ?
C12 C13 C14 C15 -16.0(4) . . . . ?
C3 C4 C15 C16 150.4(3) . . . . ?
C5 C4 C15 C16 -45.7(4) . . . . ?
C3 C4 C15 C14 31.4(4) . . . . ?
C5 C4 C15 C14 -164.6(2) . . . . ?
C3 C4 C15 C17 -89.1(4) . . . . ?
C5 C4 C15 C17 74.9(4) . . . . ?
C1 C14 C15 C16 -150.4(3) . . . . ?
C13 C14 C15 C16 44.7(4) . . . . ?
C1 C14 C15 C4 -31.1(4) . . . . ?
C13 C14 C15 C4 164.1(3) . . . . ?
C1 C14 C15 C17 89.5(4) . . . . ?
C13 C14 C15 C17 -75.3(4) . . . . ?
C4 C15 C16 C7 58.8(4) . . . . ?
C14 C15 C16 C7 -179.4(3) . . . . ?
C17 C15 C16 C7 -60.6(4) . . . . ?
C4 C15 C16 C11 -179.5(3) . . . . ?
C14 C15 C16 C11 -57.6(4) . . . . ?
C17 C15 C16 C11 61.1(4) . . . . ?
C4 C15 C16 C18 -60.6(4) . . . . ?
C14 C15 C16 C18 61.2(4) . . . . ?
C17 C15 C16 C18 180.0(3) . . . . ?
C6 C7 C16 C15 -45.6(4) . . . . ?
C8 C7 C16 C15 148.3(3) . . . . ?
C6 C7 C16 C11 -167.2(3) . . . . ?
C8 C7 C16 C11 26.6(5) . . . . ?
C6 C7 C16 C18 75.7(4) . . . . ?
C8 C7 C16 C18 -90.4(4) . . . . ?
C10 C11 C16 C15 -147.9(3) . . . . ?
C12 C11 C16 C15 45.1(4) . . . . ?
C10 C11 C16 C7 -26.7(4) . . . . ?
C12 C11 C16 C7 166.3(3) . . . . ?
C10 C11 C16 C18 90.9(4) . . . . ?
C12 C11 C16 C18 -76.1(4) . . . . ?
C1 C14 C15' C16' 147.7(3) . . . . ?
C13 C14 C15' C16' -47.0(4) . . . . ?
C1 C14 C15' C17' -89.3(4) . . . . ?
C13 C14 C15' C17' 76.0(4) . . . . ?
C1 C14 C15' C4 29.3(4) . . . . ?
C13 C14 C15' C4 -165.4(2) . . . . ?
C3 C4 C15' C16' -147.5(3) . . . . ?
C5 C4 C15' C16' 47.2(4) . . . . ?
C3 C4 C15' C14 -29.1(4) . . . . ?
C5 C4 C15' C14 165.6(2) . . . . ?
C3 C4 C15' C17' 90.0(3) . . . . ?
C5 C4 C15' C17' -75.3(4) . . . . ?
C10 C11 C16' C15' 149.3(3) . . . . ?
C12 C11 C16' C15' -46.5(4) . . . . ?
C10 C11 C16' C18' -87.7(4) . . . . ?
C12 C11 C16' C18' 76.5(4) . . . . ?
C10 C11 C16' C7 31.4(4) . . . . ?
C12 C11 C16' C7 -164.3(2) . . . . ?
C14 C15' C16' C11 61.0(4) . . . . ?
C17' C15' C16' C11 -59.9(4) . . . . ?
C4 C15' C16' C11 -179.7(3) . . . . ?
C14 C15' C16' C18' -59.3(4) . . . . ?
C17' C15' C16' C18' 179.8(3) . . . . ?
C4 C15' C16' C18' 60.0(4) . . . . ?
C14 C15' C16' C7 -178.0(3) . . . . ?
C17' C15' C16' C7 61.1(4) . . . . ?
C4 C15' C16' C7 -58.7(4) . . . . ?
C6 C7 C16' C11 164.2(3) . . . . ?
C8 C7 C16' C11 -31.3(4) . . . . ?
C6 C7 C16' C15' 45.7(4) . . . . ?
C8 C7 C16' C15' -149.9(3) . . . . ?
C6 C7 C16' C18' -76.3(4) . . . . ?
C8 C7 C16' C18' 88.2(4) . . . . ?
C3 C2 C20 C21 2.3(3) . . . . ?
C1 C2 C20 C21 -177.4(2) . . . . ?
C3 C2 C20 C23 -118.3(2) . . . . ?
C1 C2 C20 C23 62.0(3) . . . . ?
C3 C2 C20 C22 121.5(2) . . . . ?
C1 C2 C20 C22 -58.2(3) . . . . ?
C8 C9 C90 C94 -180.0(6) . . . . ?
C10 C9 C90 C94 0.6(7) . . . . ?
C8 C9 C90 C91 17.3(6) . . . . ?
C10 C9 C90 C91 -162.2(6) . . . . ?
C8 C9 C90 C95 -60.5(5) . . . . ?
C10 C9 C90 C95 120.0(5) . . . . ?
C8 C9 C90 C96 57.3(5) . . . . ?
C10 C9 C90 C96 -122.2(5) . . . . ?
C8 C9 C90 C92 141.9(6) . . . . ?
C10 C9 C90 C92 -37.6(7) . . . . ?
C8 C9 C90 C93 -103.4(6) . . . . ?
C10 C9 C90 C93 77.2(6) . . . . ?
C121 P1 C111 C112 -146.62(19) . . . . ?
C131 P1 C111 C112 106.53(19) . . . . ?
Ru1 P1 C111 C112 -15.2(2) . . . . ?
C121 P1 C111 C116 42.34(19) . . . . ?
C131 P1 C111 C116 -64.51(19) . . . . ?
Ru1 P1 C111 C116 173.77(14) . . . . ?
C116 C111 C112 C113 -1.0(3) . . . . ?
P1 C111 C112 C113 -172.12(19) . . . . ?
C111 C112 C113 C114 0.0(4) . . . . ?
C112 C113 C114 C115 0.6(4) . . . . ?
C113 C114 C115 C116 -0.2(4) . . . . ?
C114 C115 C116 C111 -0.8(4) . . . . ?
C112 C111 C116 C115 1.4(3) . . . . ?
P1 C111 C116 C115 172.61(18) . . . . ?
C131 P1 C121 C122 134.55(18) . . . . ?
C111 P1 C121 C122 36.2(2) . . . . ?
Ru1 P1 C121 C122 -104.63(17) . . . . ?
C131 P1 C121 C126 -54.4(2) . . . . ?
C111 P1 C121 C126 -152.69(18) . . . . ?
Ru1 P1 C121 C126 66.46(19) . . . . ?
C126 C121 C122 C123 -0.2(3) . . . . ?
P1 C121 C122 C123 171.14(18) . . . . ?
C121 C122 C123 C124 0.2(3) . . . . ?
C122 C123 C124 C125 0.0(4) . . . . ?
C123 C124 C125 C126 -0.2(4) . . . . ?
C124 C125 C126 C121 0.2(4) . . . . ?
C122 C121 C126 C125 0.0(3) . . . . ?
P1 C121 C126 C125 -171.30(18) . . . . ?
C121 P1 C131 C136 175.11(17) . . . . ?
C111 P1 C131 C136 -81.25(18) . . . . ?
Ru1 P1 C131 C136 53.49(19) . . . . ?
C121 P1 C131 C132 -13.1(2) . . . . ?
C111 P1 C131 C132 90.5(2) . . . . ?
Ru1 P1 C131 C132 -134.75(19) . . . . ?
C136 C131 C132 C133 -0.2(4) . . . . ?
P1 C131 C132 C133 -171.8(2) . . . . ?
C131 C132 C133 C134 1.6(4) . . . . ?
C132 C133 C134 C135 -1.8(4) . . . . ?
C133 C134 C135 C136 0.6(4) . . . . ?
C134 C135 C136 C131 0.8(4) . . . . ?
C132 C131 C136 C135 -1.0(4) . . . . ?
P1 C131 C136 C135 171.3(2) . . . . ?
C221 P2 C211 C216 115.52(18) . . . . ?
C231 P2 C211 C216 12.4(2) . . . . ?
Ru1 P2 C211 C216 -116.29(16) . . . . ?
C221 P2 C211 C212 -60.75(19) . . . . ?
C231 P2 C211 C212 -163.88(17) . . . . ?
Ru1 P2 C211 C212 67.44(19) . . . . ?
C216 C211 C212 C213 0.9(3) . . . . ?
P2 C211 C212 C213 177.35(19) . . . . ?
C211 C212 C213 C214 -0.9(4) . . . . ?
C212 C213 C214 C215 0.1(4) . . . . ?
C213 C214 C215 C216 0.6(3) . . . . ?
C212 C211 C216 C215 -0.2(3) . . . . ?
P2 C211 C216 C215 -176.42(16) . . . . ?
C214 C215 C216 C211 -0.6(3) . . . . ?
C211 P2 C221 C226 -31.5(2) . . . . ?
C231 P2 C221 C226 73.1(2) . . . . ?
Ru1 P2 C221 C226 -164.71(16) . . . . ?
C211 P2 C221 C222 152.43(18) . . . . ?
C231 P2 C221 C222 -102.97(18) . . . . ?
Ru1 P2 C221 C222 19.2(2) . . . . ?
C226 C221 C222 C223 -1.3(3) . . . . ?
P2 C221 C222 C223 174.95(16) . . . . ?
C221 C222 C223 C224 0.8(3) . . . . ?
C222 C223 C224 C225 -0.3(4) . . . . ?
C223 C224 C225 C226 0.3(4) . . . . ?
C224 C225 C226 C221 -0.7(4) . . . . ?
C222 C221 C226 C225 1.2(4) . . . . ?
P2 C221 C226 C225 -175.0(2) . . . . ?
C211 P2 C231 C232 100.2(2) . . . . ?
C221 P2 C231 C232 -1.0(2) . . . . ?
Ru1 P2 C231 C232 -124.93(18) . . . . ?
C211 P2 C231 C236 -79.22(19) . . . . ?
C221 P2 C231 C236 179.53(17) . . . . ?
Ru1 P2 C231 C236 55.63(19) . . . . ?
C236 C231 C232 C233 1.3(3) . . . . ?
P2 C231 C232 C233 -178.10(18) . . . . ?
C231 C232 C233 C234 1.2(4) . . . . ?
C232 C233 C234 C235 -2.3(4) . . . . ?
C233 C234 C235 C236 0.9(4) . . . . ?
C234 C235 C236 C231 1.6(4) . . . . ?
C232 C231 C236 C235 -2.7(3) . . . . ?
P2 C231 C236 C235 176.75(19) . . . . ?
C505 C501 C502 C503 -0.3(2) . . . . ?
Ru1 C501 C502 C503 -62.72(15) . . . . ?
C505 C501 C502 Ru1 62.47(15) . . . . ?
C501 C502 C503 C504 -0.2(2) . . . . ?
Ru1 C502 C503 C504 -63.13(15) . . . . ?
C501 C502 C503 Ru1 62.90(15) . . . . ?
C502 C503 C504 C505 0.6(2) . . . . ?
Ru1 C503 C504 C505 -62.17(15) . . . . ?
C502 C503 C504 Ru1 62.79(15) . . . . ?
C502 C501 C505 C504 0.6(3) . . . . ?
Ru1 C501 C505 C504 62.85(16) . . . . ?
C502 C501 C505 Ru1 -62.20(15) . . . . ?
C503 C504 C505 C501 -0.8(3) . . . . ?
Ru1 C504 C505 C501 -62.71(16) . . . . ?
C503 C504 C505 Ru1 61.92(15) . . . . ?

_refine_diff_density_max         2.059
_refine_diff_density_min         -1.690
_refine_diff_density_rms         0.101

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

data_gk532
_database_code_depnum_ccdc_archive 'CCDC 2278108'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2023-06-30 deposited with the CCDC.	2023-09-26 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         'C56 H62'
_chemical_formula_sum            'C56 H62'
_chemical_formula_weight         735.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.6557(2)
_cell_length_b                   12.9547(2)
_cell_length_c                   18.6848(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.938(1)
_cell_angle_gamma                90
_cell_volume                     2286.67(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14814
_cell_measurement_theta_min      2.332
_cell_measurement_theta_max      32.187
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0678775
_diffrn_orient_matrix_UB_12      -0.0014336
_diffrn_orient_matrix_UB_13      -0.0089300
_diffrn_orient_matrix_UB_21      0.0007604
_diffrn_orient_matrix_UB_22      0.0547146
_diffrn_orient_matrix_UB_23      -0.0014850
_diffrn_orient_matrix_UB_31      0.0320302
_diffrn_orient_matrix_UB_32      0.0018265
_diffrn_orient_matrix_UB_33      0.0377305

_exptl_crystal_description       rhombohedron
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_F_000             796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.197
_exptl_absorpt_coefficient_mu    0.060
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97823
_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_monochromator  graphite
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            49463
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.927
_diffrn_reflns_theta_max         32.757
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8016
_reflns_number_gt                5836
_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+0.8800P] 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         8016
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1357
_refine_ls_wR_factor_gt          0.1229
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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
C1 C 0.67461(11) 0.34748(8) 0.27429(6) 0.0268(2) Uani 1 1 d . . . . .
H1 H 0.737485 0.394546 0.258442 0.032 Uiso 1 1 calc R U . . .
C2 C 0.72201(11) 0.29262(8) 0.33975(5) 0.0263(2) Uani 1 1 d . . . . .
C3 C 0.62984(11) 0.22264(8) 0.36353(5) 0.02406(19) Uani 1 1 d . . . . .
H3 H 0.662978 0.185547 0.407610 0.029 Uiso 1 1 calc R U . . .
C3A C 0.49285(11) 0.20544(8) 0.32548(5) 0.02287(19) Uani 1 1 d . . . . .
C4 C 0.39868(11) 0.13435(7) 0.34739(5) 0.02125(18) Uani 1 1 d . . . . .
C5 C 0.26090(11) 0.11949(7) 0.30543(5) 0.02236(19) Uani 1 1 d . . . . .
H5 H 0.198714 0.073422 0.322790 0.027 Uiso 1 1 calc R U . . .
C6A C 0.21375(11) 0.17018(8) 0.23961(5) 0.0245(2) Uani 1 1 d . . . . .
C6 C 0.07902(11) 0.15562(8) 0.19632(5) 0.0265(2) Uani 1 1 d . . . . .
H6 H 0.016471 0.108473 0.212366 0.032 Uiso 1 1 calc R U . . .
C7 C 0.03268(11) 0.20773(9) 0.13031(6) 0.0277(2) Uani 1 1 d . . . . .
C8A C 0.26028(11) 0.29884(8) 0.14553(5) 0.0240(2) Uani 1 1 d . . . . .
C8 C 0.12425(11) 0.27925(8) 0.10671(5) 0.0253(2) Uani 1 1 d . . . . .
H8 H 0.091138 0.315524 0.062282 0.030 Uiso 1 1 calc R U . . .
C9 C 0.35376(11) 0.36968(8) 0.12394(5) 0.0245(2) Uani 1 1 d . . . . .
H9 H 0.323689 0.407368 0.079844 0.029 Uiso 1 1 calc R U . . .
C10A C 0.53904(11) 0.33537(8) 0.23187(5) 0.0261(2) Uani 1 1 d . . . . .
C10 C 0.48932(11) 0.38626(8) 0.16532(5) 0.0253(2) Uani 1 1 d . . . . .
H10 H 0.549980 0.433525 0.147916 0.030 Uiso 1 1 calc R U . . .
C11 C 0.42420(17) 0.28177(13) 0.26565(8) 0.0189(3) Uani 0.615(3) 1 d . . P A 1
C12 C 0.32404(17) 0.22217(14) 0.20547(9) 0.0195(3) Uani 0.615(3) 1 d . . P A 1
C13 C 0.4039(2) 0.13763(13) 0.17055(9) 0.0258(4) Uani 0.615(3) 1 d . . P A 1
H13A H 0.448892 0.088949 0.208447 0.039 Uiso 0.615(3) 1 calc R U P A 1
H13B H 0.476531 0.170201 0.148418 0.039 Uiso 0.615(3) 1 calc R U P A 1
H13C H 0.336609 0.100570 0.132820 0.039 Uiso 0.615(3) 1 calc R U P A 1
C14 C 0.3441(2) 0.36561(13) 0.30149(10) 0.0225(4) Uani 0.615(3) 1 d . . P A 1
H14A H 0.296305 0.413511 0.263769 0.034 Uiso 0.615(3) 1 calc R U P A 1
H14B H 0.411990 0.403731 0.338335 0.034 Uiso 0.615(3) 1 calc R U P A 1
H14C H 0.273895 0.332204 0.324852 0.034 Uiso 0.615(3) 1 calc R U P A 1
C11' C 0.4582(3) 0.2387(2) 0.24473(14) 0.0204(6) Uani 0.385(3) 1 d . . P A 2
C12' C 0.3022(3) 0.2686(2) 0.22717(14) 0.0196(6) Uani 0.385(3) 1 d . . P A 2
C13' C 0.2706(4) 0.3594(2) 0.27622(16) 0.0232(6) Uani 0.385(3) 1 d . . P A 2
H13D H 0.290011 0.337352 0.327501 0.035 Uiso 0.385(3) 1 calc R U P A 2
H13E H 0.170932 0.379491 0.261317 0.035 Uiso 0.385(3) 1 calc R U P A 2
H13F H 0.330966 0.418428 0.270665 0.035 Uiso 0.385(3) 1 calc R U P A 2
C14' C 0.4898(3) 0.1472(2) 0.19595(15) 0.0267(7) Uani 0.385(3) 1 d . . P A 2
H14D H 0.590697 0.129838 0.209011 0.040 Uiso 0.385(3) 1 calc R U P A 2
H14E H 0.465202 0.167542 0.144346 0.040 Uiso 0.385(3) 1 calc R U P A 2
H14F H 0.433487 0.087020 0.203899 0.040 Uiso 0.385(3) 1 calc R U P A 2
C20 C 0.87263(11) 0.30331(9) 0.38538(6) 0.0300(2) Uani 1 1 d . . . . .
C21 C 0.95887(13) 0.38374(12) 0.35373(8) 0.0443(3) Uani 1 1 d . . . . .
H21A H 0.967267 0.362829 0.304404 0.067 Uiso 1 1 calc R U . . .
H21B H 1.053456 0.389190 0.385051 0.067 Uiso 1 1 calc R U . . .
H21C H 0.911229 0.450820 0.351435 0.067 Uiso 1 1 calc R U . . .
C22 C 0.86722(13) 0.33530(11) 0.46390(6) 0.0368(3) Uani 1 1 d . . . . .
H22A H 0.815578 0.282974 0.485820 0.055 Uiso 1 1 calc R U . . .
H22B H 0.818825 0.401918 0.463098 0.055 Uiso 1 1 calc R U . . .
H22C H 0.963801 0.341432 0.492891 0.055 Uiso 1 1 calc R U . . .
C23 C 0.94764(14) 0.19817(11) 0.38722(8) 0.0434(3) Uani 1 1 d . . . . .
H23A H 0.948441 0.176098 0.337141 0.065 Uiso 1 1 calc R U . . .
H23B H 0.897049 0.146942 0.410717 0.065 Uiso 1 1 calc R U . . .
H23C H 1.045156 0.204537 0.414977 0.065 Uiso 1 1 calc R U . . .
C40 C 0.44236(11) 0.07650(8) 0.41274(5) 0.02344(19) Uani 1 1 d . . . . .
C41 C 0.47970(11) 0.02766(8) 0.46850(5) 0.0242(2) Uani 1 1 d . . . . .
C70 C -0.11618(12) 0.19204(10) 0.08397(6) 0.0329(2) Uani 1 1 d . . . . .
C71 C -0.19803(16) 0.10805(14) 0.11512(8) 0.0563(4) Uani 1 1 d . . . . .
H71A H -0.291518 0.099403 0.083201 0.084 Uiso 1 1 calc R U . . .
H71B H -0.209247 0.128102 0.164173 0.084 Uiso 1 1 calc R U . . .
H71C H -0.145780 0.042821 0.117948 0.084 Uiso 1 1 calc R U . . .
C72 C -0.19906(13) 0.29349(12) 0.08209(7) 0.0406(3) Uani 1 1 d . . . . .
H72A H -0.294766 0.284115 0.052691 0.061 Uiso 1 1 calc R U . . .
H72B H -0.150504 0.347898 0.060350 0.061 Uiso 1 1 calc R U . . .
H72C H -0.204820 0.313212 0.132024 0.061 Uiso 1 1 calc R U . . .
C73 C -0.10624(15) 0.16163(12) 0.00594(7) 0.0442(3) Uani 1 1 d . . . . .
H73A H -0.201665 0.151268 -0.023543 0.066 Uiso 1 1 calc R U . . .
H73B H -0.051968 0.097493 0.007206 0.066 Uiso 1 1 calc R U . . .
H73C H -0.058731 0.216686 -0.015761 0.066 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
C1 C10A 1.3918(14) . ?
C1 C2 1.4067(14) . ?
C1 H1 0.9500 . ?
C2 C3 1.4054(14) . ?
C2 C20 1.5324(15) . ?
C3 C3A 1.3841(14) . ?
C3 H3 0.9500 . ?
C3A C4 1.4130(14) . ?
C3A C11 1.5364(17) . ?
C3A C11' 1.538(3) . ?
C4 C5 1.4107(13) . ?
C4 C40 1.4204(13) . ?
C5 C6A 1.3854(13) . ?
C5 H5 0.9500 . ?
C6A C6 1.3954(14) . ?
C6A C12 1.5085(19) . ?
C6A C12' 1.578(3) . ?
C6 C7 1.3961(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.4127(15) . ?
C7 C70 1.5304(15) . ?
C8A C8 1.3861(14) . ?
C8A C9 1.4037(14) . ?
C8A C12 1.5280(17) . ?
C8A C12' 1.546(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.3924(15) . ?
C9 H9 0.9500 . ?
C10A C10 1.4015(13) . ?
C10A C11' 1.521(3) . ?
C10A C11 1.5490(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.532(2) . ?
C11 C14 1.562(3) . ?
C12 C13 1.558(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11' C12' 1.523(4) . ?
C11' C14' 1.563(4) . ?
C12' C13' 1.560(4) . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C20 C21 1.5272(17) . ?
C20 C22 1.5359(16) . ?
C20 C23 1.5397(18) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C40 C41 1.2084(13) . ?
C41 C41 1.3646(19) 3_656 ?
C70 C71 1.5288(18) . ?
C70 C73 1.5323(17) . ?
C70 C72 1.5354(19) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?

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
C10A C1 C2 122.46(10) . . ?
C10A C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.17(9) . . ?
C3 C2 C20 118.20(9) . . ?
C1 C2 C20 122.60(9) . . ?
C3A C3 C2 122.81(9) . . ?
C3A C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C3A C4 124.05(9) . . ?
C3 C3A C11 119.53(10) . . ?
C4 C3A C11 115.07(10) . . ?
C3 C3A C11' 116.73(13) . . ?
C4 C3A C11' 116.38(12) . . ?
C5 C4 C3A 121.15(8) . . ?
C5 C4 C40 118.94(9) . . ?
C3A C4 C40 119.91(9) . . ?
C6A C5 C4 121.85(9) . . ?
C6A C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6A C6 123.11(9) . . ?
C5 C6A C12 117.12(10) . . ?
C6 C6A C12 118.05(10) . . ?
C5 C6A C12' 115.16(12) . . ?
C6 C6A C12' 119.47(12) . . ?
C6A C6 C7 122.46(10) . . ?
C6A C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C6 C7 C8 119.08(9) . . ?
C6 C7 C70 121.83(10) . . ?
C8 C7 C70 119.07(9) . . ?
C8 C8A C9 124.43(9) . . ?
C8 C8A C12 117.32(10) . . ?
C9 C8A C12 116.75(10) . . ?
C8 C8A C12' 119.76(12) . . ?
C9 C8A C12' 113.38(12) . . ?
C8A C8 C7 122.91(9) . . ?
C8A C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C10 C9 C8A 121.86(9) . . ?
C10 C9 H9 119.1 . . ?
C8A C9 H9 119.1 . . ?
C1 C10A C10 124.15(10) . . ?
C1 C10A C11' 117.12(12) . . ?
C10 C10A C11' 115.76(12) . . ?
C1 C10A C11 119.12(9) . . ?
C10 C10A C11 115.45(10) . . ?
C9 C10 C10A 122.02(9) . . ?
C9 C10 H10 119.0 . . ?
C10A C10 H10 119.0 . . ?
C12 C11 C3A 108.76(12) . . ?
C12 C11 C10A 108.87(12) . . ?
C3A C11 C10A 110.34(11) . . ?
C12 C11 C14 111.84(15) . . ?
C3A C11 C14 108.23(12) . . ?
C10A C11 C14 108.81(12) . . ?
C6A C12 C8A 112.80(12) . . ?
C6A C12 C11 107.97(13) . . ?
C8A C12 C11 107.93(13) . . ?
C6A C12 C13 108.49(13) . . ?
C8A C12 C13 108.01(12) . . ?
C11 C12 C13 111.69(15) . . ?
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 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10A C11' C12' 105.89(19) . . ?
C10A C11' C3A 111.77(17) . . ?
C12' C11' C3A 106.7(2) . . ?
C10A C11' C14' 111.3(2) . . ?
C12' C11' C14' 111.8(2) . . ?
C3A C11' C14' 109.30(19) . . ?
C11' C12' C8A 108.8(2) . . ?
C11' C12' C13' 111.7(3) . . ?
C8A C12' C13' 110.19(19) . . ?
C11' C12' C6A 107.7(2) . . ?
C8A C12' C6A 108.12(17) . . ?
C13' C12' C6A 110.2(2) . . ?
C12' C13' H13D 109.5 . . ?
C12' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C12' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C11' C14' H14D 109.5 . . ?
C11' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C11' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C21 C20 C2 112.15(9) . . ?
C21 C20 C22 108.35(10) . . ?
C2 C20 C22 109.88(9) . . ?
C21 C20 C23 108.70(11) . . ?
C2 C20 C23 108.68(10) . . ?
C22 C20 C23 109.04(10) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C41 C40 C4 179.72(12) . . ?
C40 C41 C41 179.35(15) . 3_656 ?
C71 C70 C7 112.22(9) . . ?
C71 C70 C73 108.56(12) . . ?
C7 C70 C73 109.64(10) . . ?
C71 C70 C72 108.05(12) . . ?
C7 C70 C72 108.86(10) . . ?
C73 C70 C72 109.46(10) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 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
C10A C1 C2 C3 0.15(17) . . . . ?
C10A C1 C2 C20 178.10(11) . . . . ?
C1 C2 C3 C3A -0.46(16) . . . . ?
C20 C2 C3 C3A -178.51(10) . . . . ?
C2 C3 C3A C4 178.88(10) . . . . ?
C2 C3 C3A C11 -15.07(17) . . . . ?
C2 C3 C3A C11' 18.69(19) . . . . ?
C3 C3A C4 C5 -179.06(10) . . . . ?
C11 C3A C4 C5 14.33(15) . . . . ?
C11' C3A C4 C5 -18.80(18) . . . . ?
C3 C3A C4 C40 0.99(16) . . . . ?
C11 C3A C4 C40 -165.63(11) . . . . ?
C11' C3A C4 C40 161.24(15) . . . . ?
C3A C4 C5 C6A 2.82(16) . . . . ?
C40 C4 C5 C6A -177.23(10) . . . . ?
C4 C5 C6A C6 178.82(10) . . . . ?
C4 C5 C6A C12 14.03(16) . . . . ?
C4 C5 C6A C12' -18.39(19) . . . . ?
C5 C6A C6 C7 179.61(11) . . . . ?
C12 C6A C6 C7 -15.73(18) . . . . ?
C12' C6A C6 C7 17.5(2) . . . . ?
C6A C6 C7 C8 -1.06(17) . . . . ?
C6A C6 C7 C70 -179.13(11) . . . . ?
C9 C8A C8 C7 -179.65(10) . . . . ?
C12 C8A C8 C7 14.81(17) . . . . ?
C12' C8A C8 C7 -18.6(2) . . . . ?
C6 C7 C8 C8A 1.39(17) . . . . ?
C70 C7 C8 C8A 179.51(10) . . . . ?
C8 C8A C9 C10 179.88(10) . . . . ?
C12 C8A C9 C10 -14.51(16) . . . . ?
C12' C8A C9 C10 17.73(18) . . . . ?
C2 C1 C10A C10 -178.03(11) . . . . ?
C2 C1 C10A C11' -18.4(2) . . . . ?
C2 C1 C10A C11 15.48(18) . . . . ?
C8A C9 C10 C10A -1.76(16) . . . . ?
C1 C10A C10 C9 178.40(10) . . . . ?
C11' C10A C10 C9 18.49(19) . . . . ?
C11 C10A C10 C9 -14.66(16) . . . . ?
C3 C3A C11 C12 147.00(12) . . . . ?
C4 C3A C11 C12 -45.74(17) . . . . ?
C3 C3A C11 C10A 27.64(17) . . . . ?
C4 C3A C11 C10A -165.09(10) . . . . ?
C3 C3A C11 C14 -91.30(15) . . . . ?
C4 C3A C11 C14 75.96(14) . . . . ?
C1 C10A C11 C12 -147.11(12) . . . . ?
C10 C10A C11 C12 45.25(17) . . . . ?
C1 C10A C11 C3A -27.82(17) . . . . ?
C10 C10A C11 C3A 164.54(11) . . . . ?
C1 C10A C11 C14 90.77(15) . . . . ?
C10 C10A C11 C14 -76.86(14) . . . . ?
C5 C6A C12 C8A -164.52(11) . . . . ?
C6 C6A C12 C8A 29.90(18) . . . . ?
C5 C6A C12 C11 -45.35(17) . . . . ?
C6 C6A C12 C11 149.07(12) . . . . ?
C5 C6A C12 C13 75.85(15) . . . . ?
C6 C6A C12 C13 -89.73(14) . . . . ?
C8 C8A C12 C6A -29.37(18) . . . . ?
C9 C8A C12 C6A 163.97(11) . . . . ?
C8 C8A C12 C11 -148.56(12) . . . . ?
C9 C8A C12 C11 44.77(17) . . . . ?
C8 C8A C12 C13 90.53(14) . . . . ?
C9 C8A C12 C13 -76.13(15) . . . . ?
C3A C11 C12 C6A 59.42(17) . . . . ?
C10A C11 C12 C6A 179.68(11) . . . . ?
C14 C11 C12 C6A -60.05(16) . . . . ?
C3A C11 C12 C8A -178.36(11) . . . . ?
C10A C11 C12 C8A -58.10(17) . . . . ?
C14 C11 C12 C8A 62.17(16) . . . . ?
C3A C11 C12 C13 -59.78(16) . . . . ?
C10A C11 C12 C13 60.49(16) . . . . ?
C14 C11 C12 C13 -179.25(13) . . . . ?
C1 C10A C11' C12' 149.90(16) . . . . ?
C10 C10A C11' C12' -48.7(2) . . . . ?
C1 C10A C11' C3A 34.1(2) . . . . ?
C10 C10A C11' C3A -164.53(14) . . . . ?
C1 C10A C11' C14' -88.4(2) . . . . ?
C10 C10A C11' C14' 72.9(2) . . . . ?
C3 C3A C11' C10A -34.3(2) . . . . ?
C4 C3A C11' C10A 164.01(14) . . . . ?
C3 C3A C11' C12' -149.58(17) . . . . ?
C4 C3A C11' C12' 48.7(2) . . . . ?
C3 C3A C11' C14' 89.4(2) . . . . ?
C4 C3A C11' C14' -72.3(2) . . . . ?
C10A C11' C12' C8A 62.9(3) . . . . ?
C3A C11' C12' C8A -177.90(16) . . . . ?
C14' C11' C12' C8A -58.5(3) . . . . ?
C10A C11' C12' C13' -59.0(2) . . . . ?
C3A C11' C12' C13' 60.2(2) . . . . ?
C14' C11' C12' C13' 179.7(2) . . . . ?
C10A C11' C12' C6A 179.88(15) . . . . ?
C3A C11' C12' C6A -60.9(2) . . . . ?
C14' C11' C12' C6A 58.5(2) . . . . ?
C8 C8A C12' C11' 147.57(17) . . . . ?
C9 C8A C12' C11' -49.4(2) . . . . ?
C8 C8A C12' C13' -89.6(2) . . . . ?
C9 C8A C12' C13' 73.4(2) . . . . ?
C8 C8A C12' C6A 30.8(2) . . . . ?
C9 C8A C12' C6A -166.09(13) . . . . ?
C5 C6A C12' C11' 48.7(2) . . . . ?
C6 C6A C12' C11' -147.88(17) . . . . ?
C5 C6A C12' C8A 166.09(13) . . . . ?
C6 C6A C12' C8A -30.5(2) . . . . ?
C5 C6A C12' C13' -73.4(2) . . . . ?
C6 C6A C12' C13' 90.0(2) . . . . ?
C3 C2 C20 C21 -178.70(11) . . . . ?
C1 C2 C20 C21 3.33(16) . . . . ?
C3 C2 C20 C22 -58.13(14) . . . . ?
C1 C2 C20 C22 123.90(12) . . . . ?
C3 C2 C20 C23 61.10(13) . . . . ?
C1 C2 C20 C23 -116.87(12) . . . . ?
C6 C7 C70 C71 -5.01(17) . . . . ?
C8 C7 C70 C71 176.92(12) . . . . ?
C6 C7 C70 C73 -125.74(12) . . . . ?
C8 C7 C70 C73 56.19(14) . . . . ?
C6 C7 C70 C72 114.54(12) . . . . ?
C8 C7 C70 C72 -63.53(14) . . . . ?

_refine_diff_density_max         0.710
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_GK605
_database_code_depnum_ccdc_archive 'CCDC 2278112'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2023-06-30 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;
_audit_creation_date             2023-06-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C18 H24 Si)'
_chemical_formula_sum            'C36 H48 Si2'
_chemical_formula_weight         536.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H48 Si2'
_chemical_oxdiff_usercomment     'Angus for George'
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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.9812(4)
_cell_length_b                   21.0158(5)
_cell_length_c                   15.1892(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.687(4)
_cell_angle_gamma                90
_cell_volume                     3528.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14752
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.2840
_cell_measurement_theta_min      3.7650
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30971
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.011
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -5 9 0.0357
0 -11 5 0.0321
2 -12 3 0.0303
0 14 1 0.0273
3 -13 -1 0.0303
3 -12 -4 0.0300
-2 11 6 0.0333
3 -7 -8 0.0340
4 6 4 0.0370
4 -3 -10 0.0357
7 3 -2 0.0405
3 1 -10 0.0357
2 -2 8 0.0402
-7 -4 -1 0.0357
6 0 4 0.0387
3 9 -7 0.0306
2 12 -5 0.0292
1 -13 2 0.0319
0 14 1 0.0262
-1 11 6 0.0311
-2 4 9 0.0369

_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.069
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
-2.6443 -5.1445 9.1312 0.9586 -0.2845 -0.0093
0.4588 -10.7874 5.3294 0.9374 0.3313 0.1076
1.7597 -12.2887 2.5300 0.7885 0.6043 0.1149
-0.1953 13.5937 0.8100 -0.5434 -0.7902 0.2836
2.9151 -12.5813 -0.5097 0.5632 0.8183 0.1149
3.0565 -12.1360 -3.6142 0.2845 0.9586 -0.0091
-1.6688 10.5679 6.2181 0.0248 -0.9564 0.2909
3.2182 -7.1763 -8.3264 -0.3310 0.9360 -0.1194
4.4854 6.0609 4.0345 0.1334 -0.3749 0.9174
3.8621 -3.0121 -9.5205 -0.6083 0.7936 -0.0090
7.3901 2.8383 -1.5100 -0.1456 0.1912 0.9707
3.3602 1.0877 -9.8131 -0.8238 0.5668 -0.0089
2.0450 -1.7806 7.6986 0.7564 -0.2240 0.6145
-6.6570 -3.7421 -0.7263 0.0089 -0.0004 -1.0000
5.5789 0.1241 3.6123 0.3797 0.0104 0.9251
2.6361 9.1104 -7.3201 -0.9842 -0.0251 0.1755
1.9037 11.8076 -4.9099 -0.9132 -0.3227 0.2490
1.0632 -12.7621 2.4607 0.7936 0.6083 0.0089
0.2998 13.5468 0.8458 -0.5310 -0.7714 0.3506
-0.6702 10.5619 6.0209 0.0232 -0.9097 0.4146
-2.1709 3.7917 9.4180 0.5896 -0.7694 0.2456

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1206
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.925
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6014
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.643
_diffrn_reflns_theta_min         3.791
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  12.00   0.50    8.00    --   46.23 -87.00  90.00   52
  2  ω     14.00  42.00   0.50    8.00    --   46.23 -87.00  90.00   56
  3  ω   -151.00-126.00   0.50    8.00    -- -102.37 -87.00  90.00   50
  4  ω    -65.00 -32.00   0.50    8.00    -- -102.37  87.00-152.00   66
  5  ω    150.00 175.00   0.50    8.00    --  102.37  87.00-152.00   50
  6  ω     86.00 130.00   0.50    8.00    --  102.37  87.00-152.00   88
  7  ω    -42.00 -16.00   0.50    8.00    --    6.00 128.00 -13.97   52
  8  ω    -17.00  11.00   0.50    8.00    --   14.00  99.00-135.76   56
  9  ω    -12.00  26.00   0.50    8.00    --   18.00  97.00 -52.07   76
 10  ω    -14.00  17.00   0.50    8.00    --   18.00  98.00  49.04   62
 11  ω      0.00  26.00   0.50    8.00    --   30.00  96.00 -12.65   52
 12  ω      9.00  34.00   0.50    8.00    --   38.00  91.00-152.79   50
 13  ω     12.00  37.00   0.50    8.00    --   42.00  92.00 -64.74   50
 14  ω     12.00  37.00   0.50    8.00    --   42.00  92.00  85.37   50
 15  ω     17.00  42.00   0.50    8.00    --   46.00  90.00  47.27   50
 16  ω    -73.00  12.00   0.50    8.00    --  -46.23  87.00-152.00  170
 17  ω     24.00  52.00   0.50    8.00    --   46.23  77.00-120.00   56
 18  ω    -17.00  37.00   0.50    8.00    --   46.23 -37.00 120.00  108
 19  ω     46.00  73.00   0.50    8.00    --   46.23 -87.00  90.00   54
 20  ω     39.00  91.00   0.50    8.00    --   46.23  19.00-150.00  104
 21  ω    -23.00  15.00   0.50    8.00    --   46.23 -19.00-180.00   76
 22  ω     24.00  57.00   0.50    8.00    --   46.23  77.00 -60.00   66
 23  ω     73.00  99.00   0.50    8.00    --   50.00  77.00  -8.64   52
 24  ω     27.00  53.00   0.50    8.00    --   50.00  77.00  -8.64   52
 25  ω     85.00 111.00   0.50    8.00    --   54.00  77.00 138.50   52
 26  ω     34.00  59.00   0.50    8.00    --   54.00  77.00 138.50   50
 27  ω     36.00  79.00   0.50    8.00    --   58.00  76.00 177.86   86
 28  ω     37.00  63.00   0.50    8.00    --   58.00  76.00 -16.91   52
 29  ω     81.00 128.00   0.50    8.00    --   58.00  75.00  26.93   94
 30  ω     37.00  63.00   0.50    8.00    --   58.00  75.00  26.93   52
 31  ω     37.00  63.00   0.50    8.00    --   58.00  77.00 108.09   52
 32  ω     40.00  66.00   0.50    8.00    --   62.00  75.00 -99.02   52
 33  ω     87.00 135.00   0.50    8.00    --   62.00  77.00-133.34   96
 34  ω     39.00  73.00   0.50    8.00    --   62.00  77.00-133.34   68
 35  ω     44.00  70.00   0.50    8.00    --   66.00  76.00  47.85   52
 36  ω     47.00  73.00   0.50    8.00    --   66.00  75.00 -70.93   52
 37  ω     45.00  71.00   0.50    8.00    --   66.00  77.00 -49.04   52
 38  ω     45.00  75.00   0.50    8.00    --   66.00  74.00 -11.63   60
 39  ω     50.00  91.00   0.50    8.00    --   70.00  77.00  66.68   82
 40  ω    -87.00 -54.00   0.50    8.00    --  -74.00 -73.00  85.93   66
 41  ω    -90.00 -53.00   0.50    8.00    --  -74.00 -72.00 104.47   74
 42  ω    -90.00 -54.00   0.50    8.00    --  -74.00 -73.00-175.45   72
 43  ω    -85.00 -57.00   0.50    8.00    --  -78.00 -73.00-149.77   56
 44  ω    -83.00 -57.00   0.50    8.00    --  -78.00 -72.00 159.99   52
 45  ω    -84.00 -58.00   0.50    8.00    --  -78.00 -73.00 -36.97   52
 46  ω   -100.00 -62.00   0.50    8.00    --  -82.00 -71.00  67.92   76
 47  ω    -87.00 -61.00   0.50    8.00    --  -82.00 -73.00  14.67   52
 48  ω    -91.00 -61.00   0.50    8.00    --  -82.00 -72.00 137.25   60
 49  ω    -86.00 -60.00   0.50    8.00    --  -82.00 -74.00  -7.54   52
 50  ω   -155.00-128.00   0.50    8.00    --  -86.00 -72.00   3.96   54
 51  ω    -95.00 -64.00   0.50    8.00    --  -86.00 -75.00  39.92   62
 52  ω    -90.00 -64.00   0.50    8.00    --  -86.00 -74.00 -80.82   52
 53  ω    -96.00 -65.00   0.50    8.00    --  -86.00 -73.00-165.68   62
 54  ω    -94.00 -64.00   0.50    8.00    --  -86.00 -74.00 -94.97   60
 55  ω   -157.00-131.00   0.50    8.00    --  -86.00 -74.00 -94.97   52
 56  ω    -89.00 -64.00   0.50    8.00    --  -86.00 -75.00-141.09   50
 57  ω    -92.00 -67.00   0.50    8.00    --  -86.00 -72.00   3.96   50
 58  ω   -123.00 -95.00   0.50    8.00    --  -86.00 -72.00   3.96   56
 59  ω   -161.00 -69.00   0.50    8.00    --  -90.00 -72.00 -37.94  184
 60  ω    -99.00 -69.00   0.50    8.00    --  -90.00 -73.00  92.26   60
 61  ω   -101.00 -74.00   0.50    8.00    --  -90.00 -62.00  56.24   54
 62  ω    -98.00 -70.00   0.50    8.00    --  -90.00 -72.00-114.94   56
 63  ω   -111.00 -69.00   0.50    8.00    --  -90.00 -73.00  36.81   84
 64  ω   -145.00-115.00   0.50    8.00    --  -90.00 -73.00  36.81   60
 65  ω    -97.00 -70.00   0.50    8.00    --  -90.00 -72.00-172.35   54
 66  ω   -139.00-113.00   0.50    8.00    --  -90.00 -72.00-114.94   52
 67  ω    -99.00 -73.00   0.50    8.00    --  -90.00 -63.00 -61.51   52
 68  ω   -151.00 -68.00   0.50    8.00    --  -90.00 -74.00 155.63  166
 69  ω   -167.00 -71.00   0.50    8.00    --  -94.00 -76.00 -93.72  192
 70  ω   -140.00 -71.00   0.50    8.00    --  -94.00 -77.00-173.08  138
 71  ω   -141.00-111.00   0.50    8.00    --  -94.00 -67.00  56.40   60
 72  ω   -157.00 -76.00   0.50    8.00    --  -94.00 -66.00 -11.55  162
 73  ω    -98.00 -71.00   0.50    8.00    --  -94.00 -76.00 122.32   54
 74  ω   -164.00-114.00   0.50    8.00    --  -94.00 -76.00 122.32  100
 75  ω   -108.00 -75.00   0.50    8.00    --  -94.00 -67.00  56.40   66
 76  ω    -97.00 -72.00   0.50    8.00    --  -94.00 -75.00-138.86   50
 77  ω   -166.00-111.00   0.50    8.00    --  -94.00 -75.00-138.86  110
 78  ω   -101.00 -75.00   0.50    8.00    --  -94.00 -67.00  99.83   52
 79  ω   -167.00-123.00   0.50    8.00    --  -94.00 -67.00  99.83   88
 80  ω   -105.00 -77.00   0.50    8.00    --  -94.00 -65.00  22.48   56
 81  ω   -162.00-110.00   0.50    8.00    --  -94.00 -65.00  22.48  104
 82  ω   -117.00 -71.00   0.50    8.00    --  -94.00 -76.00 -11.79   92
 83  ω   -169.00 -75.00   0.50    8.00    --  -98.00 -77.00 140.81  188
 84  ω   -173.00 -80.00   0.50    8.00    -- -102.37 -75.00 -51.37  186
 85  ω   -173.00 -83.00   0.50    8.00    -- -102.37 -69.00  63.99  180
 86  ω   -163.00 -85.00   0.50    8.00    -- -102.37 -67.00-153.40  156
 87  ω    -73.00 -34.00   0.50    8.00    -- -102.37  77.00-120.00   78
 88  ω   -108.00 -46.00   0.50    8.00    -- -102.37 108.00 -93.23  124
 89  ω   -106.00 -43.00   0.50    8.00    -- -102.37 125.00 -90.00  126
 90  ω     40.00  68.00   0.50    8.00    --  102.37 -61.00  30.00   56
 91  ω     30.00 104.00   0.50    8.00    --  102.37 -94.00  60.00  148
 92  ω     59.00  87.00   0.50    8.00    --  102.37 -87.00  90.00   56
 93  ω     76.00 103.00   0.50    8.00    --  102.37 -94.00-180.00   54
 94  ω     31.00  71.00   0.50    8.00    --  102.37 -94.00-180.00   80
 95  ω     30.00  80.00   0.50    8.00    --  102.37 -77.00  30.00  100
 96  ω     30.00 102.00   0.50    8.00    --  102.37 -94.00 150.00  144
 97  ω     31.00 106.00   0.50    8.00    --  102.37-125.00  30.00  150
 98  ω     91.00 117.00   0.50    8.00    --  102.37-132.00 166.32   52
 99  ω     49.00  80.00   0.50    8.00    --  102.37-132.00 166.32   62
100  ω     81.00 106.00   0.50    8.00    --  102.37 -95.00 -50.95   50
101  ω     38.00  63.00   0.50    8.00    --  102.37 -95.00 -50.95   50
;
_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      0.0146619000
_diffrn_orient_matrix_UB_12      -0.0447672000
_diffrn_orient_matrix_UB_13      0.0840086000
_diffrn_orient_matrix_UB_21      0.0363317000
_diffrn_orient_matrix_UB_22      -0.0545440000
_diffrn_orient_matrix_UB_23      -0.0513649000
_diffrn_orient_matrix_UB_31      0.1337103000
_diffrn_orient_matrix_UB_32      0.0198672000
_diffrn_orient_matrix_UB_33      0.0488972000
_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                4939
_reflns_number_total             6014
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.70a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 41.104a 64-bit (release 16-03-2021))'
_computing_data_reduction        'CrysAlisPro 1.171.43.70a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6014
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.1242
_refine_ls_restrained_S_all      1.254
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0884P)²+9.9808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2671
_refine_ls_wR_factor_ref         0.2794
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9771(19)
 0.0229(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C00Y-C00L \\sim C00Z-C00L \\sim C010-C00L \\sim C00X-C00L \\sim C00T-C00L
\\sim C011-C00L
 with sigma of 0.02
 C9-C10 \\sim C10-C11
 with sigma of 0.02
 C00S-C00Q \\sim C10-C00Q \\sim C00W-C00Q \\sim C11-C00Q \\sim C00R-C00Q \\sim
C9-C00Q
 with sigma of 0.02
 C00S-C00W \\sim C00W-C00R
 with sigma of 0.02
 C00R-C00S \\sim C00S-C00W
 with sigma of 0.02
 C5-C00V \\sim C00V-C4
 with sigma of 0.02
 C5A-C2 \\sim C2-C4A
 with sigma of 0.02
 Si01-C4A \\sim Si01-C4 \\sim Si01-C00V \\sim Si01-C2 \\sim Si01-C5A \\sim
Si01-C5
 with sigma of 0.02
 C1A-C3 \\sim C3-C6A
 with sigma of 0.02
 C6-C00U \\sim C00U-C1
 with sigma of 0.02
 Si02-C1A \\sim Si02-C1 \\sim Si02-C6 \\sim Si02-C6A \\sim Si02-C00U \\sim
Si02-C3
 with sigma of 0.02
 C6-C1 \\sim C1-C00U
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C00Z) = Uanis(C010) = Uanis(C00X) = Uanis(C00T) = Uanis(C011) =
Uanis(C00Y)
Uanis(C10) = Uanis(C00W) = Uanis(C11) = Uanis(C00R) = Uanis(C9) = Uanis(C00S)
Uanis(C5) = Uanis(C4A) = Uanis(C4) = Uanis(C2) = Uanis(C00V) = Uanis(C5A)
Uanis(C1A) = Uanis(C1) = Uanis(C3) = Uanis(C00U) = Uanis(C6A) = Uanis(C6)
5. Others
 Sof(C00T)=Sof(H00d)=Sof(H00e)=Sof(H00f)=Sof(C00Y)=Sof(H00m)=Sof(H00n)=
 Sof(H00o)=Sof(C010)=Sof(H01a)=Sof(H01b)=Sof(H01c)=1-FVAR(1)
 Sof(C00X)=Sof(H00j)=Sof(H00k)=Sof(H00l)=Sof(C00Z)=Sof(H00p)=Sof(H00q)=
 Sof(H00r)=Sof(C011)=Sof(H01d)=Sof(H01e)=Sof(H01f)=FVAR(1)
 Sof(C9)=Sof(H9a)=Sof(H9b)=Sof(H9c)=Sof(C10)=Sof(H10a)=Sof(H10b)=Sof(H10c)=
 Sof(C11)=Sof(H11a)=Sof(H11b)=Sof(H11c)=1-FVAR(2)
 Sof(C00R)=Sof(H00y)=Sof(H)=Sof(Ha)=Sof(C00S)=Sof(H00z)=Sof(Hb)=Sof(Hc)=
 Sof(C00W)=Sof(H1)=Sof(Hf)=Sof(Hg)=FVAR(2)
 Sof(C2)=Sof(H2a)=Sof(H2b)=Sof(H2c)=Sof(C5A)=Sof(H5Aa)=Sof(H5Ab)=Sof(H5Ac)=
 Sof(C4A)=Sof(H4Aa)=Sof(H4Ab)=Sof(H4Ac)=1-FVAR(3)
 Sof(C00V)=Sof(H00g)=Sof(H00h)=Sof(H00i)=Sof(C4)=Sof(H4a)=Sof(H4b)=Sof(H4c)=
 Sof(C5)=Sof(H5a)=Sof(H5b)=Sof(H5c)=FVAR(3)
 Sof(C1A)=Sof(H1Aa)=Sof(H1Ab)=Sof(H1Ac)=Sof(C6A)=Sof(H6Aa)=Sof(H6Ab)=Sof(H6Ac)=
 Sof(C3)=Sof(H3a)=Sof(H3b)=Sof(H3c)=1-FVAR(4)
 Sof(C00U)=Sof(H00)=Sof(Hd)=Sof(He)=Sof(C1)=Sof(H1a)=Sof(H1b)=Sof(H1c)=Sof(C6)=
 Sof(H6a)=Sof(H6b)=Sof(H6c)=FVAR(4)
6.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C007(H007), C009(H009), C00G(H00s), C00H(H00t), C00I(H00u)
6.b Idealised Me refined as rotating group:
 C00D(H00a,H00b,H00c), C00K(H00v,H00w,H00x), C00R(H00y,H,Ha), C00S(H00z,Hb,Hc),
  C00T(H00d,H00e,H00f), C00U(H00,Hd,He), C00V(H00g,H00h,H00i), C00W(H1,Hf,Hg),
 C00X(H00j,H00k,H00l), C00Y(H00m,H00n,H00o), C00Z(H00p,H00q,H00r), C010(H01a,
 H01b,H01c), C011(H01d,H01e,H01f), C1(H1a,H1b,H1c), C6(H6a,H6b,H6c), C4(H4a,H4b,
 H4c), C5(H5a,H5b,H5c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C11(H11a,H11b,
 H11c), C2(H2a,H2b,H2c), C5A(H5Aa,H5Ab,H5Ac), C4A(H4Aa,H4Ab,H4Ac), C1A(H1Aa,
 H1Ab,H1Ac), C6A(H6Aa,H6Ab,H6Ac), C3(H3a,H3b,H3c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Si01 Si 1.01863(17) 0.21457(8) 1.24374(13) 0.0626(5) Uani 1 1 d D . . . .
Si02 Si 0.5783(3) 0.73460(10) 0.34327(17) 0.0910(8) Uani 1 1 d D . . . .
C003 C 1.0562(4) 0.44417(19) 1.1084(3) 0.0268(10) Uani 1 1 d . . . . .
C004 C 0.8741(4) 0.44624(19) 0.9173(3) 0.0270(10) Uani 1 1 d . . . . .
C005 C 1.0227(4) 0.5062(2) 1.0538(3) 0.0263(10) Uani 1 1 d . . . . .
C006 C 0.8860(4) 0.3953(2) 0.9788(3) 0.0274(10) Uani 1 1 d . . . . .
H006 H 0.828926 0.361620 0.958273 0.033 Uiso 1 1 calc R U . . .
C007 C 1.1500(4) 0.4439(2) 1.1961(3) 0.0319(10) Uani 1 1 d . . . . .
H007 H 1.162266 0.406972 1.234772 0.038 Uiso 1 1 calc R U . . .
C008 C 0.9785(4) 0.39167(19) 1.0695(3) 0.0289(10) Uani 1 1 d . . . . .
C009 C 0.7827(4) 0.4516(2) 0.8276(3) 0.0296(10) Uani 1 1 d . . . . .
H009 H 0.725445 0.418033 0.805139 0.035 Uiso 1 1 calc R U . . .
C00A C 0.5205(4) 0.4854(2) 0.0500(3) 0.0322(11) Uani 1 1 d . . . . .
C00B C 0.7713(4) 0.5044(2) 0.7689(3) 0.0328(11) Uani 1 1 d . . . . .
C00C C 0.4963(4) 0.5944(2) 0.1056(3) 0.0343(11) Uani 1 1 d . . . . .
C00D C 0.9220(4) 0.5368(2) 1.0812(3) 0.0303(10) Uani 1 1 d . . . . .
H00A H 0.892177 0.575622 1.043639 0.045 Uiso 1 1 calc R U . . .
H00B H 0.955328 0.547468 1.149287 0.045 Uiso 1 1 calc R U . . .
H00C H 0.855121 0.506636 1.067902 0.045 Uiso 1 1 calc R U . . .
C00E C 0.3865(4) 0.5659(2) -0.0617(3) 0.0333(11) Uani 1 1 d . . . . .
C00F C 0.5634(4) 0.5373(2) 0.1249(3) 0.0314(10) Uani 1 1 d . . . . .
C00G C 0.6565(5) 0.5225(2) 0.2114(3) 0.0386(12) Uani 1 1 d . . . . .
H00S H 0.675667 0.552150 0.262340 0.046 Uiso 1 1 calc R U . . .
C00H C 0.4057(5) 0.6058(2) 0.0164(3) 0.0361(11) Uani 1 1 d . . . . .
H00T H 0.355120 0.641984 0.008359 0.043 Uiso 1 1 calc R U . . .
C00I C 0.2959(4) 0.5753(2) -0.1508(3) 0.0379(11) Uani 1 1 d . . . . .
H00U H 0.244769 0.611367 -0.160453 0.045 Uiso 1 1 calc R U . . .
C00J C 0.9917(4) 0.3347(2) 1.1255(3) 0.0344(11) Uani 1 1 d . . . . .
C00K C 0.4126(4) 0.4523(2) 0.0651(3) 0.0335(11) Uani 1 1 d . . . . .
H00V H 0.350603 0.483959 0.060358 0.050 Uiso 1 1 calc R U . . .
H00W H 0.441666 0.432426 0.128373 0.050 Uiso 1 1 calc R U . . .
H00X H 0.377950 0.419569 0.016068 0.050 Uiso 1 1 calc R U . . .
C00L C 0.6718(4) 0.5068(2) 0.6677(3) 0.0373(12) Uani 1 1 d D . . . .
C00M C 0.7232(5) 0.4662(3) 0.2271(3) 0.0430(13) Uani 1 1 d . . . . .
C00N C 0.5193(5) 0.6403(2) 0.1811(4) 0.0418(12) Uani 1 1 d . . . . .
C00O C 1.0030(5) 0.2873(2) 1.1727(4) 0.0474(13) Uani 1 1 d . . . . .
C00P C 0.5413(5) 0.6776(2) 0.2462(4) 0.0480(14) Uani 1 1 d . . . . .
C00Q C 0.8183(5) 0.4502(3) 0.3253(4) 0.0658(18) Uani 1 1 d D . . . .
C00R C 0.9400(8) 0.4345(6) 0.3271(7) 0.0669(17) Uani 0.648(6) 1 d D . P A 1
H00Y H 0.975441 0.472370 0.310608 0.100 Uiso 0.648(6) 1 calc R U P A 1
H H 0.932592 0.400662 0.280700 0.100 Uiso 0.648(6) 1 calc R U P A 1
HA H 0.992130 0.419911 0.391084 0.100 Uiso 0.648(6) 1 calc R U P A 1
C00S C 0.8237(9) 0.4934(5) 0.4061(6) 0.0669(17) Uani 0.648(6) 1 d D . P A 1
H00Z H 0.741357 0.502296 0.401678 0.100 Uiso 0.648(6) 1 calc R U P A 1
HB H 0.863507 0.533355 0.402078 0.100 Uiso 0.648(6) 1 calc R U P A 1
HC H 0.869550 0.472536 0.467164 0.100 Uiso 0.648(6) 1 calc R U P A 1
C00T C 0.7306(9) 0.5187(6) 0.5992(6) 0.0511(12) Uani 0.509(5) 1 d D . P B 2
H00D H 0.668407 0.526675 0.535604 0.077 Uiso 0.509(5) 1 calc R U P B 2
H00E H 0.778462 0.481431 0.596779 0.077 Uiso 0.509(5) 1 calc R U P B 2
H00F H 0.783676 0.555917 0.619931 0.077 Uiso 0.509(5) 1 calc R U P B 2
C00U C 0.7082(16) 0.7832(10) 0.3715(16) 0.120(4) Uani 0.380(8) 1 d D . P C 1
H00 H 0.705811 0.817204 0.414902 0.180 Uiso 0.380(8) 1 calc R U P C 1
HD H 0.709661 0.801880 0.312906 0.180 Uiso 0.380(8) 1 calc R U P C 1
HE H 0.780976 0.757328 0.402481 0.180 Uiso 0.380(8) 1 calc R U P C 1
C00V C 1.1718(12) 0.2168(8) 1.3383(12) 0.095(2) Uani 0.434(7) 1 d D . P D 1
H00G H 1.175164 0.249659 1.385092 0.143 Uiso 0.434(7) 1 calc R U P D 1
H00H H 1.230763 0.226702 1.310058 0.143 Uiso 0.434(7) 1 calc R U P D 1
H00I H 1.190841 0.175325 1.370047 0.143 Uiso 0.434(7) 1 calc R U P D 1
C00W C 0.7735(8) 0.3838(5) 0.3592(6) 0.0669(17) Uani 0.648(6) 1 d D . P A 1
H1 H 0.832666 0.371095 0.421929 0.100 Uiso 0.648(6) 1 calc R U P A 1
HF H 0.766606 0.350145 0.312673 0.100 Uiso 0.648(6) 1 calc R U P A 1
HG H 0.694630 0.390560 0.363093 0.100 Uiso 0.648(6) 1 calc R U P A 1
C00X C 0.6896(10) 0.4464(5) 0.6129(7) 0.0511(12) Uani 0.491(5) 1 d D . P B 1
H00J H 0.678022 0.407854 0.644603 0.077 Uiso 0.491(5) 1 calc R U P B 1
H00K H 0.771533 0.446665 0.613171 0.077 Uiso 0.491(5) 1 calc R U P B 1
H00L H 0.630351 0.447292 0.546916 0.077 Uiso 0.491(5) 1 calc R U P B 1
C00Y C 0.5871(9) 0.5645(5) 0.6668(7) 0.0511(12) Uani 0.509(5) 1 d D . P B 2
H00M H 0.526090 0.570322 0.602111 0.077 Uiso 0.509(5) 1 calc R U P B 2
H00N H 0.635748 0.603274 0.686982 0.077 Uiso 0.509(5) 1 calc R U P B 2
H00O H 0.546823 0.555694 0.710709 0.077 Uiso 0.509(5) 1 calc R U P B 2
C00Z C 0.5491(8) 0.5023(6) 0.6705(7) 0.0511(12) Uani 0.491(5) 1 d D . P B 1
H00P H 0.535376 0.539220 0.704494 0.077 Uiso 0.491(5) 1 calc R U P B 1
H00Q H 0.543324 0.463223 0.703617 0.077 Uiso 0.491(5) 1 calc R U P B 1
H00R H 0.487902 0.501618 0.605196 0.077 Uiso 0.491(5) 1 calc R U P B 1
C010 C 0.5929(9) 0.4479(5) 0.6442(7) 0.0511(12) Uani 0.509(5) 1 d D . P B 2
H01A H 0.555567 0.443032 0.691012 0.077 Uiso 0.509(5) 1 calc R U P B 2
H01B H 0.642437 0.410431 0.646243 0.077 Uiso 0.509(5) 1 calc R U P B 2
H01C H 0.529469 0.452197 0.580217 0.077 Uiso 0.509(5) 1 calc R U P B 2
C011 C 0.6836(10) 0.5625(6) 0.6061(7) 0.0511(12) Uani 0.491(5) 1 d D . P B 1
H01D H 0.623075 0.557949 0.540947 0.077 Uiso 0.491(5) 1 calc R U P B 1
H01E H 0.764773 0.562325 0.604787 0.077 Uiso 0.491(5) 1 calc R U P B 1
H01F H 0.670519 0.602760 0.633257 0.077 Uiso 0.491(5) 1 calc R U P B 1
C1 C 0.4411(15) 0.7889(8) 0.2778(14) 0.120(4) Uani 0.380(8) 1 d D . P C 1
H1A H 0.366525 0.767054 0.272686 0.180 Uiso 0.380(8) 1 calc R U P C 1
H1B H 0.437869 0.798508 0.213701 0.180 Uiso 0.380(8) 1 calc R U P C 1
H1C H 0.449193 0.828516 0.313629 0.180 Uiso 0.380(8) 1 calc R U P C 1
C6 C 0.551(2) 0.7048(10) 0.4452(12) 0.120(4) Uani 0.380(8) 1 d D . P C 1
H6A H 0.568885 0.738244 0.493679 0.180 Uiso 0.380(8) 1 calc R U P C 1
H6B H 0.602613 0.667874 0.472028 0.180 Uiso 0.380(8) 1 calc R U P C 1
H6C H 0.465660 0.692231 0.424803 0.180 Uiso 0.380(8) 1 calc R U P C 1
C4 C 0.8994(15) 0.2056(9) 1.2852(16) 0.095(2) Uani 0.434(7) 1 d D . P D 1
H4A H 0.908889 0.165100 1.319206 0.143 Uiso 0.434(7) 1 calc R U P D 1
H4B H 0.821529 0.206116 1.230676 0.143 Uiso 0.434(7) 1 calc R U P D 1
H4C H 0.902216 0.240732 1.328426 0.143 Uiso 0.434(7) 1 calc R U P D 1
C5 C 1.0207(17) 0.1459(6) 1.1629(11) 0.095(2) Uani 0.434(7) 1 d D . P D 1
H5A H 1.035375 0.105964 1.199005 0.143 Uiso 0.434(7) 1 calc R U P D 1
H5B H 1.085148 0.152723 1.139294 0.143 Uiso 0.434(7) 1 calc R U P D 1
H5C H 0.942537 0.143538 1.108848 0.143 Uiso 0.434(7) 1 calc R U P D 1
C9 C 0.9106(14) 0.5087(8) 0.3406(11) 0.0669(17) Uani 0.352(6) 1 d D . P A 2
H9A H 0.868261 0.548835 0.339043 0.100 Uiso 0.352(6) 1 calc R U P A 2
H9B H 0.941509 0.508601 0.289494 0.100 Uiso 0.352(6) 1 calc R U P A 2
H9C H 0.978215 0.504264 0.402402 0.100 Uiso 0.352(6) 1 calc R U P A 2
C10 C 0.7642(16) 0.4521(9) 0.3968(11) 0.0669(17) Uani 0.352(6) 1 d D . P A 2
H10A H 0.824284 0.438881 0.458805 0.100 Uiso 0.352(6) 1 calc R U P A 2
H10B H 0.694710 0.423150 0.377735 0.100 Uiso 0.352(6) 1 calc R U P A 2
H10C H 0.737205 0.495516 0.401583 0.100 Uiso 0.352(6) 1 calc R U P A 2
C11 C 0.9011(17) 0.3969(9) 0.3251(13) 0.0669(17) Uani 0.352(6) 1 d D . P A 2
H11A H 0.972576 0.397368 0.385027 0.100 Uiso 0.352(6) 1 calc R U P A 2
H11B H 0.926192 0.402221 0.271335 0.100 Uiso 0.352(6) 1 calc R U P A 2
H11C H 0.858637 0.356261 0.318899 0.100 Uiso 0.352(6) 1 calc R U P A 2
C2 C 0.9714(13) 0.2366(6) 1.3452(9) 0.095(2) Uani 0.566(7) 1 d D . P D 2
H2A H 0.888325 0.252881 1.319223 0.143 Uiso 0.566(7) 1 calc R U P D 2
H2B H 1.025819 0.269535 1.384657 0.143 Uiso 0.566(7) 1 calc R U P D 2
H2C H 0.975679 0.198918 1.384329 0.143 Uiso 0.566(7) 1 calc R U P D 2
C5A C 1.1732(10) 0.1872(7) 1.2963(12) 0.095(2) Uani 0.566(7) 1 d D . P D 2
H5AA H 1.223784 0.220310 1.338308 0.143 Uiso 0.566(7) 1 calc R U P D 2
H5AB H 1.202461 0.177845 1.245751 0.143 Uiso 0.566(7) 1 calc R U P D 2
H5AC H 1.177173 0.148538 1.333544 0.143 Uiso 0.566(7) 1 calc R U P D 2
C4A C 0.9038(12) 0.1575(5) 1.1710(9) 0.095(2) Uani 0.566(7) 1 d D . P D 2
H4AA H 0.911878 0.117724 1.206575 0.143 Uiso 0.566(7) 1 calc R U P D 2
H4AB H 0.915255 0.149059 1.111608 0.143 Uiso 0.566(7) 1 calc R U P D 2
H4AC H 0.822950 0.175373 1.156068 0.143 Uiso 0.566(7) 1 calc R U P D 2
C1A C 0.4605(13) 0.7520(7) 0.3824(13) 0.120(4) Uani 0.620(8) 1 d D . P C 2
H1AA H 0.489969 0.781868 0.435972 0.180 Uiso 0.620(8) 1 calc R U P C 2
H1AB H 0.433845 0.712630 0.402921 0.180 Uiso 0.620(8) 1 calc R U P C 2
H1AC H 0.392430 0.771078 0.329885 0.180 Uiso 0.620(8) 1 calc R U P C 2
C6A C 0.6990(12) 0.6877(6) 0.4422(9) 0.120(4) Uani 0.620(8) 1 d D . P C 2
H6AA H 0.735216 0.714883 0.498580 0.180 Uiso 0.620(8) 1 calc R U P C 2
H6AB H 0.761794 0.673780 0.420107 0.180 Uiso 0.620(8) 1 calc R U P C 2
H6AC H 0.661839 0.650470 0.458755 0.180 Uiso 0.620(8) 1 calc R U P C 2
C3 C 0.6568(13) 0.8019(6) 0.3213(12) 0.120(4) Uani 0.620(8) 1 d D . P C 2
H3A H 0.602805 0.824885 0.264795 0.180 Uiso 0.620(8) 1 calc R U P C 2
H3B H 0.728104 0.787138 0.310513 0.180 Uiso 0.620(8) 1 calc R U P C 2
H3C H 0.682395 0.830388 0.376689 0.180 Uiso 0.620(8) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si01 C00O 1.839(5) . ?
Si01 C00V 1.844(13) . ?
Si01 C4 1.779(12) . ?
Si01 C5 1.901(13) . ?
Si01 C2 1.893(11) . ?
Si01 C5A 1.805(11) . ?
Si01 C4A 1.838(11) . ?
Si02 C00P 1.817(5) . ?
Si02 C00U 1.770(14) . ?
Si02 C1 1.932(14) . ?
Si02 C6 1.814(14) . ?
Si02 C1A 1.767(10) . ?
Si02 C6A 1.909(12) . ?
Si02 C3 1.800(11) . ?
C003 C005 1.514(6) . ?
C003 C007 1.372(6) . ?
C003 C008 1.417(6) . ?
C004 C005 1.516(6) 3_767 ?
C004 C006 1.391(6) . ?
C004 C009 1.385(6) . ?
C005 C005 1.532(8) 3_767 ?
C005 C00D 1.560(6) . ?
C006 H006 0.9500 . ?
C006 C008 1.398(6) . ?
C007 H007 0.9500 . ?
C007 C00B 1.402(7) 3_767 ?
C008 C00J 1.443(6) . ?
C009 H009 0.9500 . ?
C009 C00B 1.397(6) . ?
C00A C00A 1.532(9) 3_665 ?
C00A C00E 1.510(7) 3_665 ?
C00A C00F 1.516(6) . ?
C00A C00K 1.561(6) . ?
C00B C00L 1.540(6) . ?
C00C C00F 1.412(7) . ?
C00C C00H 1.392(7) . ?
C00C C00N 1.442(6) . ?
C00D H00A 0.9800 . ?
C00D H00B 0.9800 . ?
C00D H00C 0.9800 . ?
C00E C00H 1.399(6) . ?
C00E C00I 1.384(7) . ?
C00F C00G 1.392(7) . ?
C00G H00S 0.9500 . ?
C00G C00M 1.395(7) . ?
C00H H00T 0.9500 . ?
C00I H00U 0.9500 . ?
C00I C00M 1.397(7) 3_665 ?
C00J C00O 1.203(7) . ?
C00K H00V 0.9800 . ?
C00K H00W 0.9800 . ?
C00K H00X 0.9800 . ?
C00L C00T 1.485(9) . ?
C00L C00X 1.575(10) . ?
C00L C00Y 1.578(9) . ?
C00L C00Z 1.490(10) . ?
C00L C010 1.514(10) . ?
C00L C011 1.539(10) . ?
C00M C00Q 1.526(8) . ?
C00N C00P 1.207(7) . ?
C00Q C00R 1.485(9) . ?
C00Q C00S 1.507(9) . ?
C00Q C00W 1.648(10) . ?
C00Q C9 1.609(13) . ?
C00Q C10 1.464(12) . ?
C00Q C11 1.497(13) . ?
C00R H00Y 0.9800 . ?
C00R H 0.9800 . ?
C00R HA 0.9800 . ?
C00S H00Z 0.9800 . ?
C00S HB 0.9800 . ?
C00S HC 0.9800 . ?
C00T H00D 0.9800 . ?
C00T H00E 0.9800 . ?
C00T H00F 0.9800 . ?
C00U H00 0.9800 . ?
C00U HD 0.9800 . ?
C00U HE 0.9800 . ?
C00V H00G 0.9800 . ?
C00V H00H 0.9800 . ?
C00V H00I 0.9800 . ?
C00W H1 0.9800 . ?
C00W HF 0.9800 . ?
C00W HG 0.9800 . ?
C00X H00J 0.9800 . ?
C00X H00K 0.9800 . ?
C00X H00L 0.9800 . ?
C00Y H00M 0.9800 . ?
C00Y H00N 0.9800 . ?
C00Y H00O 0.9800 . ?
C00Z H00P 0.9800 . ?
C00Z H00Q 0.9800 . ?
C00Z H00R 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?

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
C00O Si01 C00V 106.3(6) . . ?
C00O Si01 C5 106.0(5) . . ?
C00O Si01 C2 106.3(4) . . ?
C00V Si01 C5 105.4(7) . . ?
C4 Si01 C00O 112.4(6) . . ?
C4 Si01 C00V 114.9(8) . . ?
C4 Si01 C5 111.1(9) . . ?
C5A Si01 C00O 112.3(5) . . ?
C5A Si01 C2 107.2(6) . . ?
C5A Si01 C4A 117.4(7) . . ?
C4A Si01 C00O 107.8(4) . . ?
C4A Si01 C2 105.0(6) . . ?
C00P Si02 C1 94.5(6) . . ?
C00P Si02 C6A 99.9(4) . . ?
C00U Si02 C00P 119.6(8) . . ?
C00U Si02 C1 106.2(8) . . ?
C00U Si02 C6 115.1(8) . . ?
C6 Si02 C00P 113.4(7) . . ?
C6 Si02 C1 104.1(7) . . ?
C1A Si02 C00P 115.6(5) . . ?
C1A Si02 C6A 107.6(8) . . ?
C1A Si02 C3 116.2(6) . . ?
C3 Si02 C00P 110.4(5) . . ?
C3 Si02 C6A 105.1(6) . . ?
C007 C003 C005 118.7(4) . . ?
C007 C003 C008 124.2(4) . . ?
C008 C003 C005 116.7(4) . . ?
C006 C004 C005 116.8(4) . 3_767 ?
C009 C004 C005 118.6(4) . 3_767 ?
C009 C004 C006 124.1(4) . . ?
C003 C005 C004 113.3(4) . 3_767 ?
C003 C005 C005 110.3(4) . 3_767 ?
C003 C005 C00D 106.1(3) . . ?
C004 C005 C005 109.7(4) 3_767 3_767 ?
C004 C005 C00D 106.2(3) 3_767 . ?
C005 C005 C00D 111.2(4) 3_767 . ?
C004 C006 H006 118.6 . . ?
C004 C006 C008 122.7(4) . . ?
C008 C006 H006 118.6 . . ?
C003 C007 H007 118.5 . . ?
C003 C007 C00B 123.0(4) . 3_767 ?
C00B C007 H007 118.5 3_767 . ?
C003 C008 C00J 119.7(4) . . ?
C006 C008 C003 120.8(4) . . ?
C006 C008 C00J 119.5(4) . . ?
C004 C009 H009 118.7 . . ?
C004 C009 C00B 122.5(4) . . ?
C00B C009 H009 118.7 . . ?
C00A C00A C00K 110.9(5) 3_665 . ?
C00E C00A C00A 110.1(4) 3_665 3_665 ?
C00E C00A C00F 113.8(4) 3_665 . ?
C00E C00A C00K 106.2(4) 3_665 . ?
C00F C00A C00A 110.0(4) . 3_665 ?
C00F C00A C00K 105.7(3) . . ?
C007 C00B C00L 120.1(4) 3_767 . ?
C009 C00B C007 119.2(4) . 3_767 ?
C009 C00B C00L 120.7(4) . . ?
C00F C00C C00N 119.0(4) . . ?
C00H C00C C00F 121.1(4) . . ?
C00H C00C C00N 119.8(5) . . ?
C005 C00D H00A 109.5 . . ?
C005 C00D H00B 109.5 . . ?
C005 C00D H00C 109.5 . . ?
H00A C00D H00B 109.5 . . ?
H00A C00D H00C 109.5 . . ?
H00B C00D H00C 109.5 . . ?
C00H C00E C00A 117.1(4) . 3_665 ?
C00I C00E C00A 118.9(4) . 3_665 ?
C00I C00E C00H 123.6(5) . . ?
C00C C00F C00A 117.1(4) . . ?
C00G C00F C00A 117.7(4) . . ?
C00G C00F C00C 124.9(4) . . ?
C00F C00G H00S 118.4 . . ?
C00F C00G C00M 123.2(4) . . ?
C00M C00G H00S 118.4 . . ?
C00C C00H C00E 122.3(5) . . ?
C00C C00H H00T 118.9 . . ?
C00E C00H H00T 118.9 . . ?
C00E C00I H00U 118.8 . . ?
C00E C00I C00M 122.5(5) . 3_665 ?
C00M C00I H00U 118.8 3_665 . ?
C00O C00J C008 179.6(6) . . ?
C00A C00K H00V 109.5 . . ?
C00A C00K H00W 109.5 . . ?
C00A C00K H00X 109.5 . . ?
H00V C00K H00W 109.5 . . ?
H00V C00K H00X 109.5 . . ?
H00W C00K H00X 109.5 . . ?
C00B C00L C00X 106.9(5) . . ?
C00B C00L C00Y 106.3(5) . . ?
C00T C00L C00B 108.1(5) . . ?
C00T C00L C00Y 110.0(7) . . ?
C00T C00L C010 113.3(7) . . ?
C00Z C00L C00B 111.2(5) . . ?
C00Z C00L C00X 107.5(7) . . ?
C00Z C00L C011 112.8(7) . . ?
C010 C00L C00B 112.4(5) . . ?
C010 C00L C00Y 106.5(7) . . ?
C011 C00L C00B 114.5(5) . . ?
C011 C00L C00X 103.2(7) . . ?
C00G C00M C00I 119.2(5) . 3_665 ?
C00G C00M C00Q 121.1(5) . . ?
C00I C00M C00Q 119.7(5) 3_665 . ?
C00P C00N C00C 178.0(6) . . ?
C00J C00O Si01 179.3(6) . . ?
C00N C00P Si02 178.2(5) . . ?
C00M C00Q C00W 106.4(5) . . ?
C00M C00Q C9 100.6(7) . . ?
C00R C00Q C00M 115.1(6) . . ?
C00R C00Q C00S 112.8(6) . . ?
C00R C00Q C00W 103.9(6) . . ?
C00S C00Q C00M 116.4(6) . . ?
C00S C00Q C00W 99.9(6) . . ?
C10 C00Q C00M 110.0(8) . . ?
C10 C00Q C9 110.5(9) . . ?
C10 C00Q C11 120.3(10) . . ?
C11 C00Q C00M 114.1(8) . . ?
C11 C00Q C9 98.8(11) . . ?
C00Q C00R H00Y 109.5 . . ?
C00Q C00R H 109.5 . . ?
C00Q C00R HA 109.5 . . ?
H00Y C00R H 109.5 . . ?
H00Y C00R HA 109.5 . . ?
H C00R HA 109.5 . . ?
C00Q C00S H00Z 109.5 . . ?
C00Q C00S HB 109.5 . . ?
C00Q C00S HC 109.5 . . ?
H00Z C00S HB 109.5 . . ?
H00Z C00S HC 109.5 . . ?
HB C00S HC 109.5 . . ?
C00L C00T H00D 109.5 . . ?
C00L C00T H00E 109.5 . . ?
C00L C00T H00F 109.5 . . ?
H00D C00T H00E 109.5 . . ?
H00D C00T H00F 109.5 . . ?
H00E C00T H00F 109.5 . . ?
Si02 C00U H00 109.5 . . ?
Si02 C00U HD 109.5 . . ?
Si02 C00U HE 109.5 . . ?
H00 C00U HD 109.5 . . ?
H00 C00U HE 109.5 . . ?
HD C00U HE 109.5 . . ?
Si01 C00V H00G 109.5 . . ?
Si01 C00V H00H 109.5 . . ?
Si01 C00V H00I 109.5 . . ?
H00G C00V H00H 109.5 . . ?
H00G C00V H00I 109.5 . . ?
H00H C00V H00I 109.5 . . ?
C00Q C00W H1 109.5 . . ?
C00Q C00W HF 109.5 . . ?
C00Q C00W HG 109.5 . . ?
H1 C00W HF 109.5 . . ?
H1 C00W HG 109.5 . . ?
HF C00W HG 109.5 . . ?
C00L C00X H00J 109.5 . . ?
C00L C00X H00K 109.5 . . ?
C00L C00X H00L 109.5 . . ?
H00J C00X H00K 109.5 . . ?
H00J C00X H00L 109.5 . . ?
H00K C00X H00L 109.5 . . ?
C00L C00Y H00M 109.5 . . ?
C00L C00Y H00N 109.5 . . ?
C00L C00Y H00O 109.5 . . ?
H00M C00Y H00N 109.5 . . ?
H00M C00Y H00O 109.5 . . ?
H00N C00Y H00O 109.5 . . ?
C00L C00Z H00P 109.5 . . ?
C00L C00Z H00Q 109.5 . . ?
C00L C00Z H00R 109.5 . . ?
H00P C00Z H00Q 109.5 . . ?
H00P C00Z H00R 109.5 . . ?
H00Q C00Z H00R 109.5 . . ?
C00L C010 H01A 109.5 . . ?
C00L C010 H01B 109.5 . . ?
C00L C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00L C011 H01D 109.5 . . ?
C00L C011 H01E 109.5 . . ?
C00L C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
Si02 C1 H1A 109.5 . . ?
Si02 C1 H1B 109.5 . . ?
Si02 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si02 C6 H6A 109.5 . . ?
Si02 C6 H6B 109.5 . . ?
Si02 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si01 C4 H4A 109.5 . . ?
Si01 C4 H4B 109.5 . . ?
Si01 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si01 C5 H5A 109.5 . . ?
Si01 C5 H5B 109.5 . . ?
Si01 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C00Q C9 H9A 109.5 . . ?
C00Q C9 H9B 109.5 . . ?
C00Q C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C00Q C10 H10A 109.5 . . ?
C00Q C10 H10B 109.5 . . ?
C00Q C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C00Q C11 H11A 109.5 . . ?
C00Q C11 H11B 109.5 . . ?
C00Q C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si01 C2 H2A 109.5 . . ?
Si01 C2 H2B 109.5 . . ?
Si01 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si01 C5A H5AA 109.5 . . ?
Si01 C5A H5AB 109.5 . . ?
Si01 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
Si01 C4A H4AA 109.5 . . ?
Si01 C4A H4AB 109.5 . . ?
Si01 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
Si02 C1A H1AA 109.5 . . ?
Si02 C1A H1AB 109.5 . . ?
Si02 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
Si02 C6A H6AA 109.5 . . ?
Si02 C6A H6AB 109.5 . . ?
Si02 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
Si02 C3 H3A 109.5 . . ?
Si02 C3 H3B 109.5 . . ?
Si02 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 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
C004 C006 C008 C003 8.4(6) . . . . ?
C004 C006 C008 C00J -174.2(4) . . . . ?
C004 C009 C00B C007 -4.5(7) . . . 3_767 ?
C004 C009 C00B C00L 177.0(4) . . . . ?
C005 C003 C007 C00B -10.4(7) . . . 3_767 ?
C005 C003 C008 C006 8.6(6) . . . . ?
C005 C003 C008 C00J -168.9(4) . . . . ?
C005 C004 C006 C008 9.1(6) 3_767 . . . ?
C005 C004 C009 C00B -10.4(6) 3_767 . . . ?
C006 C004 C009 C00B 178.0(4) . . . . ?
C007 C003 C005 C004 23.6(5) . . . 3_767 ?
C007 C003 C005 C005 146.9(5) . . . 3_767 ?
C007 C003 C005 C00D -92.6(5) . . . . ?
C007 C003 C008 C006 -178.9(4) . . . . ?
C007 C003 C008 C00J 3.6(7) . . . . ?
C007 C00B C00L C00T 56.7(7) 3_767 . . . ?
C007 C00B C00L C00X 124.7(6) 3_767 . . . ?
C007 C00B C00L C00Y -61.4(7) 3_767 . . . ?
C007 C00B C00L C00Z -118.3(7) 3_767 . . . ?
C007 C00B C00L C010 -177.5(6) 3_767 . . . ?
C007 C00B C00L C011 11.1(7) 3_767 . . . ?
C008 C003 C005 C004 -163.5(4) . . . 3_767 ?
C008 C003 C005 C005 -40.2(6) . . . 3_767 ?
C008 C003 C005 C00D 80.3(4) . . . . ?
C008 C003 C007 C00B 177.2(4) . . . 3_767 ?
C009 C004 C006 C008 -179.2(4) . . . . ?
C009 C00B C00L C00T -124.8(7) . . . . ?
C009 C00B C00L C00X -56.8(7) . . . . ?
C009 C00B C00L C00Y 117.1(6) . . . . ?
C009 C00B C00L C00Z 60.2(8) . . . . ?
C009 C00B C00L C010 0.9(7) . . . . ?
C009 C00B C00L C011 -170.5(6) . . . . ?
C00A C00A C00F C00C 39.9(6) 3_665 . . . ?
C00A C00A C00F C00G -147.3(5) 3_665 . . . ?
C00A C00E C00H C00C -8.6(6) 3_665 . . . ?
C00A C00E C00I C00M 9.2(7) 3_665 . . 3_665 ?
C00A C00F C00G C00M 9.6(7) . . . . ?
C00C C00F C00G C00M -178.1(5) . . . . ?
C00E C00A C00F C00C 163.9(4) 3_665 . . . ?
C00E C00A C00F C00G -23.2(6) 3_665 . . . ?
C00F C00C C00H C00E -8.4(7) . . . . ?
C00F C00G C00M C00I 5.8(7) . . . 3_665 ?
C00F C00G C00M C00Q -175.6(5) . . . . ?
C00G C00M C00Q C00R -127.0(7) . . . . ?
C00G C00M C00Q C00S 8.2(8) . . . . ?
C00G C00M C00Q C00W 118.5(6) . . . . ?
C00G C00M C00Q C9 -61.5(8) . . . . ?
C00G C00M C00Q C10 55.0(10) . . . . ?
C00G C00M C00Q C11 -166.2(10) . . . . ?
C00H C00C C00F C00A -8.7(6) . . . . ?
C00H C00C C00F C00G 179.0(4) . . . . ?
C00H C00E C00I C00M -178.4(5) . . . 3_665 ?
C00I C00E C00H C00C 178.9(4) . . . . ?
C00I C00M C00Q C00R 51.5(9) 3_665 . . . ?
C00I C00M C00Q C00S -173.2(6) 3_665 . . . ?
C00I C00M C00Q C00W -63.0(6) 3_665 . . . ?
C00I C00M C00Q C9 117.1(8) 3_665 . . . ?
C00I C00M C00Q C10 -126.4(9) 3_665 . . . ?
C00I C00M C00Q C11 12.3(12) 3_665 . . . ?
C00K C00A C00F C00C -79.9(5) . . . . ?
C00K C00A C00F C00G 92.9(5) . . . . ?
C00N C00C C00F C00A 168.7(4) . . . . ?
C00N C00C C00F C00G -3.6(7) . . . . ?
C00N C00C C00H C00E 174.2(4) . . . . ?

_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 2.237
_oxdiff_exptl_absorpt_empirical_full_min 0.420
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9771(19)
2 0.0229(19)

####################################################################### 
# 
# 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_gk602
_database_code_depnum_ccdc_archive 'CCDC 2278110'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2023-06-30 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;
_audit_creation_date             2023-06-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H69 Br P2 Ru'
_chemical_formula_sum            'C64 H69 Br P2 Ru'
_chemical_formula_weight         1081.11
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64 H69 Br1 P2 Ru1'
_chemical_oxdiff_usercomment     'Angus 4th atttempt '
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'
Br Br -0.6763 1.2805 '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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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                   31.4242(14)
_cell_length_b                   19.2612(9)
_cell_length_c                   8.9346(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5407.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6837
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.6690
_cell_measurement_theta_min      2.7770
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.776
_exptl_absorpt_coefficient_mu    4.058
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -11 -3 0.0244
12 -10 0 0.0169
-16 -7 1 0.0038
3 1 6 0.0319
-3 11 3 0.0214
-13 -10 0 0.0059
-7 -12 1 0.0068
-18 5 0 0.0110
17 7 -1 0.0056
18 -3 2 0.0177
-19 -4 0 0.0059
-6 2 -5 0.0338

_exptl_crystal_size_max          0.066
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.024
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
0.9623 -11.0513 -2.7061 -0.9235 0.0734 0.3764
11.7562 -10.2247 0.0298 -0.8529 -0.5220 -0.0089
-16.4332 -7.1090 0.9905 -0.0079 -0.0042 1.0000
2.9296 1.3513 5.6976 0.5220 -0.8529 -0.0092
-2.9693 10.6467 2.9267 0.9593 -0.0758 -0.2721
-12.6006 -9.8083 0.4183 -0.2988 -0.0723 0.9516
-7.4913 -11.5003 0.8566 -0.4662 -0.2861 0.8372
-18.3844 5.3166 0.4722 0.7356 0.4498 0.5065
16.6456 6.9262 -0.9813 -0.0066 -0.0065 -1.0000
18.0391 -2.7920 2.3665 -0.3272 -0.7876 -0.5222
-19.2244 -4.1717 -0.1567 0.1252 0.2998 0.9457
-6.0793 2.0186 -5.4483 -0.2329 0.9724 -0.0090

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1562
_diffrn_reflns_av_unetI/netI     0.1098
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            46934
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        66.588
_diffrn_reflns_theta_max         66.587
_diffrn_reflns_theta_min         2.691
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -43.00   0.50   10.00    --  -45.98-174.00 -63.00  148
  2  ω   -119.00 -37.00   0.50   10.00    --  -45.98 174.00 -53.00  164
  3  ω    -87.00  -5.00   0.50   10.00    --  -45.98 114.00 166.00  164
  4  ω      5.00  88.00   0.50   10.00    --   45.98-114.00  76.00  166
  5  ω     37.00 119.00   0.50   10.00    --   45.98-174.00 -63.00  164
  6  ω     43.00 118.00   0.50   10.00    --   45.98 174.00 -53.00  150
  7  ω   -144.00 -94.00   0.50   80.00    -- -102.37-174.00 -63.00  100
  8  ω   -107.00 -62.00   0.50   80.00    -- -102.37 114.00 166.00   90
  9  ω   -147.00 -81.00   0.50   80.00    -- -102.37-114.00  76.00  132
 10  ω   -116.00 -91.00   0.50   80.00    -- -102.37 174.00 -53.00   50
 11  ω    114.00 140.00   0.50   80.00    --  102.37 114.00 166.00   52
 12  ω     52.00 109.00   0.50   80.00    --  102.37-114.00  76.00  114
 13  ω   -118.00 -75.00   0.50   10.00    --  -45.98-125.00-180.00   86
 14  ω    -25.00  30.00   0.50   10.00    --  -45.98  19.00  30.00  110
 15  ω   -118.00 -81.00   0.50   10.00    --  -45.98-125.00 150.00   74
 16  ω     75.00 103.00   0.50   10.00    --   45.98 125.00  30.00   56
 17  ω    -27.00  22.00   0.50   10.00    --   45.98 -19.00 150.00   98
 18  ω   -100.00 -32.00   0.50   80.00    -- -102.37  77.00-180.00  136
 19  ω    -73.00 -31.00   0.50   80.00    -- -102.37  61.00 120.00   84
 20  ω    -73.00 -45.00   0.50   80.00    -- -102.37  61.00   0.00   56
 21  ω   -106.00 -33.00   0.50   80.00    -- -102.37  77.00 150.00  146
 22  ω   -176.00 -91.00   0.50   80.00    -- -102.37 -30.00 -90.00  170
 23  ω    -63.00 -37.00   0.50   80.00    -- -102.37  61.00 150.00   52
 24  ω   -171.00 -97.00   0.50   80.00    -- -102.37 -15.00 -30.00  148
 25  ω    -73.00 -48.00   0.50   80.00    -- -102.37  61.00 -60.00   50
 26  ω     35.00  64.00   0.50   80.00    --  102.37 -61.00-150.00   58
 27  ω     31.00  68.00   0.50   80.00    --  102.37 -61.00   0.00   74
;
_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      -0.0203175000
_diffrn_orient_matrix_UB_12      0.0603079000
_diffrn_orient_matrix_UB_13      0.0877698000
_diffrn_orient_matrix_UB_21      -0.0203235000
_diffrn_orient_matrix_UB_22      0.0272647000
_diffrn_orient_matrix_UB_23      -0.1457067000
_diffrn_orient_matrix_UB_31      -0.0397300000
_diffrn_orient_matrix_UB_32      -0.0447222000
_diffrn_orient_matrix_UB_33      0.0294212000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    0.850
_reflns_Friedel_fraction_max     0.850
_reflns_number_gt                6320
_reflns_number_total             8865
_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 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.706
_refine_diff_density_min         -1.672
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 
;
 Flack x determined using 1652 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         8865
_refine_ls_number_restraints     296
_refine_ls_R_factor_all          0.1506
_refine_ls_R_factor_gt           0.1109
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+56.8036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.2048
_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
 Br00-C01G \\sim Br01-C01K
 with sigma of 0.02
 C1-C01{ \\sim C01Z-C01O \\sim C3A-C2 \\sim C3-C01R
 with sigma of 0.02
 C1-C01C \\sim C01R-C01C \\sim C1-C00L \\sim C01R-C00L \\sim C2-C00G \\sim
C01O-C00G \\sim C01O-C00I ~
 C2-C00I
 with sigma of 0.02
 C4-C01Q \\sim C01Y-C01Q \\sim C01W-C01Q \\sim C01V-C01Q \\sim C5-C01Q \\sim
C01U-C01Q
 with sigma of 0.02
 C01W-C5 \\sim C5-C4
 with sigma of 0.02
 C4-C01W \\sim C01W-C5
 with sigma of 0.02
 C01Y-C01U \\sim C01U-C01V
 with sigma of 0.02
 C01U-C01V \\sim C01V-C01Y
 with sigma of 0.02
 C01V-C01Y \\sim C01Y-C01U
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Br01) = Uanis(Br00)
Uanis(C01O) = Uanis(C2) = Uanis(C1) = Uanis(C01R)
Uanis(C01{) = Uanis(C01Z) = Uanis(C3) = Uanis(C3A)
Uanis(C01D) = Uanis(C010) = Uanis(C00Z) = Uanis(C017) = Uanis(C019)
Uanis(C01B) = Uanis(C00V) = Uanis(C00S) = Uanis(C01X) = Uanis(C00T)
Uanis(P003) = Uanis(C00P) = Uanis(P002) = Uanis(C00Y)
Uanis(C01Q) = Uanis(C01H)
Uanis(C01W) = Uanis(C01V)
Uanis(C5) = Uanis(C01U)
Uanis(C01Y) = Uanis(C4)
Uanis(C01Y) = Uanis(C4) = Uanis(C01U) = Uanis(C5) = Uanis(C01V) = Uanis(C01W)
Uanis(C01Q) = Uanis(C01Y) = Uanis(C4) = Uanis(C01W) = Uanis(C01V) = Uanis(C01U)
= Uanis(C5)
4. Rigid body (RIGU) restrains
 C008, C014, C00W, C00Q, C01P, C00R
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C01L, C01E, C01F, C012, C00X, C00U
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00M, C015, C01I, C01N, C018, C00J
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00A, C005, C00N, C00K, C00C, C007
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P003, C00Y, C00P, P002
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00G, C006, C00H, C00E, C00I, C00O, C009, C00L, C01C, C011, C01J, C00D, C01K,
 C01G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Br01)=Sof(H01I)=1-FVAR(1)
 Sof(Br00)=Sof(H01K)=FVAR(1)
 Sof(C1)=Sof(C2)=1-FVAR(2)
 Sof(C01O)=Sof(C01R)=FVAR(2)
 Sof(C01{)=Sof(H2)=Sof(HG)=Sof(HH)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-
 FVAR(3)
 Sof(C01Z)=Sof(H1)=Sof(HE)=Sof(HF)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(3)
 Sof(C01W)=Sof(H3)=Sof(HI)=Sof(HJ)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=1-FVAR(4)
 Sof(C01U)=Sof(H01U)=Sof(H01V)=Sof(H01W)=Sof(C01V)=Sof(H01X)=Sof(H01Y)=Sof(H)=
 Sof(C01Y)=Sof(H01)=Sof(HC)=Sof(HD)=FVAR(4)
6.a Secondary CH2 refined with riding coordinates:
 C00P(H00A,H00B), C00Y(H00U,H00V)
6.b Aromatic/amide H refined with riding coordinates:
 C005(H005), C006(H006), C007(H007), C00C(H00C), C00D(H00D), C00E(H00E),
 C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R),
 C00W(H00W), C00X(H00X), C011(H011), C012(H012), C014(H014), C015(H015),
 C018(H018), C01E(H01G), C01F(H01H), C01G(H01I), C01I(H01J), C01K(H01K),
 C01L(H01L), C01N(H01P), C01P(H01Q)
6.c Idealised Me refined as rotating group:
 C00S(H00F,H00G,H00H), C00T(H00I,H00J,H00L), C00V(H00P,H00S,H00T), C016(H01A,
 H01B,H01C), C01B(H01D,H01E,H01F), C01M(H01M,H01N,H01O), C01S(H01R,H01S,H01T),
 C01U(H01U,H01V,H01W), C01V(H01X,H01Y,H), C01X(H01Z,HA,HB), C01Y(H01,HC,HD),
 C01Z(H1,HE,HF), C3(H3A,H3B,H3C), C01{(H2,HG,HH), C3A(H3AA,H3AB,H3AC), C01W(H3,
 HI,HJ), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ru01 Ru 0.28658(4) 0.77722(6) 0.74133(17) 0.0335(3) Uani 1 1 d . . . . .
P002 P 0.26790(18) 0.8499(3) 0.5490(6) 0.0382(8) Uani 1 1 d . . . . .
P003 P 0.27643(16) 0.6942(2) 0.5670(6) 0.0382(8) Uani 1 1 d . . . . .
Br00 Br 0.59715(15) 0.7313(4) 0.0653(8) 0.169(3) Uani 0.786(6) 1 d D . P A 1
C005 C 0.2997(6) 0.9555(9) 0.363(2) 0.043(4) Uani 1 1 d . . . . .
H005 H 0.276579 0.943392 0.299364 0.051 Uiso 1 1 calc R U . . .
C006 C 0.4500(7) 0.8814(13) 0.161(2) 0.058(6) Uani 1 1 d . . . . .
H006 H 0.428042 0.915241 0.158222 0.069 Uiso 1 1 calc R U . . .
C007 C 0.3387(5) 0.9376(8) 0.589(2) 0.037(4) Uani 1 1 d . . . . .
H007 H 0.343128 0.913195 0.679892 0.045 Uiso 1 1 calc R U . . .
C008 C 0.2229(7) 0.6603(10) 0.538(2) 0.046(5) Uani 1 1 d . . . . .
C009 C 0.4169(6) 0.7777(13) 0.498(2) 0.055(5) Uani 1 1 d . . . . .
C00A C 0.3060(6) 0.9190(8) 0.496(2) 0.035(4) Uani 1 1 d . . . . .
C00B C 0.3457(6) 0.7746(10) 0.651(2) 0.045(5) Uani 1 1 d . . . . .
C00C C 0.3654(7) 0.9925(9) 0.550(3) 0.055(5) Uani 1 1 d . . . . .
H00C H 0.387960 1.005714 0.614408 0.066 Uiso 1 1 calc R U . . .
C00D C 0.4520(8) 0.6821(13) 0.631(3) 0.062(6) Uani 1 1 d . . . . .
H00D H 0.430243 0.681945 0.704861 0.075 Uiso 1 1 calc R U . . .
C00E C 0.5163(8) 0.8316(15) 0.064(4) 0.073(7) Uani 1 1 d . . . . .
H00E H 0.538629 0.832270 -0.007820 0.087 Uiso 1 1 calc R U . . .
C00F C 0.3796(6) 0.7768(10) 0.596(2) 0.044(5) Uani 1 1 d . . . . .
C00G C 0.4499(6) 0.8313(10) 0.277(2) 0.048(5) Uani 1 1 d D . . . .
C00H C 0.4810(7) 0.8826(13) 0.052(3) 0.062(6) Uani 1 1 d . . . . .
C00I C 0.5169(6) 0.7838(16) 0.176(3) 0.078(8) Uani 1 1 d D . . . .
C00J C 0.3073(7) 0.6166(10) 0.565(3) 0.053(5) Uani 1 1 d . . . . .
C00K C 0.3591(7) 1.0278(11) 0.416(3) 0.062(6) Uani 1 1 d . . . . .
H00K H 0.377271 1.065116 0.388348 0.074 Uiso 1 1 calc R U . . .
C00L C 0.4505(6) 0.7311(13) 0.516(2) 0.062(6) Uani 1 1 d D . . . .
C00M C 0.2972(8) 0.5589(10) 0.659(3) 0.067(6) Uani 1 1 d . . . . .
H00M H 0.271688 0.562034 0.715887 0.081 Uiso 1 1 calc R U . . .
C00N C 0.3262(7) 1.0083(11) 0.322(3) 0.062(6) Uani 1 1 d . . . . .
H00N H 0.322007 1.031661 0.230033 0.075 Uiso 1 1 calc R U . . .
C00O C 0.4177(7) 0.8290(13) 0.386(2) 0.055(5) Uani 1 1 d . . . . .
H00O H 0.395879 0.863031 0.384194 0.066 Uiso 1 1 calc R U . . .
C00P C 0.2606(6) 0.7992(9) 0.374(2) 0.0382(8) Uani 1 1 d . . . . .
H00A H 0.230053 0.787861 0.361581 0.046 Uiso 1 1 calc R U . . .
H00B H 0.269692 0.827418 0.287547 0.046 Uiso 1 1 calc R U . . .
C00Q C 0.1400(8) 0.6193(12) 0.467(3) 0.079(7) Uani 1 1 d . . . . .
H00Q H 0.111649 0.607467 0.440106 0.095 Uiso 1 1 calc R U . . .
C00R C 0.1881(6) 0.6879(10) 0.609(3) 0.054(5) Uani 1 1 d . . . . .
H00R H 0.192298 0.723028 0.682160 0.065 Uiso 1 1 calc R U . . .
C00S C 0.3537(8) 0.8429(13) 0.996(2) 0.073(3) Uani 1 1 d . . . . .
H00F H 0.376631 0.813452 0.957828 0.110 Uiso 1 1 calc R U . . .
H00G H 0.357308 0.849280 1.104451 0.110 Uiso 1 1 calc R U . . .
H00H H 0.354630 0.888199 0.946480 0.110 Uiso 1 1 calc R U . . .
C00T C 0.2668(9) 0.9194(13) 0.951(2) 0.073(3) Uani 1 1 d . . . . .
H00I H 0.290889 0.944338 0.906868 0.110 Uiso 1 1 calc R U . . .
H00J H 0.264417 0.931815 1.057484 0.110 Uiso 1 1 calc R U . . .
H00L H 0.240560 0.932145 0.899238 0.110 Uiso 1 1 calc R U . . .
C00U C 0.2202(6) 0.8995(10) 0.564(2) 0.048(5) Uani 1 1 d . . . . .
C00V C 0.3382(8) 0.6828(13) 0.989(3) 0.073(3) Uani 1 1 d . . . . .
H00P H 0.330004 0.638047 0.945707 0.110 Uiso 1 1 calc R U . . .
H00S H 0.342574 0.677257 1.097308 0.110 Uiso 1 1 calc R U . . .
H00T H 0.364602 0.699000 0.942766 0.110 Uiso 1 1 calc R U . . .
C00W C 0.1737(8) 0.5891(12) 0.394(3) 0.079(8) Uani 1 1 d . . . . .
H00W H 0.168162 0.554880 0.320094 0.095 Uiso 1 1 calc R U . . .
C00X C 0.2198(7) 0.9690(10) 0.618(2) 0.054(5) Uani 1 1 d . . . . .
H00X H 0.245959 0.992024 0.636510 0.065 Uiso 1 1 calc R U . . .
C00Y C 0.2859(6) 0.7339(8) 0.3803(18) 0.0382(8) Uani 1 1 d . . . . .
H00U H 0.316560 0.744192 0.366877 0.046 Uiso 1 1 calc R U . . .
H00V H 0.276814 0.701815 0.299928 0.046 Uiso 1 1 calc R U . . .
C00Z C 0.3126(6) 0.8098(10) 0.967(2) 0.041(2) Uani 1 1 d . . . . .
C010 C 0.3028(6) 0.7360(9) 0.962(2) 0.041(2) Uani 1 1 d . . . . .
C011 C 0.5174(8) 0.6346(17) 0.530(3) 0.084(8) Uani 1 1 d . . . . .
H011 H 0.539516 0.601002 0.536319 0.101 Uiso 1 1 calc R U . . .
C012 C 0.1815(8) 1.0040(15) 0.642(3) 0.078(7) Uani 1 1 d . . . . .
H012 H 0.182321 1.051479 0.671248 0.094 Uiso 1 1 calc R U . . .
Br01 Br 0.6017(6) 0.6429(14) 0.301(3) 0.169(3) Uani 0.214(6) 1 d D . P A 2
C014 C 0.2164(8) 0.6071(10) 0.426(3) 0.059(5) Uani 1 1 d . . . . .
H014 H 0.239540 0.585450 0.376204 0.071 Uiso 1 1 calc R U . . .
C015 C 0.3204(8) 0.5005(11) 0.675(4) 0.091(10) Uani 1 1 d . . . . .
H015 H 0.310745 0.463469 0.736130 0.109 Uiso 1 1 calc R U . . .
C016 C 0.4487(10) 0.9904(16) -0.058(4) 0.110(11) Uani 1 1 d . . . . .
H01A H 0.447290 1.018712 -0.149192 0.165 Uiso 1 1 calc R U . . .
H01B H 0.457556 1.019494 0.026239 0.165 Uiso 1 1 calc R U . . .
H01C H 0.420656 0.970447 -0.037473 0.165 Uiso 1 1 calc R U . . .
C017 C 0.2739(7) 0.8434(11) 0.938(2) 0.041(2) Uani 1 1 d . . . . .
C018 C 0.3478(8) 0.6132(13) 0.501(3) 0.074(7) Uani 1 1 d . . . . .
H018 H 0.359403 0.652757 0.452542 0.089 Uiso 1 1 calc R U . . .
C019 C 0.2406(6) 0.7919(9) 0.934(2) 0.041(2) Uani 1 1 d . . . . .
C01B C 0.2384(9) 0.6592(14) 0.970(3) 0.073(3) Uani 1 1 d . . . . .
H01D H 0.212242 0.660161 0.910138 0.110 Uiso 1 1 calc R U . . .
H01E H 0.231170 0.651196 1.075297 0.110 Uiso 1 1 calc R U . . .
H01F H 0.256898 0.621822 0.934286 0.110 Uiso 1 1 calc R U . . .
C01C C 0.5180(8) 0.6802(15) 0.421(3) 0.082(8) Uani 1 1 d D . . . .
C01D C 0.2613(6) 0.7283(10) 0.955(2) 0.041(2) Uani 1 1 d . . . . .
C01E C 0.1427(8) 0.9036(16) 0.576(4) 0.092(9) Uani 1 1 d . . . . .
H01G H 0.116382 0.880042 0.562038 0.111 Uiso 1 1 calc R U . . .
C01F C 0.1426(9) 0.9719(16) 0.626(4) 0.102(10) Uani 1 1 d . . . . .
H01H H 0.116786 0.995376 0.649045 0.122 Uiso 1 1 calc R U . . .
C01G C 0.5498(8) 0.7340(18) 0.189(3) 0.106(11) Uani 1 1 d D . . . .
H01I H 0.572735 0.734853 0.119425 0.127 Uiso 0.214(6) 1 calc R U P A 2
C01H C 0.4806(9) 0.9327(16) -0.080(3) 0.084(5) Uani 1 1 d . . . . .
C01I C 0.3587(9) 0.4961(14) 0.599(4) 0.093(9) Uani 1 1 d . . . . .
H01J H 0.375989 0.455801 0.607621 0.111 Uiso 1 1 calc R U . . .
C01J C 0.4844(8) 0.6342(15) 0.640(3) 0.074(7) Uani 1 1 d . . . . .
C01K C 0.5492(7) 0.6844(17) 0.300(3) 0.090(9) Uani 1 1 d D . . . .
H01K H 0.570892 0.650060 0.297524 0.108 Uiso 0.786(6) 1 calc R U P A 1
C01L C 0.1806(7) 0.8691(13) 0.545(3) 0.071(7) Uani 1 1 d . . . . .
H01L H 0.179303 0.822683 0.509662 0.085 Uiso 1 1 calc R U . . .
C01M C 0.4634(11) 0.8920(17) -0.216(3) 0.116(12) Uani 1 1 d . . . . .
H01M H 0.472837 0.914572 -0.308614 0.174 Uiso 1 1 calc R U . . .
H01N H 0.432215 0.891399 -0.212827 0.174 Uiso 1 1 calc R U . . .
H01O H 0.474180 0.844325 -0.213078 0.174 Uiso 1 1 calc R U . . .
C01N C 0.3715(9) 0.5512(13) 0.509(4) 0.087(8) Uani 1 1 d . . . . .
H01P H 0.396871 0.547049 0.452312 0.104 Uiso 1 1 calc R U . . .
C01O C 0.4790(9) 0.7691(17) 0.274(4) 0.066(10) Uani 0.66(5) 1 d D . P B 1
C01P C 0.1474(7) 0.6668(11) 0.578(4) 0.072(7) Uani 1 1 d . . . . .
H01Q H 0.124275 0.685009 0.634161 0.086 Uiso 1 1 calc R U . . .
C01Q C 0.4879(6) 0.5867(12) 0.774(3) 0.084(5) Uani 1 1 d D . . . .
C01R C 0.4897(9) 0.7438(16) 0.420(4) 0.066(10) Uani 0.66(5) 1 d D . P B 1
C01S C 0.5233(9) 0.961(2) -0.109(5) 0.16(2) Uani 1 1 d . . . . .
H01R H 0.539972 0.927199 -0.166261 0.241 Uiso 1 1 calc R U . . .
H01S H 0.537596 0.970129 -0.013135 0.241 Uiso 1 1 calc R U . . .
H01T H 0.520903 1.004240 -0.165542 0.241 Uiso 1 1 calc R U . . .
C01U C 0.5082(16) 0.5173(17) 0.735(7) 0.084(5) Uani 0.58(5) 1 d D . P C 1
H01U H 0.489135 0.490977 0.669239 0.126 Uiso 0.58(5) 1 calc R U P C 1
H01V H 0.513175 0.490848 0.827144 0.126 Uiso 0.58(5) 1 calc R U P C 1
H01W H 0.535347 0.525221 0.683930 0.126 Uiso 0.58(5) 1 calc R U P C 1
C01V C 0.4463(11) 0.574(3) 0.855(6) 0.084(5) Uani 0.58(5) 1 d D . P C 1
H01X H 0.436469 0.617621 0.900230 0.126 Uiso 0.58(5) 1 calc R U P C 1
H01Y H 0.450686 0.539376 0.933833 0.126 Uiso 0.58(5) 1 calc R U P C 1
H H 0.424913 0.557198 0.784201 0.126 Uiso 0.58(5) 1 calc R U P C 1
C01X C 0.1939(8) 0.8087(13) 0.940(2) 0.073(3) Uani 1 1 d . . . . .
H01Z H 0.177508 0.769559 0.899868 0.110 Uiso 1 1 calc R U . . .
HA H 0.188212 0.850233 0.879416 0.110 Uiso 1 1 calc R U . . .
HB H 0.185501 0.817364 1.043644 0.110 Uiso 1 1 calc R U . . .
C01Y C 0.5184(13) 0.626(3) 0.877(5) 0.084(5) Uani 0.58(5) 1 d D . P C 1
H01 H 0.541821 0.645279 0.817465 0.126 Uiso 0.58(5) 1 calc R U P C 1
HC H 0.529957 0.593814 0.951748 0.126 Uiso 0.58(5) 1 calc R U P C 1
HD H 0.503129 0.663505 0.927102 0.126 Uiso 0.58(5) 1 calc R U P C 1
C01Z C 0.4537(13) 0.709(3) 0.189(5) 0.082(11) Uani 0.66(5) 1 d D . P B 1
H1 H 0.473825 0.673651 0.155158 0.123 Uiso 0.66(5) 1 calc R U P B 1
HE H 0.438803 0.728908 0.103014 0.123 Uiso 0.66(5) 1 calc R U P B 1
HF H 0.433038 0.688139 0.257762 0.123 Uiso 0.66(5) 1 calc R U P B 1
C3 C 0.5196(14) 0.802(3) 0.491(6) 0.082(11) Uani 0.66(5) 1 d D . P B 1
H3A H 0.541254 0.815626 0.418256 0.123 Uiso 0.66(5) 1 calc R U P B 1
H3B H 0.533577 0.783155 0.580901 0.123 Uiso 0.66(5) 1 calc R U P B 1
H3C H 0.502450 0.842311 0.518985 0.123 Uiso 0.66(5) 1 calc R U P B 1
C1 C 0.4761(13) 0.714(4) 0.378(4) 0.066(10) Uani 0.34(5) 1 d D . P B 2
C2 C 0.4897(14) 0.791(4) 0.315(4) 0.066(10) Uani 0.34(5) 1 d D . P B 2
C01{ C 0.451(3) 0.669(5) 0.256(12) 0.082(11) Uani 0.34(5) 1 d D . P B 2
H2 H 0.434263 0.699727 0.192127 0.123 Uiso 0.34(5) 1 calc R U P B 2
HG H 0.432253 0.635821 0.306374 0.123 Uiso 0.34(5) 1 calc R U P B 2
HH H 0.471629 0.643281 0.193928 0.123 Uiso 0.34(5) 1 calc R U P B 2
C3A C 0.508(3) 0.838(5) 0.448(11) 0.082(11) Uani 0.34(5) 1 d D . P B 2
H3AA H 0.485653 0.846184 0.522023 0.123 Uiso 0.34(5) 1 calc R U P B 2
H3AB H 0.517555 0.882780 0.406833 0.123 Uiso 0.34(5) 1 calc R U P B 2
H3AC H 0.532104 0.814494 0.495108 0.123 Uiso 0.34(5) 1 calc R U P B 2
C01W C 0.4507(16) 0.599(4) 0.880(7) 0.084(5) Uani 0.42(5) 1 d D . P C 2
H3 H 0.444455 0.648323 0.886519 0.126 Uiso 0.42(5) 1 calc R U P C 2
HI H 0.458127 0.581081 0.980099 0.126 Uiso 0.42(5) 1 calc R U P C 2
HJ H 0.425516 0.573833 0.843412 0.126 Uiso 0.42(5) 1 calc R U P C 2
C4 C 0.5287(13) 0.591(4) 0.864(7) 0.084(5) Uani 0.42(5) 1 d D . P C 2
H4A H 0.548699 0.555652 0.828556 0.126 Uiso 0.42(5) 1 calc R U P C 2
H4B H 0.522409 0.583556 0.969675 0.126 Uiso 0.42(5) 1 calc R U P C 2
H4C H 0.541411 0.637253 0.850444 0.126 Uiso 0.42(5) 1 calc R U P C 2
C5 C 0.484(2) 0.513(2) 0.713(8) 0.084(5) Uani 0.42(5) 1 d D . P C 2
H5A H 0.453800 0.502578 0.692023 0.126 Uiso 0.42(5) 1 calc R U P C 2
H5B H 0.494361 0.479745 0.788502 0.126 Uiso 0.42(5) 1 calc R U P C 2
H5C H 0.500489 0.507994 0.621441 0.126 Uiso 0.42(5) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 P002 2.293(6) . ?
Ru01 P003 2.256(5) . ?
Ru01 C00B 2.03(2) . ?
Ru01 C00Z 2.265(19) . ?
Ru01 C010 2.184(19) . ?
Ru01 C017 2.20(2) . ?
Ru01 C019 2.261(19) . ?
Ru01 C01D 2.272(19) . ?
P002 C00A 1.851(19) . ?
P002 C00P 1.854(18) . ?
P002 C00U 1.783(19) . ?
P003 C008 1.82(2) . ?
P003 C00J 1.78(2) . ?
P003 C00Y 1.859(17) . ?
Br00 C01G 1.85(2) . ?
C005 H005 0.9500 . ?
C005 C00A 1.40(2) . ?
C005 C00N 1.36(3) . ?
C006 H006 0.9500 . ?
C006 C00G 1.42(3) . ?
C006 C00H 1.38(3) . ?
C007 H007 0.9500 . ?
C007 C00A 1.37(3) . ?
C007 C00C 1.40(2) . ?
C008 C00R 1.37(3) . ?
C008 C014 1.45(3) . ?
C009 C00F 1.47(3) . ?
C009 C00L 1.40(3) . ?
C009 C00O 1.40(3) . ?
C00B C00F 1.17(2) . ?
C00C H00C 0.9500 . ?
C00C C00K 1.39(3) . ?
C00D H00D 0.9500 . ?
C00D C00L 1.40(3) . ?
C00D C01J 1.38(3) . ?
C00E H00E 0.9500 . ?
C00E C00H 1.48(3) . ?
C00E C00I 1.36(4) . ?
C00G C00O 1.41(3) . ?
C00G C01O 1.51(2) . ?
C00G C2 1.51(3) . ?
C00H C01H 1.52(4) . ?
C00I C01G 1.41(4) . ?
C00I C01O 1.51(2) . ?
C00I C2 1.52(3) . ?
C00J C00M 1.43(3) . ?
C00J C018 1.40(3) . ?
C00K H00K 0.9500 . ?
C00K C00N 1.38(3) . ?
C00L C01R 1.52(2) . ?
C00L C1 1.51(3) . ?
C00M H00M 0.9500 . ?
C00M C015 1.35(3) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00P H00A 0.9900 . ?
C00P H00B 0.9900 . ?
C00P C00Y 1.49(2) . ?
C00Q H00Q 0.9500 . ?
C00Q C00W 1.37(4) . ?
C00Q C01P 1.37(4) . ?
C00R H00R 0.9500 . ?
C00R C01P 1.37(3) . ?
C00S H00F 0.9800 . ?
C00S H00G 0.9800 . ?
C00S H00H 0.9800 . ?
C00S C00Z 1.46(3) . ?
C00T H00I 0.9800 . ?
C00T H00J 0.9800 . ?
C00T H00L 0.9800 . ?
C00T C017 1.49(3) . ?
C00U C00X 1.42(3) . ?
C00U C01L 1.38(3) . ?
C00V H00P 0.9800 . ?
C00V H00S 0.9800 . ?
C00V H00T 0.9800 . ?
C00V C010 1.53(3) . ?
C00W H00W 0.9500 . ?
C00W C014 1.41(3) . ?
C00X H00X 0.9500 . ?
C00X C012 1.40(3) . ?
C00Y H00U 0.9900 . ?
C00Y H00V 0.9900 . ?
C00Z C010 1.46(2) . ?
C00Z C017 1.40(3) . ?
C010 C01D 1.31(3) . ?
C011 H011 0.9500 . ?
C011 C01C 1.32(4) . ?
C011 C01J 1.43(3) . ?
C012 H012 0.9500 . ?
C012 C01F 1.38(4) . ?
Br01 C01K 1.83(2) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C01I 1.38(4) . ?
C016 H01A 0.9800 . ?
C016 H01B 0.9800 . ?
C016 H01C 0.9800 . ?
C016 C01H 1.51(4) . ?
C017 C019 1.44(3) . ?
C018 H018 0.9500 . ?
C018 C01N 1.41(3) . ?
C019 C01D 1.40(3) . ?
C019 C01X 1.51(3) . ?
C01B H01D 0.9800 . ?
C01B H01E 0.9800 . ?
C01B H01F 0.9800 . ?
C01B C01D 1.52(3) . ?
C01C C01K 1.46(4) . ?
C01C C01R 1.51(2) . ?
C01C C1 1.51(3) . ?
C01E H01G 0.9500 . ?
C01E C01F 1.39(4) . ?
C01E C01L 1.39(3) . ?
C01F H01H 0.9500 . ?
C01G H01I 0.9500 . ?
C01G C01K 1.38(4) . ?
C01H C01M 1.54(4) . ?
C01H C01S 1.47(4) . ?
C01I H01J 0.9500 . ?
C01I C01N 1.39(4) . ?
C01J C01Q 1.51(4) . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9800 . ?
C01M H01N 0.9800 . ?
C01M H01O 0.9800 . ?
C01N H01P 0.9500 . ?
C01O C01R 1.43(5) . ?
C01O C01Z 1.59(4) . ?
C01P H01Q 0.9500 . ?
C01Q C01U 1.52(2) . ?
C01Q C01V 1.52(2) . ?
C01Q C01Y 1.53(2) . ?
C01Q C01W 1.53(3) . ?
C01Q C4 1.52(3) . ?
C01Q C5 1.53(3) . ?
C01R C3 1.59(4) . ?
C01S H01R 0.9800 . ?
C01S H01S 0.9800 . ?
C01S H01T 0.9800 . ?
C01U H01U 0.9800 . ?
C01U H01V 0.9800 . ?
C01U H01W 0.9800 . ?
C01V H01X 0.9800 . ?
C01V H01Y 0.9800 . ?
C01V H 0.9800 . ?
C01X H01Z 0.9800 . ?
C01X HA 0.9800 . ?
C01X HB 0.9800 . ?
C01Y H01 0.9800 . ?
C01Y HC 0.9800 . ?
C01Y HD 0.9800 . ?
C01Z H1 0.9800 . ?
C01Z HE 0.9800 . ?
C01Z HF 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C1 C2 1.65(11) . ?
C1 C01{ 1.59(4) . ?
C2 C3A 1.60(4) . ?
C01{ H2 0.9800 . ?
C01{ HG 0.9800 . ?
C01{ HH 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C01W H3 0.9800 . ?
C01W HI 0.9800 . ?
C01W HJ 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

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
P003 Ru01 P002 83.08(19) . . ?
P003 Ru01 C00Z 149.6(5) . . ?
P003 Ru01 C019 121.5(5) . . ?
P003 Ru01 C01D 103.7(5) . . ?
C00B Ru01 P002 87.2(6) . . ?
C00B Ru01 P003 80.6(6) . . ?
C00B Ru01 C00Z 91.8(8) . . ?
C00B Ru01 C010 97.9(8) . . ?
C00B Ru01 C017 119.8(8) . . ?
C00B Ru01 C019 153.0(7) . . ?
C00B Ru01 C01D 130.2(7) . . ?
C00Z Ru01 P002 126.2(5) . . ?
C00Z Ru01 C01D 59.6(7) . . ?
C010 Ru01 P002 163.2(5) . . ?
C010 Ru01 P003 113.4(5) . . ?
C010 Ru01 C00Z 38.1(6) . . ?
C010 Ru01 C017 62.3(7) . . ?
C010 Ru01 C019 60.6(7) . . ?
C010 Ru01 C01D 34.2(6) . . ?
C017 Ru01 P002 101.3(5) . . ?
C017 Ru01 P003 159.1(6) . . ?
C017 Ru01 C00Z 36.5(7) . . ?
C017 Ru01 C019 37.7(7) . . ?
C017 Ru01 C01D 60.6(7) . . ?
C019 Ru01 P002 109.2(5) . . ?
C019 Ru01 C00Z 61.3(7) . . ?
C019 Ru01 C01D 36.0(7) . . ?
C01D Ru01 P002 142.5(5) . . ?
C00A P002 Ru01 117.7(6) . . ?
C00A P002 C00P 104.1(9) . . ?
C00P P002 Ru01 109.9(6) . . ?
C00U P002 Ru01 119.0(7) . . ?
C00U P002 C00A 100.3(8) . . ?
C00U P002 C00P 104.0(9) . . ?
C008 P003 Ru01 118.7(7) . . ?
C008 P003 C00Y 99.8(10) . . ?
C00J P003 Ru01 121.7(7) . . ?
C00J P003 C008 101.6(10) . . ?
C00J P003 C00Y 104.4(10) . . ?
C00Y P003 Ru01 107.8(6) . . ?
C00A C005 H005 119.5 . . ?
C00N C005 H005 119.5 . . ?
C00N C005 C00A 121(2) . . ?
C00G C006 H006 119.0 . . ?
C00H C006 H006 119.0 . . ?
C00H C006 C00G 122(2) . . ?
C00A C007 H007 120.0 . . ?
C00A C007 C00C 119.9(19) . . ?
C00C C007 H007 120.0 . . ?
C00R C008 P003 122.3(14) . . ?
C00R C008 C014 118.6(19) . . ?
C014 C008 P003 118.8(17) . . ?
C00L C009 C00F 122(2) . . ?
C00L C009 C00O 121(2) . . ?
C00O C009 C00F 116.7(19) . . ?
C005 C00A P002 119.2(15) . . ?
C007 C00A P002 121.2(14) . . ?
C007 C00A C005 119.4(17) . . ?
C00F C00B Ru01 176.4(19) . . ?
C007 C00C H00C 120.0 . . ?
C00K C00C C007 120(2) . . ?
C00K C00C H00C 120.0 . . ?
C00L C00D H00D 119.4 . . ?
C01J C00D H00D 119.4 . . ?
C01J C00D C00L 121(2) . . ?
C00H C00E H00E 119.6 . . ?
C00I C00E H00E 119.6 . . ?
C00I C00E C00H 121(2) . . ?
C00B C00F C009 168(2) . . ?
C006 C00G C01O 121.9(19) . . ?
C006 C00G C2 121(3) . . ?
C00O C00G C006 122.1(19) . . ?
C00O C00G C01O 115.0(19) . . ?
C00O C00G C2 115(2) . . ?
C006 C00H C00E 118(2) . . ?
C006 C00H C01H 123(2) . . ?
C00E C00H C01H 119(2) . . ?
C00E C00I C01G 122(2) . . ?
C00E C00I C01O 123(2) . . ?
C00E C00I C2 122(3) . . ?
C01G C00I C01O 114(2) . . ?
C01G C00I C2 114(3) . . ?
C00M C00J P003 121.7(18) . . ?
C018 C00J P003 122.6(18) . . ?
C018 C00J C00M 114(2) . . ?
C00C C00K H00K 120.2 . . ?
C00N C00K C00C 120(2) . . ?
C00N C00K H00K 120.2 . . ?
C009 C00L C00D 122.9(19) . . ?
C009 C00L C01R 116(2) . . ?
C009 C00L C1 117(2) . . ?
C00D C00L C01R 120(2) . . ?
C00D C00L C1 116(3) . . ?
C00J C00M H00M 116.9 . . ?
C015 C00M C00J 126(3) . . ?
C015 C00M H00M 116.9 . . ?
C005 C00N C00K 120(2) . . ?
C005 C00N H00N 119.9 . . ?
C00K C00N H00N 119.9 . . ?
C009 C00O C00G 122(2) . . ?
C009 C00O H00O 119.1 . . ?
C00G C00O H00O 119.1 . . ?
P002 C00P H00A 109.6 . . ?
P002 C00P H00B 109.6 . . ?
H00A C00P H00B 108.1 . . ?
C00Y C00P P002 110.4(12) . . ?
C00Y C00P H00A 109.6 . . ?
C00Y C00P H00B 109.6 . . ?
C00W C00Q H00Q 120.2 . . ?
C00W C00Q C01P 120(2) . . ?
C01P C00Q H00Q 120.2 . . ?
C008 C00R H00R 118.7 . . ?
C01P C00R C008 123(2) . . ?
C01P C00R H00R 118.7 . . ?
H00F C00S H00G 109.5 . . ?
H00F C00S H00H 109.5 . . ?
H00G C00S H00H 109.5 . . ?
C00Z C00S H00F 109.5 . . ?
C00Z C00S H00G 109.5 . . ?
C00Z C00S H00H 109.5 . . ?
H00I C00T H00J 109.5 . . ?
H00I C00T H00L 109.5 . . ?
H00J C00T H00L 109.5 . . ?
C017 C00T H00I 109.5 . . ?
C017 C00T H00J 109.5 . . ?
C017 C00T H00L 109.5 . . ?
C00X C00U P002 122.5(16) . . ?
C01L C00U P002 121.3(16) . . ?
C01L C00U C00X 116(2) . . ?
H00P C00V H00S 109.5 . . ?
H00P C00V H00T 109.5 . . ?
H00S C00V H00T 109.5 . . ?
C010 C00V H00P 109.5 . . ?
C010 C00V H00S 109.5 . . ?
C010 C00V H00T 109.5 . . ?
C00Q C00W H00W 118.9 . . ?
C00Q C00W C014 122(2) . . ?
C014 C00W H00W 118.9 . . ?
C00U C00X H00X 119.5 . . ?
C012 C00X C00U 121(2) . . ?
C012 C00X H00X 119.5 . . ?
P003 C00Y H00U 110.3 . . ?
P003 C00Y H00V 110.3 . . ?
C00P C00Y P003 107.0(12) . . ?
C00P C00Y H00U 110.3 . . ?
C00P C00Y H00V 110.3 . . ?
H00U C00Y H00V 108.6 . . ?
C00S C00Z Ru01 126.8(14) . . ?
C010 C00Z Ru01 67.9(11) . . ?
C010 C00Z C00S 128.3(19) . . ?
C017 C00Z Ru01 69.3(12) . . ?
C017 C00Z C00S 126.7(19) . . ?
C017 C00Z C010 105.1(18) . . ?
C00V C010 Ru01 123.9(14) . . ?
C00Z C010 Ru01 74.0(12) . . ?
C00Z C010 C00V 119.6(18) . . ?
C01D C010 Ru01 76.6(13) . . ?
C01D C010 C00V 131(2) . . ?
C01D C010 C00Z 108.8(19) . . ?
C01C C011 H011 119.2 . . ?
C01C C011 C01J 122(3) . . ?
C01J C011 H011 119.2 . . ?
C00X C012 H012 119.0 . . ?
C01F C012 C00X 122(3) . . ?
C01F C012 H012 119.0 . . ?
C008 C014 H014 121.7 . . ?
C00W C014 C008 117(2) . . ?
C00W C014 H014 121.7 . . ?
C00M C015 H015 120.9 . . ?
C00M C015 C01I 118(3) . . ?
C01I C015 H015 120.9 . . ?
H01A C016 H01B 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 109.5 . . ?
C01H C016 H01A 109.5 . . ?
C01H C016 H01B 109.5 . . ?
C01H C016 H01C 109.5 . . ?
C00T C017 Ru01 131.6(16) . . ?
C00Z C017 Ru01 74.1(12) . . ?
C00Z C017 C00T 125(2) . . ?
C00Z C017 C019 108.5(18) . . ?
C019 C017 Ru01 73.4(12) . . ?
C019 C017 C00T 125(2) . . ?
C00J C018 H018 120.0 . . ?
C00J C018 C01N 120(3) . . ?
C01N C018 H018 120.0 . . ?
C017 C019 Ru01 69.0(11) . . ?
C017 C019 C01X 124.0(18) . . ?
C01D C019 Ru01 72.5(11) . . ?
C01D C019 C017 105.2(17) . . ?
C01D C019 C01X 129.5(18) . . ?
C01X C019 Ru01 132.6(15) . . ?
H01D C01B H01E 109.5 . . ?
H01D C01B H01F 109.5 . . ?
H01E C01B H01F 109.5 . . ?
C01D C01B H01D 109.5 . . ?
C01D C01B H01E 109.5 . . ?
C01D C01B H01F 109.5 . . ?
C011 C01C C01K 127(2) . . ?
C011 C01C C01R 122(3) . . ?
C011 C01C C1 117(3) . . ?
C01K C01C C01R 110(2) . . ?
C01K C01C C1 112(3) . . ?
C010 C01D Ru01 69.2(12) . . ?
C010 C01D C019 111.5(19) . . ?
C010 C01D C01B 124(2) . . ?
C019 C01D Ru01 71.6(11) . . ?
C019 C01D C01B 124.0(18) . . ?
C01B C01D Ru01 127.2(14) . . ?
C01F C01E H01G 119.5 . . ?
C01L C01E H01G 119.5 . . ?
C01L C01E C01F 121(3) . . ?
C012 C01F C01E 117(2) . . ?
C012 C01F H01H 121.4 . . ?
C01E C01F H01H 121.4 . . ?
C00I C01G Br00 124(2) . . ?
C00I C01G H01I 119.4 . . ?
C01K C01G Br00 114.8(19) . . ?
C01K C01G C00I 121.2(19) . . ?
C01K C01G H01I 119.4 . . ?
C00H C01H C01M 107(3) . . ?
C016 C01H C00H 112(2) . . ?
C016 C01H C01M 104(3) . . ?
C01S C01H C00H 111(2) . . ?
C01S C01H C016 111(3) . . ?
C01S C01H C01M 112(3) . . ?
C015 C01I H01J 120.5 . . ?
C015 C01I C01N 119(2) . . ?
C01N C01I H01J 120.5 . . ?
C00D C01J C011 120(3) . . ?
C00D C01J C01Q 120(2) . . ?
C011 C01J C01Q 120(2) . . ?
C01C C01K Br01 125(2) . . ?
C01C C01K H01K 117.3 . . ?
C01G C01K Br01 107(2) . . ?
C01G C01K C01C 125.4(19) . . ?
C01G C01K H01K 117.3 . . ?
C00U C01L C01E 123(3) . . ?
C00U C01L H01L 118.5 . . ?
C01E C01L H01L 118.5 . . ?
C01H C01M H01M 109.5 . . ?
C01H C01M H01N 109.5 . . ?
C01H C01M H01O 109.5 . . ?
H01M C01M H01N 109.5 . . ?
H01M C01M H01O 109.5 . . ?
H01N C01M H01O 109.5 . . ?
C018 C01N H01P 119.2 . . ?
C01I C01N C018 122(3) . . ?
C01I C01N H01P 119.2 . . ?
C00G C01O C00I 110(2) . . ?
C00G C01O C01Z 106(3) . . ?
C00I C01O C01Z 104(3) . . ?
C01R C01O C00G 113(3) . . ?
C01R C01O C00I 114(3) . . ?
C01R C01O C01Z 108(4) . . ?
C00Q C01P H01Q 119.9 . . ?
C00R C01P C00Q 120(3) . . ?
C00R C01P H01Q 119.9 . . ?
C01J C01Q C01U 113(3) . . ?
C01J C01Q C01V 115(3) . . ?
C01J C01Q C01Y 103(3) . . ?
C01J C01Q C01W 110(4) . . ?
C01J C01Q C4 116(4) . . ?
C01J C01Q C5 106(3) . . ?
C01U C01Q C01Y 108(2) . . ?
C01V C01Q C01U 109(2) . . ?
C01V C01Q C01Y 109(2) . . ?
C01W C01Q C5 107(3) . . ?
C4 C01Q C01W 108(3) . . ?
C4 C01Q C5 108(2) . . ?
C00L C01R C3 111(3) . . ?
C01C C01R C00L 110(2) . . ?
C01C C01R C3 103(3) . . ?
C01O C01R C00L 112(3) . . ?
C01O C01R C01C 115(3) . . ?
C01O C01R C3 105(4) . . ?
C01H C01S H01R 109.5 . . ?
C01H C01S H01S 109.5 . . ?
C01H C01S H01T 109.5 . . ?
H01R C01S H01S 109.5 . . ?
H01R C01S H01T 109.5 . . ?
H01S C01S H01T 109.5 . . ?
C01Q C01U H01U 109.5 . . ?
C01Q C01U H01V 109.5 . . ?
C01Q C01U H01W 109.5 . . ?
H01U C01U H01V 109.5 . . ?
H01U C01U H01W 109.5 . . ?
H01V C01U H01W 109.5 . . ?
C01Q C01V H01X 109.5 . . ?
C01Q C01V H01Y 109.5 . . ?
C01Q C01V H 109.5 . . ?
H01X C01V H01Y 109.5 . . ?
H01X C01V H 109.5 . . ?
H01Y C01V H 109.5 . . ?
C019 C01X H01Z 109.5 . . ?
C019 C01X HA 109.5 . . ?
C019 C01X HB 109.5 . . ?
H01Z C01X HA 109.5 . . ?
H01Z C01X HB 109.5 . . ?
HA C01X HB 109.5 . . ?
C01Q C01Y H01 109.5 . . ?
C01Q C01Y HC 109.5 . . ?
C01Q C01Y HD 109.5 . . ?
H01 C01Y HC 109.5 . . ?
H01 C01Y HD 109.5 . . ?
HC C01Y HD 109.5 . . ?
C01O C01Z H1 109.5 . . ?
C01O C01Z HE 109.5 . . ?
C01O C01Z HF 109.5 . . ?
H1 C01Z HE 109.5 . . ?
H1 C01Z HF 109.5 . . ?
HE C01Z HF 109.5 . . ?
C01R C3 H3A 109.5 . . ?
C01R C3 H3B 109.5 . . ?
C01R C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C00L C1 C01C 110(3) . . ?
C00L C1 C2 102(4) . . ?
C00L C1 C01{ 115(5) . . ?
C01C C1 C2 104(4) . . ?
C01C C1 C01{ 112(5) . . ?
C01{ C1 C2 113(5) . . ?
C00G C2 C00I 109(2) . . ?
C00G C2 C1 109(4) . . ?
C00G C2 C3A 100(5) . . ?
C00I C2 C1 110(4) . . ?
C00I C2 C3A 117(6) . . ?
C3A C2 C1 111(5) . . ?
C1 C01{ H2 109.5 . . ?
C1 C01{ HG 109.5 . . ?
C1 C01{ HH 109.5 . . ?
H2 C01{ HG 109.5 . . ?
H2 C01{ HH 109.5 . . ?
HG C01{ HH 109.5 . . ?
C2 C3A H3AA 109.5 . . ?
C2 C3A H3AB 109.5 . . ?
C2 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C01Q C01W H3 109.5 . . ?
C01Q C01W HI 109.5 . . ?
C01Q C01W HJ 109.5 . . ?
H3 C01W HI 109.5 . . ?
H3 C01W HJ 109.5 . . ?
HI C01W HJ 109.5 . . ?
C01Q C4 H4A 109.5 . . ?
C01Q C4 H4B 109.5 . . ?
C01Q C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C01Q C5 H5A 109.5 . . ?
C01Q C5 H5B 109.5 . . ?
C01Q C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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
Ru01 P002 C00A C005 167.9(12) . . . . ?
Ru01 P002 C00A C007 -16.0(17) . . . . ?
Ru01 P002 C00P C00Y -25.2(15) . . . . ?
Ru01 P002 C00U C00X 95.2(18) . . . . ?
Ru01 P002 C00U C01L -75(2) . . . . ?
Ru01 P003 C008 C00R 6(2) . . . . ?
Ru01 P003 C008 C014 179.8(14) . . . . ?
Ru01 P003 C00J C00M 82.1(19) . . . . ?
Ru01 P003 C00J C018 -82(2) . . . . ?
Ru01 P003 C00Y C00P -49.8(14) . . . . ?
Ru01 C00Z C010 C00V 120.3(18) . . . . ?
Ru01 C00Z C010 C01D -69.3(15) . . . . ?
Ru01 C00Z C017 C00T -130(2) . . . . ?
Ru01 C00Z C017 C019 65.9(15) . . . . ?
Ru01 C010 C01D C019 -59.1(15) . . . . ?
Ru01 C010 C01D C01B 122(2) . . . . ?
Ru01 C017 C019 C01D 63.9(13) . . . . ?
Ru01 C017 C019 C01X -128(2) . . . . ?
Ru01 C019 C01D C010 57.7(15) . . . . ?
Ru01 C019 C01D C01B -122.9(19) . . . . ?
P002 C00P C00Y P003 46.2(16) . . . . ?
P002 C00U C00X C012 -173.5(18) . . . . ?
P002 C00U C01L C01E 171(2) . . . . ?
P003 C008 C00R C01P 174.1(19) . . . . ?
P003 C008 C014 C00W -171.9(18) . . . . ?
P003 C00J C00M C015 -174(2) . . . . ?
P003 C00J C018 C01N 177.0(19) . . . . ?
Br00 C01G C01K C01C 173(2) . . . . ?
C006 C00G C00O C009 178(2) . . . . ?
C006 C00G C01O C00I 23(4) . . . . ?
C006 C00G C01O C01R 152(3) . . . . ?
C006 C00G C01O C01Z -90(3) . . . . ?
C006 C00G C2 C00I -29(6) . . . . ?
C006 C00G C2 C1 -149(3) . . . . ?
C006 C00G C2 C3A 95(5) . . . . ?
C006 C00H C01H C016 13(4) . . . . ?
C006 C00H C01H C01M -100(3) . . . . ?
C006 C00H C01H C01S 138(3) . . . . ?
C007 C00C C00K C00N 0(3) . . . . ?
C008 P003 C00J C00M -53(2) . . . . ?
C008 P003 C00J C018 143(2) . . . . ?
C008 P003 C00Y C00P 74.8(14) . . . . ?
C008 C00R C01P C00Q -4(4) . . . . ?
C009 C00L C01R C01C -165(3) . . . . ?
C009 C00L C01R C01O -36(4) . . . . ?
C009 C00L C01R C3 82(4) . . . . ?
C009 C00L C1 C01C 164(4) . . . . ?
C009 C00L C1 C2 53(4) . . . . ?
C009 C00L C1 C01{ -69(7) . . . . ?
C00A P002 C00P C00Y 101.7(14) . . . . ?
C00A P002 C00U C00X -35(2) . . . . ?
C00A P002 C00U C01L 155(2) . . . . ?
C00A C005 C00N C00K -2(3) . . . . ?
C00A C007 C00C C00K -1(3) . . . . ?
C00C C007 C00A P002 -176.4(14) . . . . ?
C00C C007 C00A C005 0(3) . . . . ?
C00C C00K C00N C005 1(4) . . . . ?
C00D C00L C01R C01C 25(4) . . . . ?
C00D C00L C01R C01O 154(3) . . . . ?
C00D C00L C01R C3 -88(3) . . . . ?
C00D C00L C1 C01C -39(6) . . . . ?
C00D C00L C1 C2 -150(3) . . . . ?
C00D C00L C1 C01{ 88(6) . . . . ?
C00D C01J C01Q C01U 150(3) . . . . ?
C00D C01J C01Q C01V 25(4) . . . . ?
C00D C01J C01Q C01Y -94(3) . . . . ?
C00D C01J C01Q C01W 3(4) . . . . ?
C00D C01J C01Q C4 -121(4) . . . . ?
C00D C01J C01Q C5 119(4) . . . . ?
C00E C00H C01H C016 -168(3) . . . . ?
C00E C00H C01H C01M 79(3) . . . . ?
C00E C00H C01H C01S -43(4) . . . . ?
C00E C00I C01G Br00 4(5) . . . . ?
C00E C00I C01G C01K -178(3) . . . . ?
C00E C00I C01O C00G -24(5) . . . . ?
C00E C00I C01O C01R -153(3) . . . . ?
C00E C00I C01O C01Z 90(4) . . . . ?
C00E C00I C2 C00G 28(7) . . . . ?
C00E C00I C2 C1 148(3) . . . . ?
C00E C00I C2 C3A -84(6) . . . . ?
C00F C009 C00L C00D -2(4) . . . . ?
C00F C009 C00L C01R -172(2) . . . . ?
C00F C009 C00L C1 153(4) . . . . ?
C00F C009 C00O C00G -174.4(18) . . . . ?
C00G C006 C00H C00E -3(4) . . . . ?
C00G C006 C00H C01H 176(2) . . . . ?
C00G C01O C01R C00L 52(5) . . . . ?
C00G C01O C01R C01C 179(2) . . . . ?
C00G C01O C01R C3 -69(3) . . . . ?
C00H C006 C00G C00O -178(2) . . . . ?
C00H C006 C00G C01O -11(4) . . . . ?
C00H C006 C00G C2 18(4) . . . . ?
C00H C00E C00I C01G 179(3) . . . . ?
C00H C00E C00I C01O 13(5) . . . . ?
C00H C00E C00I C2 -17(5) . . . . ?
C00I C00E C00H C006 2(4) . . . . ?
C00I C00E C00H C01H -177(3) . . . . ?
C00I C01G C01K Br01 -169(3) . . . . ?
C00I C01G C01K C01C -5(5) . . . . ?
C00I C01O C01R C00L 179(2) . . . . ?
C00I C01O C01R C01C -54(5) . . . . ?
C00I C01O C01R C3 58(4) . . . . ?
C00J P003 C008 C00R 143(2) . . . . ?
C00J P003 C008 C014 -44(2) . . . . ?
C00J P003 C00Y C00P 179.6(13) . . . . ?
C00J C00M C015 C01I 3(4) . . . . ?
C00J C018 C01N C01I -10(4) . . . . ?
C00L C009 C00F C00B -124(10) . . . . ?
C00L C009 C00O C00G 7(4) . . . . ?
C00L C00D C01J C011 1(4) . . . . ?
C00L C00D C01J C01Q 174(2) . . . . ?
C00L C1 C2 C00G -61(4) . . . . ?
C00L C1 C2 C00I 179(3) . . . . ?
C00L C1 C2 C3A 47(5) . . . . ?
C00M C00J C018 C01N 12(3) . . . . ?
C00M C015 C01I C01N 0(4) . . . . ?
C00N C005 C00A P002 177.7(16) . . . . ?
C00N C005 C00A C007 2(3) . . . . ?
C00O C009 C00F C00B 58(11) . . . . ?
C00O C009 C00L C00D 176(2) . . . . ?
C00O C009 C00L C01R 6(4) . . . . ?
C00O C009 C00L C1 -29(5) . . . . ?
C00O C00G C01O C00I -169(2) . . . . ?
C00O C00G C01O C01R -39(4) . . . . ?
C00O C00G C01O C01Z 79(3) . . . . ?
C00O C00G C2 C00I 167(3) . . . . ?
C00O C00G C2 C1 46(5) . . . . ?
C00O C00G C2 C3A -70(6) . . . . ?
C00P P002 C00A C005 46.0(16) . . . . ?
C00P P002 C00A C007 -137.9(14) . . . . ?
C00P P002 C00U C00X -142.2(18) . . . . ?
C00P P002 C00U C01L 47(2) . . . . ?
C00Q C00W C014 C008 -1(4) . . . . ?
C00R C008 C014 C00W 2(3) . . . . ?
C00S C00Z C010 Ru01 -120(2) . . . . ?
C00S C00Z C010 C00V 0(3) . . . . ?
C00S C00Z C010 C01D 170(2) . . . . ?
C00S C00Z C017 Ru01 121(2) . . . . ?
C00S C00Z C017 C00T -9(4) . . . . ?
C00S C00Z C017 C019 -173.0(19) . . . . ?
C00T C017 C019 Ru01 129(2) . . . . ?
C00T C017 C019 C01D -167(2) . . . . ?
C00T C017 C019 C01X 1(3) . . . . ?
C00U P002 C00A C005 -61.4(16) . . . . ?
C00U P002 C00A C007 114.7(16) . . . . ?
C00U P002 C00P C00Y -153.6(14) . . . . ?
C00U C00X C012 C01F 4(4) . . . . ?
C00V C010 C01D Ru01 -123(2) . . . . ?
C00V C010 C01D C019 177.4(19) . . . . ?
C00V C010 C01D C01B -2(4) . . . . ?
C00W C00Q C01P C00R 5(4) . . . . ?
C00X C00U C01L C01E 0(4) . . . . ?
C00X C012 C01F C01E -4(5) . . . . ?
C00Y P003 C008 C00R -110(2) . . . . ?
C00Y P003 C008 C014 63.2(18) . . . . ?
C00Y P003 C00J C00M -156.0(18) . . . . ?
C00Y P003 C00J C018 40(2) . . . . ?
C00Z C010 C01D Ru01 67.6(14) . . . . ?
C00Z C010 C01D C019 8(2) . . . . ?
C00Z C010 C01D C01B -170.9(18) . . . . ?
C00Z C017 C019 Ru01 -66.4(15) . . . . ?
C00Z C017 C019 C01D -2(2) . . . . ?
C00Z C017 C019 C01X 165.6(19) . . . . ?
C010 C00Z C017 Ru01 -58.8(14) . . . . ?
C010 C00Z C017 C00T 171(2) . . . . ?
C010 C00Z C017 C019 7(2) . . . . ?
C011 C01C C01K Br01 -18(5) . . . . ?
C011 C01C C01K C01G -178(3) . . . . ?
C011 C01C C01R C00L -24(5) . . . . ?
C011 C01C C01R C01O -152(4) . . . . ?
C011 C01C C01R C3 94(4) . . . . ?
C011 C01C C1 C00L 41(6) . . . . ?
C011 C01C C1 C2 150(3) . . . . ?
C011 C01C C1 C01{ -88(6) . . . . ?
C011 C01J C01Q C01U -36(4) . . . . ?
C011 C01J C01Q C01V -162(3) . . . . ?
C011 C01J C01Q C01Y 79(3) . . . . ?
C011 C01J C01Q C01W 176(3) . . . . ?
C011 C01J C01Q C4 53(4) . . . . ?
C011 C01J C01Q C5 -68(4) . . . . ?
C014 C008 C00R C01P 1(4) . . . . ?
C015 C01I C01N C018 4(5) . . . . ?
C017 C00Z C010 Ru01 59.7(15) . . . . ?
C017 C00Z C010 C00V 180.0(18) . . . . ?
C017 C00Z C010 C01D -10(2) . . . . ?
C017 C019 C01D Ru01 -61.6(14) . . . . ?
C017 C019 C01D C010 -4(2) . . . . ?
C017 C019 C01D C01B 175.5(19) . . . . ?
C018 C00J C00M C015 -9(3) . . . . ?
C01C C011 C01J C00D 1(5) . . . . ?
C01C C011 C01J C01Q -173(3) . . . . ?
C01C C1 C2 C00G -176(3) . . . . ?
C01C C1 C2 C00I 64(4) . . . . ?
C01C C1 C2 C3A -67(5) . . . . ?
C01F C01E C01L C00U 1(5) . . . . ?
C01G C00I C01O C00G 169(3) . . . . ?
C01G C00I C01O C01R 40(5) . . . . ?
C01G C00I C01O C01Z -78(4) . . . . ?
C01G C00I C2 C00G -166(4) . . . . ?
C01G C00I C2 C1 -47(5) . . . . ?
C01G C00I C2 C3A 81(7) . . . . ?
C01J C00D C00L C009 176(2) . . . . ?
C01J C00D C00L C01R -15(4) . . . . ?
C01J C00D C00L C1 20(4) . . . . ?
C01J C011 C01C C01K -178(3) . . . . ?
C01J C011 C01C C01R 13(5) . . . . ?
C01J C011 C01C C1 -23(5) . . . . ?
C01K C01C C01R C00L 165(3) . . . . ?
C01K C01C C01R C01O 37(4) . . . . ?
C01K C01C C01R C3 -76(4) . . . . ?
C01K C01C C1 C00L -160(4) . . . . ?
C01K C01C C1 C2 -51(4) . . . . ?
C01K C01C C1 C01{ 71(7) . . . . ?
C01L C00U C00X C012 -2(3) . . . . ?
C01L C01E C01F C012 1(5) . . . . ?
C01O C00G C00O C009 9(3) . . . . ?
C01O C00I C01G Br00 172(3) . . . . ?
C01O C00I C01G C01K -10(5) . . . . ?
C01P C00Q C00W C014 -3(4) . . . . ?
C01R C01C C01K C01G -8(5) . . . . ?
C01X C019 C01D Ru01 131(2) . . . . ?
C01X C019 C01D C010 -171(2) . . . . ?
C01X C019 C01D C01B 8(3) . . . . ?
C01Z C01O C01R C00L -65(3) . . . . ?
C01Z C01O C01R C01C 61(3) . . . . ?
C01Z C01O C01R C3 173(2) . . . . ?
C1 C01C C01K Br01 -174(4) . . . . ?
C1 C01C C01K C01G 26(5) . . . . ?
C2 C00G C00O C009 -18(4) . . . . ?
C2 C00I C01G C01K 17(5) . . . . ?
C01{ C1 C2 C00G 62(5) . . . . ?
C01{ C1 C2 C00I -58(5) . . . . ?
C01{ C1 C2 C3A 171(5) . . . . ?

_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 1.956
_oxdiff_exptl_absorpt_empirical_full_min 0.534
