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

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

data_hj2155
_database_code_depnum_ccdc_archive 'CCDC 1842931'
_audit_update_record             
;
2018-07-05 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            hj2155
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H38 N2 Ru'
_chemical_formula_sum            'C29 H38 N2 Ru'
_chemical_formula_weight         515.68


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   37.284(5)
_cell_length_b                   8.189(5)
_cell_length_c                   17.397(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.620(5)
_cell_angle_gamma                90
_cell_volume                     5221(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.2231
_cell_measurement_theta_max      25.3683

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             2160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.619
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6431
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed x-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'phi or omega oscillation scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            19770
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.223
_diffrn_reflns_theta_max         25.380
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             4689
_reflns_number_gt                4193
_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       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V7.68A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX

_refine_special_details          
;
The hydrogen atoms attached to Ru1 (H1-3) were found in the difference  
electron density map and refined independently and isotropically. All other   
hydrogen atoms were included at their geometrically-expected positions and  
refined using a riding model.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0276P)²+10.4828P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4689
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0672
_refine_ls_wR_factor_gt          0.0635
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
C1 C 0.37932(6) 0.6668(3) 0.28680(13) 0.0206(5) Uani 1 1 d . . . . .
C2 C 0.32196(6) 0.5482(3) 0.20622(12) 0.0199(5) Uani 1 1 d . . . . .
C3 C 0.29492(6) 0.6582(3) 0.17360(13) 0.0239(5) Uani 1 1 d . . . . .
C4 C 0.30378(9) 0.8321(3) 0.15740(16) 0.0422(7) Uani 1 1 d . . . . .
H4A H 0.3147 0.8859 0.2065 0.063 Uiso 1 1 calc R U . . .
H4B H 0.2814 0.8895 0.1339 0.063 Uiso 1 1 calc R U . . .
H4C H 0.3210 0.8345 0.1212 0.063 Uiso 1 1 calc R U . . .
C5 C 0.25910(6) 0.6008(3) 0.15809(14) 0.0330(6) Uani 1 1 d . . . . .
H5 H 0.2399 0.6721 0.1354 0.040 Uiso 1 1 calc R U . . .
C6 C 0.25108(7) 0.4422(4) 0.17520(15) 0.0372(7) Uani 1 1 d . . . . .
H6 H 0.2264 0.4063 0.1657 0.045 Uiso 1 1 calc R U . . .
C7 C 0.27835(7) 0.3358(3) 0.20583(14) 0.0338(6) Uani 1 1 d . . . . .
H7 H 0.2725 0.2263 0.2165 0.041 Uiso 1 1 calc R U . . .
C8 C 0.31450(6) 0.3864(3) 0.22138(13) 0.0258(5) Uani 1 1 d . . . . .
C9 C 0.34526(9) 0.2701(3) 0.25228(18) 0.0490(8) Uani 1 1 d . . . . .
H9A H 0.3352 0.1694 0.2702 0.073 Uiso 1 1 calc R U . . .
H9B H 0.3617 0.3211 0.2961 0.073 Uiso 1 1 calc R U . . .
H9C H 0.3588 0.2443 0.2106 0.073 Uiso 1 1 calc R U . . .
C10 C 0.38013(7) 0.5830(4) 0.16159(16) 0.0471(8) Uani 1 1 d . . . . .
H10 H 0.3721 0.5394 0.1107 0.057 Uiso 1 1 calc R U . . .
C11 C 0.41339(7) 0.6391(4) 0.19073(16) 0.0468(8) Uani 1 1 d . . . . .
H11 H 0.4336 0.6432 0.1644 0.056 Uiso 1 1 calc R U . . .
C12 C 0.44573(6) 0.7493(3) 0.31591(14) 0.0235(5) Uani 1 1 d . . . . .
C13 C 0.45226(7) 0.9172(3) 0.32194(16) 0.0332(6) Uani 1 1 d . . . . .
C14 C 0.42597(8) 1.0386(4) 0.2775(2) 0.0548(9) Uani 1 1 d . . . . .
H14A H 0.4277 1.0356 0.2220 0.082 Uiso 1 1 calc R U . . .
H14B H 0.4320 1.1485 0.2983 0.082 Uiso 1 1 calc R U . . .
H14C H 0.4010 1.0108 0.2833 0.082 Uiso 1 1 calc R U . . .
C15 C 0.48441(7) 0.9690(3) 0.37016(19) 0.0457(8) Uani 1 1 d . . . . .
H15 H 0.4893 1.0825 0.3763 0.055 Uiso 1 1 calc R U . . .
C16 C 0.50903(7) 0.8591(4) 0.40875(17) 0.0400(7) Uani 1 1 d . . . . .
H16 H 0.5304 0.8968 0.4426 0.048 Uiso 1 1 calc R U . . .
C17 C 0.50292(6) 0.6963(4) 0.39855(16) 0.0348(6) Uani 1 1 d . . . . .
H17 H 0.5205 0.6212 0.4244 0.042 Uiso 1 1 calc R U . . .
C18 C 0.47151(6) 0.6375(3) 0.35111(15) 0.0282(6) Uani 1 1 d . . . . .
C19 C 0.46569(8) 0.4570(4) 0.3369(2) 0.0551(9) Uani 1 1 d . . . . .
H19A H 0.4395 0.4325 0.3291 0.083 Uiso 1 1 calc R U . . .
H19B H 0.4785 0.3960 0.3822 0.083 Uiso 1 1 calc R U . . .
H19C H 0.4752 0.4251 0.2902 0.083 Uiso 1 1 calc R U . . .
C20 C 0.36838(7) 0.7760(3) 0.51382(13) 0.0269(5) Uani 1 1 d . . . . .
C21 C 0.37317(9) 0.9429(4) 0.55094(15) 0.0464(8) Uani 1 1 d . . . . .
H21A H 0.3531 1.0139 0.5268 0.070 Uiso 1 1 calc R U . . .
H21B H 0.3964 0.9898 0.5430 0.070 Uiso 1 1 calc R U . . .
H21C H 0.3732 0.9334 0.6071 0.070 Uiso 1 1 calc R U . . .
C22 C 0.33501(7) 0.6915(4) 0.48844(14) 0.0350(7) Uani 1 1 d . . . . .
C23 C 0.29780(8) 0.7515(5) 0.49711(18) 0.0662(12) Uani 1 1 d . . . . .
H23A H 0.2935 0.7248 0.5495 0.099 Uiso 1 1 calc R U . . .
H23B H 0.2792 0.6988 0.4578 0.099 Uiso 1 1 calc R U . . .
H23C H 0.2965 0.8701 0.4896 0.099 Uiso 1 1 calc R U . . .
C24 C 0.34338(6) 0.5317(3) 0.46321(14) 0.0324(6) Uani 1 1 d . . . . .
C25 C 0.31611(9) 0.3961(5) 0.43991(17) 0.0606(10) Uani 1 1 d . . . . .
H25A H 0.3267 0.3136 0.4099 0.091 Uiso 1 1 calc R U . . .
H25B H 0.2939 0.4409 0.4078 0.091 Uiso 1 1 calc R U . . .
H25C H 0.3100 0.3458 0.4870 0.091 Uiso 1 1 calc R U . . .
C26 C 0.38201(6) 0.5163(3) 0.47453(13) 0.0246(5) Uani 1 1 d . . . . .
C27 C 0.40274(8) 0.3621(3) 0.46609(16) 0.0417(7) Uani 1 1 d . . . . .
H27A H 0.4270 0.3896 0.4557 0.063 Uiso 1 1 calc R U . . .
H27B H 0.3895 0.2975 0.4225 0.063 Uiso 1 1 calc R U . . .
H27C H 0.4053 0.2985 0.5145 0.063 Uiso 1 1 calc R U . . .
C28 C 0.39743(6) 0.6670(3) 0.50484(13) 0.0211(5) Uani 1 1 d . . . . .
C29 C 0.43736(7) 0.6999(3) 0.53366(15) 0.0330(6) Uani 1 1 d . . . . .
H29A H 0.4435 0.6764 0.5898 0.049 Uiso 1 1 calc R U . . .
H29B H 0.4426 0.8147 0.5245 0.049 Uiso 1 1 calc R U . . .
H29C H 0.4519 0.6299 0.5055 0.049 Uiso 1 1 calc R U . . .
N1 N 0.35951(5) 0.6004(3) 0.21939(11) 0.0263(5) Uani 1 1 d . . . . .
N2 N 0.41312(5) 0.6901(3) 0.26649(11) 0.0270(5) Uani 1 1 d . . . . .
Ru1 Ru 0.36243(2) 0.72701(2) 0.38752(2) 0.01801(7) Uani 1 1 d . . . . .
H1 H 0.3265(7) 0.709(3) 0.3303(15) 0.030(7) Uiso 1 1 d . . . . .
H2 H 0.3453(7) 0.884(3) 0.3531(15) 0.042(8) Uiso 1 1 d . . . . .
H3 H 0.3899(7) 0.884(4) 0.3780(16) 0.052(9) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.377(3) . ?
C1 N2 1.383(3) . ?
C1 Ru1 2.029(2) . ?
C2 C8 1.389(3) . ?
C2 C3 1.392(3) . ?
C2 N1 1.441(3) . ?
C3 C5 1.395(3) . ?
C3 C4 1.500(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.378(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.370(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.512(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.332(4) . ?
C10 N1 1.381(3) . ?
C10 H10 0.9500 . ?
C11 N2 1.384(3) . ?
C11 H11 0.9500 . ?
C12 C18 1.386(3) . ?
C12 C13 1.397(4) . ?
C12 N2 1.438(3) . ?
C13 C15 1.396(4) . ?
C13 C14 1.506(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.369(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.359(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.508(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.421(4) . ?
C20 C28 1.434(3) . ?
C20 C21 1.508(4) . ?
C20 Ru1 2.204(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.432(4) . ?
C22 C23 1.506(4) . ?
C22 Ru1 2.208(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.423(3) . ?
C24 C25 1.510(4) . ?
C24 Ru1 2.267(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.421(3) . ?
C26 C27 1.502(4) . ?
C26 Ru1 2.323(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.505(3) . ?
C28 Ru1 2.265(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Ru1 H1 1.52(2) . ?
Ru1 H2 1.51(3) . ?
Ru1 H3 1.67(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 101.98(18) . . ?
N1 C1 Ru1 128.91(16) . . ?
N2 C1 Ru1 129.03(16) . . ?
C8 C2 C3 122.6(2) . . ?
C8 C2 N1 118.4(2) . . ?
C3 C2 N1 118.8(2) . . ?
C2 C3 C5 117.2(2) . . ?
C2 C3 C4 121.5(2) . . ?
C5 C3 C4 121.3(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C3 120.9(2) . . ?
C6 C5 H5 119.5 . . ?
C3 C5 H5 119.5 . . ?
C7 C6 C5 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 120.7(2) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C2 118.0(2) . . ?
C7 C8 C9 121.8(2) . . ?
C2 C8 C9 120.2(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 N1 106.9(2) . . ?
C11 C10 H10 126.5 . . ?
N1 C10 H10 126.5 . . ?
C10 C11 N2 107.3(2) . . ?
C10 C11 H11 126.4 . . ?
N2 C11 H11 126.4 . . ?
C18 C12 C13 121.3(2) . . ?
C18 C12 N2 118.9(2) . . ?
C13 C12 N2 119.6(2) . . ?
C15 C13 C12 117.5(2) . . ?
C15 C13 C14 120.9(3) . . ?
C12 C13 C14 121.6(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C13 121.3(3) . . ?
C16 C15 H15 119.4 . . ?
C13 C15 H15 119.4 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.4(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C12 C18 C17 118.3(2) . . ?
C12 C18 C19 120.5(2) . . ?
C17 C18 C19 121.2(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C28 107.4(2) . . ?
C22 C20 C21 127.0(2) . . ?
C28 C20 C21 125.4(2) . . ?
C22 C20 Ru1 71.35(14) . . ?
C28 C20 Ru1 73.59(13) . . ?
C21 C20 Ru1 125.04(17) . . ?
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 C24 108.2(2) . . ?
C20 C22 C23 125.4(3) . . ?
C24 C22 C23 125.9(3) . . ?
C20 C22 Ru1 71.07(14) . . ?
C24 C22 Ru1 73.61(14) . . ?
C23 C22 Ru1 127.37(18) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C22 108.1(2) . . ?
C26 C24 C25 125.9(3) . . ?
C22 C24 C25 125.5(3) . . ?
C26 C24 Ru1 74.07(13) . . ?
C22 C24 Ru1 69.08(14) . . ?
C25 C24 Ru1 129.08(18) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C24 107.7(2) . . ?
C28 C26 C27 125.9(2) . . ?
C24 C26 C27 126.0(2) . . ?
C28 C26 Ru1 69.75(13) . . ?
C24 C26 Ru1 69.84(13) . . ?
C27 C26 Ru1 131.81(17) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 C20 108.6(2) . . ?
C26 C28 C29 125.9(2) . . ?
C20 C28 C29 124.9(2) . . ?
C26 C28 Ru1 74.19(13) . . ?
C20 C28 Ru1 69.00(12) . . ?
C29 C28 Ru1 129.17(16) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 N1 C10 112.19(19) . . ?
C1 N1 C2 127.24(18) . . ?
C10 N1 C2 120.56(19) . . ?
C1 N2 C11 111.63(19) . . ?
C1 N2 C12 127.11(19) . . ?
C11 N2 C12 121.16(19) . . ?
C1 Ru1 C20 156.19(9) . . ?
C1 Ru1 C22 156.60(11) . . ?
C20 Ru1 C22 37.58(10) . . ?
C1 Ru1 C28 120.44(9) . . ?
C20 Ru1 C28 37.40(9) . . ?
C22 Ru1 C28 61.90(9) . . ?
C1 Ru1 C24 120.70(10) . . ?
C20 Ru1 C24 62.23(10) . . ?
C22 Ru1 C24 37.31(11) . . ?
C28 Ru1 C24 60.89(8) . . ?
C1 Ru1 C26 105.79(9) . . ?
C20 Ru1 C26 61.56(9) . . ?
C22 Ru1 C26 61.29(9) . . ?
C28 Ru1 C26 36.07(8) . . ?
C24 Ru1 C26 36.09(9) . . ?
C1 Ru1 H1 77.8(9) . . ?
C20 Ru1 H1 125.7(9) . . ?
C22 Ru1 H1 91.5(9) . . ?
C28 Ru1 H1 149.3(9) . . ?
C24 Ru1 H1 88.9(9) . . ?
C26 Ru1 H1 119.2(9) . . ?
C1 Ru1 H2 92.3(10) . . ?
C20 Ru1 H2 101.4(10) . . ?
C22 Ru1 H2 101.7(10) . . ?
C28 Ru1 H2 132.3(10) . . ?
C24 Ru1 H2 132.5(10) . . ?
C26 Ru1 H2 161.9(10) . . ?
H1 Ru1 H2 64.2(13) . . ?
C1 Ru1 H3 78.9(10) . . ?
C20 Ru1 H3 90.5(10) . . ?
C22 Ru1 H3 124.3(10) . . ?
C28 Ru1 H3 89.6(10) . . ?
C24 Ru1 H3 149.7(10) . . ?
C26 Ru1 H3 120.7(10) . . ?
H1 Ru1 H3 119.4(13) . . ?
H2 Ru1 H3 61.9(13) . . ?

_refine_diff_density_max         0.413
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.062

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

data_hj4204
_database_code_depnum_ccdc_archive 'CCDC 1842932'
_audit_update_record             
;
2018-07-05 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            hj4204
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H49 N2 Ru, C18 H1 B F15, C3 H2.5 F0.5'
_chemical_formula_sum            'C58 H52.50 B F15.50 N2 Ru'
_chemical_formula_weight         1183.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9280(7)
_cell_length_b                   14.3194(7)
_cell_length_c                   14.4973(8)
_cell_angle_alpha                99.223(2)
_cell_angle_beta                 99.449(2)
_cell_angle_gamma                100.588(2)
_cell_volume                     2551.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9411
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      25.38

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             1206
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.406
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6911
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            46389
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.452
_diffrn_reflns_theta_max         25.418
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9386
_reflns_number_gt                8145
_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       'Bruker APEX2 v. 2011.4'
_computing_cell_refinement       'Bruker APEX2 v. 2011.4'
_computing_data_reduction        'Bruker APEX2 v. 2011.4'
_computing_structure_solution    'Superflip V04/17/13'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX

_refine_special_details          
;

Hydogen atoms attached to the eta-2 propyl ligand, the boron atom, and the 
disordered fluorobenzene carbon atoms were located in the Fourier difference map 
and refined independently and isotropically. All other hydrogen atoms were 
included at their geometrically-expected positions and refined using a riding model.  

The fluorobenzene sits on a special position, and its fluorine atom and 
opposing hydrogen atom were refined with half occupancy.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+4.8064P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9386
_refine_ls_number_parameters     746
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0954
_refine_ls_wR_factor_gt          0.0907
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.2559(2) 0.67908(18) 0.35521(18) 0.0137(5) Uani 1 1 d . . . . .
C2 C 0.0849(2) 0.59456(18) 0.38831(18) 0.0149(5) Uani 1 1 d . . . . .
C3 C 0.1081(2) 0.5050(2) 0.4014(2) 0.0216(6) Uani 1 1 d . . . . .
C4 C 0.2219(3) 0.4975(2) 0.4381(2) 0.0269(7) Uani 1 1 d . . . . .
C5 C 0.2865(3) 0.4875(2) 0.3609(2) 0.0281(7) Uani 1 1 d . . . . .
C6 C 0.2524(3) 0.4234(2) 0.2769(2) 0.0269(7) Uani 1 1 d . . . . .
C7 C 0.0232(2) 0.4254(2) 0.3847(2) 0.0236(6) Uani 1 1 d . . . . .
H7 H 0.0372 0.3638 0.3918 0.028 Uiso 1 1 calc R U . . .
C8 C -0.0810(2) 0.4348(2) 0.35805(19) 0.0202(6) Uani 1 1 d . . . . .
H8 H -0.1384 0.3797 0.3461 0.024 Uiso 1 1 calc R U . . .
C9 C -0.1024(2) 0.5242(2) 0.34863(19) 0.0189(6) Uani 1 1 d . . . . .
H9 H -0.1748 0.5298 0.3317 0.023 Uiso 1 1 calc R U . . .
C10 C -0.0199(2) 0.60709(19) 0.36334(18) 0.0159(6) Uani 1 1 d . . . . .
C11 C -0.0484(2) 0.7035(2) 0.3525(2) 0.0205(6) Uani 1 1 d . . . . .
H11 H 0.0189 0.7503 0.3515 0.025 Uiso 1 1 calc R U . . .
C12 C -0.1295(3) 0.6972(2) 0.2603(2) 0.0262(7) Uani 1 1 d . . . . .
H12A H -0.1028 0.6680 0.2055 0.039 Uiso 1 1 calc R U . . .
H12B H -0.1387 0.7624 0.2536 0.039 Uiso 1 1 calc R U . . .
H12C H -0.1987 0.6571 0.2629 0.039 Uiso 1 1 calc R U . . .
C13 C -0.0938(3) 0.7434(2) 0.4384(2) 0.0262(7) Uani 1 1 d . . . . .
H13A H -0.1580 0.6972 0.4426 0.039 Uiso 1 1 calc R U . . .
H13B H -0.1126 0.8054 0.4306 0.039 Uiso 1 1 calc R U . . .
H13C H -0.0396 0.7533 0.4970 0.039 Uiso 1 1 calc R U . . .
C14 C 0.1997(2) 0.75157(19) 0.48418(19) 0.0172(6) Uani 1 1 d . . . . .
H14 H 0.1571 0.7629 0.5306 0.021 Uiso 1 1 calc R U . . .
C15 C 0.2945(2) 0.80578(19) 0.48099(19) 0.0180(6) Uani 1 1 d . . . . .
H15 H 0.3321 0.8633 0.5249 0.022 Uiso 1 1 calc R U . . .
C16 C 0.4228(2) 0.8081(2) 0.37072(19) 0.0180(6) Uani 1 1 d . . . . .
C17 C 0.5142(2) 0.7682(2) 0.3810(2) 0.0217(6) Uani 1 1 d . . . . .
C18 C 0.5219(2) 0.6800(2) 0.4269(2) 0.0265(7) Uani 1 1 d . . . . .
H18 H 0.4495 0.6538 0.4397 0.032 Uiso 1 1 calc R U . . .
C19 C 0.5522(3) 0.6000(3) 0.3599(3) 0.0400(9) Uani 1 1 d . . . . .
H19A H 0.6225 0.6244 0.3455 0.060 Uiso 1 1 calc R U . . .
H19B H 0.4981 0.5802 0.3006 0.060 Uiso 1 1 calc R U . . .
H19C H 0.5555 0.5442 0.3906 0.060 Uiso 1 1 calc R U . . .
C20 C 0.6024(3) 0.7065(2) 0.5221(2) 0.0365(8) Uani 1 1 d . . . . .
H20A H 0.6737 0.7342 0.5117 0.055 Uiso 1 1 calc R U . . .
H20B H 0.6052 0.6482 0.5489 0.055 Uiso 1 1 calc R U . . .
H20C H 0.5797 0.7541 0.5666 0.055 Uiso 1 1 calc R U . . .
C21 C 0.6042(2) 0.8157(2) 0.3516(2) 0.0278(7) Uani 1 1 d . . . . .
H21 H 0.6674 0.7902 0.3567 0.033 Uiso 1 1 calc R U . . .
C22 C 0.6026(3) 0.8990(2) 0.3152(2) 0.0301(7) Uani 1 1 d . . . . .
H22 H 0.6642 0.9298 0.2950 0.036 Uiso 1 1 calc R U . . .
C23 C 0.5123(2) 0.9376(2) 0.3079(2) 0.0263(7) Uani 1 1 d . . . . .
H23 H 0.5129 0.9953 0.2834 0.032 Uiso 1 1 calc R U . . .
C24 C 0.4199(2) 0.8937(2) 0.33582(19) 0.0204(6) Uani 1 1 d . . . . .
C25 C 0.3257(2) 0.9432(2) 0.3323(2) 0.0226(6) Uani 1 1 d . . . . .
H25 H 0.2622 0.8968 0.3418 0.027 Uiso 1 1 calc R U . . .
C26 C 0.2945(3) 0.9764(2) 0.2377(2) 0.0294(7) Uani 1 1 d . . . . .
H26A H 0.3499 1.0313 0.2333 0.044 Uiso 1 1 calc R U . . .
H26B H 0.2256 0.9963 0.2353 0.044 Uiso 1 1 calc R U . . .
H26C H 0.2880 0.9229 0.1843 0.044 Uiso 1 1 calc R U . . .
C27 C 0.3531(3) 1.0314(2) 0.4143(2) 0.0328(8) Uani 1 1 d . . . . .
H27A H 0.3680 1.0103 0.4752 0.049 Uiso 1 1 calc R U . . .
H27B H 0.2922 1.0634 0.4129 0.049 Uiso 1 1 calc R U . . .
H27C H 0.4165 1.0769 0.4072 0.049 Uiso 1 1 calc R U . . .
C28 C 0.1807(2) 0.63595(19) 0.13506(18) 0.0164(6) Uani 1 1 d . . . . .
C29 C 0.1289(2) 0.7207(2) 0.1519(2) 0.0207(6) Uani 1 1 d . . . . .
H29A H 0.1835 0.7783 0.1855 0.031 Uiso 1 1 calc R U . . .
H29B H 0.0746 0.7070 0.1907 0.031 Uiso 1 1 calc R U . . .
H29C H 0.0946 0.7324 0.0906 0.031 Uiso 1 1 calc R U . . .
C30 C 0.1266(2) 0.5356(2) 0.12268(19) 0.0191(6) Uani 1 1 d . . . . .
C31 C 0.0121(2) 0.4983(2) 0.1268(2) 0.0261(7) Uani 1 1 d . . . . .
H31A H -0.0323 0.4854 0.0626 0.039 Uiso 1 1 calc R U . . .
H31B H -0.0123 0.5468 0.1688 0.039 Uiso 1 1 calc R U . . .
H31C H 0.0058 0.4382 0.1517 0.039 Uiso 1 1 calc R U . . .
C32 C 0.2003(2) 0.4770(2) 0.09590(19) 0.0213(6) Uani 1 1 d . . . . .
C33 C 0.1715(3) 0.3696(2) 0.0599(2) 0.0319(8) Uani 1 1 d . . . . .
H33A H 0.1521 0.3558 -0.0099 0.048 Uiso 1 1 calc R U . . .
H33B H 0.1104 0.3410 0.0859 0.048 Uiso 1 1 calc R U . . .
H33C H 0.2331 0.3416 0.0803 0.048 Uiso 1 1 calc R U . . .
C34 C 0.3003(2) 0.5393(2) 0.10142(19) 0.0209(6) Uani 1 1 d . . . . .
C35 C 0.3996(3) 0.5095(2) 0.0788(2) 0.0292(7) Uani 1 1 d . . . . .
H35A H 0.4015 0.4455 0.0940 0.044 Uiso 1 1 calc R U . . .
H35B H 0.4630 0.5568 0.1167 0.044 Uiso 1 1 calc R U . . .
H35C H 0.3996 0.5067 0.0108 0.044 Uiso 1 1 calc R U . . .
C36 C 0.2881(2) 0.63874(19) 0.12432(18) 0.0171(6) Uani 1 1 d . . . . .
C37 C 0.3726(2) 0.7249(2) 0.1231(2) 0.0227(6) Uani 1 1 d . . . . .
H37A H 0.3810 0.7261 0.0573 0.034 Uiso 1 1 calc R U . . .
H37B H 0.4409 0.7209 0.1615 0.034 Uiso 1 1 calc R U . . .
H37C H 0.3514 0.7842 0.1497 0.034 Uiso 1 1 calc R U . . .
C38 C 0.7425(2) 0.20213(19) 1.18316(19) 0.0181(6) Uani 1 1 d . . . . .
C39 C 0.7669(2) 0.2761(2) 1.13530(19) 0.0206(6) Uani 1 1 d . . . . .
C40 C 0.7285(2) 0.3589(2) 1.1463(2) 0.0220(6) Uani 1 1 d . . . . .
C41 C 0.6596(2) 0.3711(2) 1.2071(2) 0.0217(6) Uani 1 1 d . . . . .
C42 C 0.6308(2) 0.3010(2) 1.2578(2) 0.0259(7) Uani 1 1 d . . . . .
C43 C 0.6727(2) 0.2173(2) 1.24436(19) 0.0208(6) Uani 1 1 d . . . . .
C44 C 0.7234(2) 0.0094(2) 1.1027(2) 0.0202(6) Uani 1 1 d . . . . .
C45 C 0.6513(2) 0.0075(2) 1.0197(2) 0.0202(6) Uani 1 1 d . . . . .
C46 C 0.5894(2) -0.0768(2) 0.96035(19) 0.0197(6) Uani 1 1 d . . . . .
C47 C 0.5994(2) -0.1642(2) 0.9841(2) 0.0231(6) Uani 1 1 d . . . . .
C48 C 0.6704(2) -0.1668(2) 1.0644(2) 0.0247(7) Uani 1 1 d . . . . .
C49 C 0.7303(2) -0.0819(2) 1.1199(2) 0.0217(6) Uani 1 1 d . . . . .
C50 C 0.9195(2) 0.12854(19) 1.1658(2) 0.0206(6) Uani 1 1 d . . . . .
C51 C 0.9552(2) 0.1137(2) 1.0806(2) 0.0236(6) Uani 1 1 d . . . . .
C52 C 1.0615(3) 0.1289(2) 1.0745(3) 0.0316(8) Uani 1 1 d . . . . .
C53 C 1.1386(2) 0.1598(2) 1.1555(3) 0.0360(9) Uani 1 1 d . . . . .
C54 C 1.1085(3) 0.1776(2) 1.2421(3) 0.0371(9) Uani 1 1 d . . . . .
C55 C 1.0010(3) 0.1633(2) 1.2449(2) 0.0268(7) Uani 1 1 d . . . . .
C91 C 0.8973(3) 0.0179(2) 0.4896(3) 0.0408(9) Uani 1 1 d . . . . .
C92 C 0.9425(3) 0.0012(2) 0.4114(3) 0.0403(9) Uani 1 1 d . . . . .
B2 B 0.7945(3) 0.1049(2) 1.1799(2) 0.0207(7) Uani 1 1 d . . . . .
N1 N 0.17556(18) 0.67515(15) 0.40596(15) 0.0142(5) Uani 1 1 d . . . . .
N2 N 0.32784(18) 0.76239(15) 0.40150(15) 0.0145(5) Uani 1 1 d . . . . .
F1 F 0.83365(14) 0.26917(12) 1.07227(12) 0.0271(4) Uani 1 1 d . . . . .
F2 F 0.75735(14) 0.42987(12) 1.09800(12) 0.0282(4) Uani 1 1 d . . . . .
F3 F 0.61994(15) 0.45230(13) 1.21751(14) 0.0360(5) Uani 1 1 d . . . . .
F4 F 0.56304(16) 0.31138(15) 1.31760(14) 0.0400(5) Uani 1 1 d . . . . .
F5 F 0.64036(15) 0.15066(12) 1.29573(12) 0.0303(4) Uani 1 1 d . . . . .
F6 F 0.63859(14) 0.09138(12) 0.99250(12) 0.0264(4) Uani 1 1 d . . . . .
F7 F 0.52136(13) -0.07418(13) 0.88081(12) 0.0277(4) Uani 1 1 d . . . . .
F8 F 0.54078(15) -0.24762(12) 0.92741(14) 0.0360(5) Uani 1 1 d . . . . .
F9 F 0.68073(16) -0.25362(12) 1.08606(14) 0.0372(5) Uani 1 1 d . . . . .
F10 F 0.80183(14) -0.09115(12) 1.19633(12) 0.0277(4) Uani 1 1 d . . . . .
F11 F 0.88250(15) 0.08371(13) 0.99750(12) 0.0305(4) Uani 1 1 d . . . . .
F12 F 1.08943(17) 0.11604(14) 0.98804(16) 0.0453(5) Uani 1 1 d . . . . .
F13 F 1.24371(16) 0.17688(16) 1.1505(2) 0.0569(7) Uani 1 1 d . . . . .
F14 F 1.18397(17) 0.20955(15) 1.32290(17) 0.0572(7) Uani 1 1 d . . . . .
F15 F 0.97726(17) 0.18482(13) 1.33259(13) 0.0391(5) Uani 1 1 d . . . . .
Ru1 Ru 0.25688(2) 0.56744(2) 0.24168(2) 0.01631(7) Uani 1 1 d . . . . .
C90 C 0.9562(3) 0.0164(2) 0.5776(3) 0.0427(9) Uani 0.5 1 d . . P A 1
F90 F 0.9186(4) 0.0344(4) 0.6515(4) 0.0691(15) Uani 0.5 1 d . . P A 1
C90A C 0.9562(3) 0.0164(2) 0.5776(3) 0.0427(9) Uani 0.5 1 d . . P A 2
H90A H 0.9254 0.0279 0.6323 0.051 Uiso 0.5 1 calc R U P A 2
H2 H 0.794(2) 0.086(2) 1.255(2) 0.026(8) Uiso 1 1 d . . . . .
H4A H 0.224(3) 0.438(3) 0.471(2) 0.034(9) Uiso 1 1 d . . . . .
H4B H 0.276(2) 0.554(2) 0.490(2) 0.017(7) Uiso 1 1 d . . . . .
H5 H 0.373(3) 0.510(2) 0.388(2) 0.034(9) Uiso 1 1 d . . . . .
H6A H 0.178(3) 0.385(2) 0.257(2) 0.026(8) Uiso 1 1 d . . . . .
H6B H 0.314(3) 0.396(3) 0.252(3) 0.048(11) Uiso 1 1 d . . . . .
H92 H 0.901(3) 0.001(3) 0.349(3) 0.050(11) Uiso 1 1 d . . . . .
H91 H 0.825(3) 0.034(3) 0.483(3) 0.053(12) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.366(3) . ?
C1 N2 1.367(3) . ?
C1 Ru1 2.106(3) . ?
C2 C10 1.396(4) . ?
C2 C3 1.404(4) . ?
C2 N1 1.443(3) . ?
C3 C7 1.389(4) . ?
C3 C4 1.510(4) . ?
C4 C5 1.507(4) . ?
C4 H4A 1.04(3) . ?
C4 H4B 1.07(3) . ?
C5 C6 1.356(5) . ?
C5 Ru1 2.241(3) . ?
C5 H5 1.10(4) . ?
C6 Ru1 2.196(3) . ?
C6 H6A 0.99(3) . ?
C6 H6B 1.04(4) . ?
C7 C8 1.377(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.403(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.518(4) . ?
C11 C13 1.534(4) . ?
C11 C12 1.537(4) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.337(4) . ?
C14 N1 1.393(3) . ?
C14 H14 0.9500 . ?
C15 N2 1.390(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(4) . ?
C16 C24 1.403(4) . ?
C16 N2 1.454(3) . ?
C17 C21 1.402(4) . ?
C17 C18 1.530(4) . ?
C18 C19 1.532(4) . ?
C18 C20 1.532(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.381(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.517(4) . ?
C25 C27 1.533(4) . ?
C25 C26 1.538(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C36 1.416(4) . ?
C28 C30 1.447(4) . ?
C28 C29 1.496(4) . ?
C28 Ru1 2.159(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.440(4) . ?
C30 C31 1.493(4) . ?
C30 Ru1 2.129(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.411(4) . ?
C32 C33 1.499(4) . ?
C32 Ru1 2.224(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.453(4) . ?
C34 C35 1.495(4) . ?
C34 Ru1 2.192(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.495(4) . ?
C36 Ru1 2.175(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.374(4) . ?
C38 C43 1.386(4) . ?
C38 B2 1.651(4) . ?
C39 F1 1.361(3) . ?
C39 C40 1.363(4) . ?
C40 F2 1.355(3) . ?
C40 C41 1.367(4) . ?
C41 F3 1.351(3) . ?
C41 C42 1.369(4) . ?
C42 F4 1.341(3) . ?
C42 C43 1.403(4) . ?
C43 F5 1.350(3) . ?
C44 C49 1.385(4) . ?
C44 C45 1.390(4) . ?
C44 B2 1.636(4) . ?
C45 F6 1.351(3) . ?
C45 C46 1.387(4) . ?
C46 F7 1.341(3) . ?
C46 C47 1.373(4) . ?
C47 F8 1.351(3) . ?
C47 C48 1.368(4) . ?
C48 F9 1.354(3) . ?
C48 C49 1.365(4) . ?
C49 F10 1.362(3) . ?
C50 C55 1.379(4) . ?
C50 C51 1.385(4) . ?
C50 B2 1.643(4) . ?
C51 F11 1.354(3) . ?
C51 C52 1.371(4) . ?
C52 F12 1.354(4) . ?
C52 C53 1.363(5) . ?
C53 F13 1.351(4) . ?
C53 C54 1.374(5) . ?
C54 F14 1.350(4) . ?
C54 C55 1.375(5) . ?
C55 F15 1.357(4) . ?
C91 C92 1.366(6) . ?
C91 C90A 1.380(5) . ?
C91 C90 1.380(5) . ?
C91 H91 1.00(4) . ?
C92 C90A 1.366(6) 2_756 ?
C92 C90 1.366(6) 2_756 ?
C92 H92 0.97(4) . ?
B2 H2 1.17(3) . ?
C90 F90 1.257(6) . ?
C90 C92 1.366(6) 2_756 ?
C90A C92 1.366(6) 2_756 ?
C90A H90A 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
N1 C1 N2 103.4(2) . . ?
N1 C1 Ru1 122.53(18) . . ?
N2 C1 Ru1 133.82(19) . . ?
C10 C2 C3 122.5(2) . . ?
C10 C2 N1 121.1(2) . . ?
C3 C2 N1 116.3(2) . . ?
C7 C3 C2 118.2(3) . . ?
C7 C3 C4 121.2(3) . . ?
C2 C3 C4 120.4(3) . . ?
C5 C4 C3 113.1(3) . . ?
C5 C4 H4A 107.1(19) . . ?
C3 C4 H4A 111.4(19) . . ?
C5 C4 H4B 100.1(16) . . ?
C3 C4 H4B 121.8(16) . . ?
H4A C4 H4B 102(2) . . ?
C6 C5 C4 124.3(3) . . ?
C6 C5 Ru1 70.39(18) . . ?
C4 C5 Ru1 118.3(2) . . ?
C6 C5 H5 117.4(18) . . ?
C4 C5 H5 113.1(18) . . ?
Ru1 C5 H5 104.0(18) . . ?
C5 C6 Ru1 74.05(18) . . ?
C5 C6 H6A 121.7(19) . . ?
Ru1 C6 H6A 108.3(18) . . ?
C5 C6 H6B 113(2) . . ?
Ru1 C6 H6B 108(2) . . ?
H6A C6 H6B 120(3) . . ?
C8 C7 C3 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C3 C7 H7 119.7 . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 121.8(3) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C2 C10 C9 116.5(2) . . ?
C2 C10 C11 124.1(2) . . ?
C9 C10 C11 119.4(2) . . ?
C10 C11 C13 110.0(2) . . ?
C10 C11 C12 113.1(2) . . ?
C13 C11 C12 109.2(2) . . ?
C10 C11 H11 108.1 . . ?
C13 C11 H11 108.1 . . ?
C12 C11 H11 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N1 106.5(2) . . ?
C15 C14 H14 126.7 . . ?
N1 C14 H14 126.7 . . ?
C14 C15 N2 107.3(2) . . ?
C14 C15 H15 126.4 . . ?
N2 C15 H15 126.4 . . ?
C17 C16 C24 122.9(3) . . ?
C17 C16 N2 119.4(2) . . ?
C24 C16 N2 117.7(2) . . ?
C16 C17 C21 117.2(3) . . ?
C16 C17 C18 123.4(3) . . ?
C21 C17 C18 119.3(3) . . ?
C17 C18 C19 111.2(3) . . ?
C17 C18 C20 112.1(3) . . ?
C19 C18 C20 109.6(3) . . ?
C17 C18 H18 107.9 . . ?
C19 C18 H18 107.9 . . ?
C20 C18 H18 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C17 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C17 C21 H21 119.5 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 121.4(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C16 117.1(3) . . ?
C23 C24 C25 118.9(3) . . ?
C16 C24 C25 123.9(2) . . ?
C24 C25 C27 109.0(3) . . ?
C24 C25 C26 113.8(2) . . ?
C27 C25 C26 108.9(2) . . ?
C24 C25 H25 108.3 . . ?
C27 C25 H25 108.3 . . ?
C26 C25 H25 108.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C28 C30 108.2(2) . . ?
C36 C28 C29 126.8(3) . . ?
C30 C28 C29 125.0(3) . . ?
C36 C28 Ru1 71.53(15) . . ?
C30 C28 Ru1 69.15(15) . . ?
C29 C28 Ru1 127.00(18) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C28 107.4(2) . . ?
C32 C30 C31 125.5(3) . . ?
C28 C30 C31 126.8(3) . . ?
C32 C30 Ru1 74.29(17) . . ?
C28 C30 Ru1 71.42(15) . . ?
C31 C30 Ru1 124.45(19) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C30 108.1(2) . . ?
C34 C32 C33 126.5(3) . . ?
C30 C32 C33 125.2(3) . . ?
C34 C32 Ru1 70.16(16) . . ?
C30 C32 Ru1 67.16(15) . . ?
C33 C32 Ru1 132.5(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 C36 108.3(2) . . ?
C32 C34 C35 126.3(3) . . ?
C36 C34 C35 125.1(3) . . ?
C32 C34 Ru1 72.57(16) . . ?
C36 C34 Ru1 69.92(15) . . ?
C35 C34 Ru1 127.6(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C36 C34 107.6(2) . . ?
C28 C36 C37 128.2(2) . . ?
C34 C36 C37 123.7(3) . . ?
C28 C36 Ru1 70.34(15) . . ?
C34 C36 Ru1 71.22(15) . . ?
C37 C36 Ru1 129.75(19) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 114.3(3) . . ?
C39 C38 B2 126.5(3) . . ?
C43 C38 B2 119.1(2) . . ?
F1 C39 C40 115.8(3) . . ?
F1 C39 C38 119.8(3) . . ?
C40 C39 C38 124.4(3) . . ?
F2 C40 C39 121.4(3) . . ?
F2 C40 C41 118.9(3) . . ?
C39 C40 C41 119.7(3) . . ?
F3 C41 C40 120.2(3) . . ?
F3 C41 C42 119.9(3) . . ?
C40 C41 C42 119.9(3) . . ?
F4 C42 C41 120.9(3) . . ?
F4 C42 C43 120.8(3) . . ?
C41 C42 C43 118.3(3) . . ?
F5 C43 C38 121.3(3) . . ?
F5 C43 C42 115.3(3) . . ?
C38 C43 C42 123.4(3) . . ?
C49 C44 C45 113.5(3) . . ?
C49 C44 B2 119.1(3) . . ?
C45 C44 B2 127.4(3) . . ?
F6 C45 C46 116.1(2) . . ?
F6 C45 C44 119.9(3) . . ?
C46 C45 C44 123.9(3) . . ?
F7 C46 C47 120.0(3) . . ?
F7 C46 C45 121.3(3) . . ?
C47 C46 C45 118.7(3) . . ?
F8 C47 C48 120.0(3) . . ?
F8 C47 C46 120.0(3) . . ?
C48 C47 C46 119.9(3) . . ?
F9 C48 C49 121.5(3) . . ?
F9 C48 C47 119.3(3) . . ?
C49 C48 C47 119.2(3) . . ?
F10 C49 C48 115.4(3) . . ?
F10 C49 C44 119.9(3) . . ?
C48 C49 C44 124.7(3) . . ?
C55 C50 C51 113.9(3) . . ?
C55 C50 B2 119.3(3) . . ?
C51 C50 B2 126.8(3) . . ?
F11 C51 C52 116.8(3) . . ?
F11 C51 C50 119.4(3) . . ?
C52 C51 C50 123.8(3) . . ?
F12 C52 C53 120.2(3) . . ?
F12 C52 C51 120.1(3) . . ?
C53 C52 C51 119.7(3) . . ?
F13 C53 C52 120.4(4) . . ?
F13 C53 C54 120.2(3) . . ?
C52 C53 C54 119.3(3) . . ?
F14 C54 C53 120.0(3) . . ?
F14 C54 C55 120.8(4) . . ?
C53 C54 C55 119.1(3) . . ?
F15 C55 C54 115.9(3) . . ?
F15 C55 C50 120.0(3) . . ?
C54 C55 C50 124.1(3) . . ?
C92 C91 C90A 118.4(4) . . ?
C92 C91 C90 118.4(4) . . ?
C92 C91 H91 120(2) . . ?
C90A C91 H91 121(2) . . ?
C90 C91 H91 121(2) . . ?
C91 C92 C90A 119.5(3) . 2_756 ?
C91 C92 C90 119.5(3) . 2_756 ?
C91 C92 H92 119(2) . . ?
C90A C92 H92 122(2) 2_756 . ?
C90 C92 H92 122(2) 2_756 . ?
C44 B2 C50 111.2(2) . . ?
C44 B2 C38 114.7(2) . . ?
C50 B2 C38 111.4(2) . . ?
C44 B2 H2 106.3(16) . . ?
C50 B2 H2 108.5(15) . . ?
C38 B2 H2 104.2(15) . . ?
C1 N1 C14 111.5(2) . . ?
C1 N1 C2 123.7(2) . . ?
C14 N1 C2 124.2(2) . . ?
C1 N2 C15 111.2(2) . . ?
C1 N2 C16 126.8(2) . . ?
C15 N2 C16 121.8(2) . . ?
C1 Ru1 C30 117.06(10) . . ?
C1 Ru1 C28 93.43(10) . . ?
C30 Ru1 C28 39.43(10) . . ?
C1 Ru1 C36 105.64(10) . . ?
C30 Ru1 C36 65.20(10) . . ?
C28 Ru1 C36 38.13(10) . . ?
C1 Ru1 C34 143.09(10) . . ?
C30 Ru1 C34 64.56(11) . . ?
C28 Ru1 C34 64.29(10) . . ?
C36 Ru1 C34 38.87(10) . . ?
C1 Ru1 C6 115.83(11) . . ?
C30 Ru1 C6 101.04(12) . . ?
C28 Ru1 C6 140.19(12) . . ?
C36 Ru1 C6 137.65(11) . . ?
C34 Ru1 C6 98.79(11) . . ?
C1 Ru1 C32 155.18(10) . . ?
C30 Ru1 C32 38.55(11) . . ?
C28 Ru1 C32 64.08(10) . . ?
C36 Ru1 C32 63.73(10) . . ?
C34 Ru1 C32 37.27(11) . . ?
C6 Ru1 C32 80.67(11) . . ?
C1 Ru1 C5 82.02(10) . . ?
C30 Ru1 C5 129.44(12) . . ?
C28 Ru1 C5 162.94(11) . . ?
C36 Ru1 C5 158.82(12) . . ?
C34 Ru1 C5 127.42(11) . . ?
C6 Ru1 C5 35.56(12) . . ?
C32 Ru1 C5 116.24(11) . . ?
F90 C90 C92 117.6(4) . 2_756 ?
F90 C90 C91 120.2(5) . . ?
C92 C90 C91 122.2(4) 2_756 . ?
C92 C90A C91 122.2(4) 2_756 . ?
C92 C90A H90A 118.9 2_756 . ?
C91 C90A H90A 118.9 . . ?

_refine_diff_density_max         1.532
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_hj3052
_database_code_depnum_ccdc_archive 'CCDC 1842933'
_audit_update_record             
;
2018-07-05 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            hj3052
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H34 B F15 N2 Ru, C5 H12'
_chemical_formula_sum            'C52 H46 B F15 N2 Ru'
_chemical_formula_weight         1095.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.4693(19)
_cell_length_b                   16.581(2)
_cell_length_c                   21.200(3)
_cell_angle_alpha                78.787(2)
_cell_angle_beta                 88.279(2)
_cell_angle_gamma                63.664(2)
_cell_volume                     4770.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3707
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      23.06

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             2224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.426
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8235
_exptl_absorpt_correction_T_max  0.9144
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            34938
_diffrn_reflns_av_unetI/netI     0.2403
_diffrn_reflns_av_R_equivalents  0.1321
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.399
_diffrn_reflns_theta_max         25.396
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             16719
_reflns_number_gt                7155
_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       'Bruker APEX2 v. 2011.4'
_computing_cell_refinement       'Bruker APEX2 v. 2011.4'
_computing_data_reduction        'Bruker APEX2 v. 2011.4'
_computing_structure_solution    'Superflip V04/17/13'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX

_refine_special_details          
;  
The hydrogen atoms attached to C4 (H4a-b) were found from the difference  
electron density map and refined independently and isotropically. The analagous 
hydrogen atoms on the second copy of the molecule in the asymmetric unit 
(H54a, H54b) could also be found but their independent refinement was unstable. 
Thus, these, along with all other hydrogen atoms were included at their 
geometrically-expected positions and refined using a riding model.  

One pentane molecule (C200-204) is especially disordered.  Attempting to 
model it as partially occupied did not significantly improve the model. 

A few originally NPD atoms were gently restrained with the ISOR flag.
 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0944P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16719
_refine_ls_number_parameters     1303
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.2124
_refine_ls_R_factor_gt           0.0913
_refine_ls_wR_factor_ref         0.2473
_refine_ls_wR_factor_gt          0.1877
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8356(7) 0.7254(7) 0.1323(4) 0.022(2) Uani 1 1 d . . . . .
C2 C 0.9739(7) 0.7428(7) 0.1027(4) 0.023(2) Uani 1 1 d . . . . .
C3 C 0.9367(6) 0.8069(6) 0.0447(4) 0.017(2) Uani 1 1 d . . . . .
C4 C 0.8623(8) 0.8031(7) 0.0017(4) 0.019(2) Uani 1 1 d . . . . .
C5 C 0.9790(7) 0.8665(7) 0.0252(5) 0.027(3) Uani 1 1 d . . . . .
H5 H 0.9565 0.9097 -0.0144 0.033 Uiso 1 1 calc R U . . .
C6 C 1.0515(8) 0.8637(8) 0.0618(5) 0.032(3) Uani 1 1 d . . . . .
H6 H 1.0779 0.9057 0.0482 0.039 Uiso 1 1 calc R U . . .
C7 C 1.0867(9) 0.7993(8) 0.1189(5) 0.045(3) Uani 1 1 d . . . . .
H7 H 1.1375 0.7978 0.1440 0.054 Uiso 1 1 calc R U . . .
C8 C 1.0492(9) 0.7364(9) 0.1406(5) 0.041(3) Uani 1 1 d . . . . .
C9 C 1.0871(9) 0.6683(9) 0.2042(5) 0.059(4) Uani 1 1 d . . . . .
H9A H 1.0330 0.6732 0.2310 0.088 Uiso 1 1 calc R U . . .
H9B H 1.1321 0.6818 0.2265 0.088 Uiso 1 1 calc R U . . .
H9C H 1.1208 0.6058 0.1960 0.088 Uiso 1 1 calc R U . . .
C10 C 0.9669(9) 0.5871(7) 0.1360(5) 0.032(3) Uani 1 1 d . . . . .
H10 H 1.0313 0.5431 0.1326 0.038 Uiso 1 1 calc R U . . .
C11 C 0.8924(8) 0.5705(7) 0.1526(5) 0.029(3) Uani 1 1 d . . . . .
H11 H 0.8941 0.5115 0.1642 0.035 Uiso 1 1 calc R U . . .
C12 C 0.7137(7) 0.6676(7) 0.1662(5) 0.026(3) Uani 1 1 d . . . . .
C13 C 0.6404(8) 0.7016(7) 0.1186(5) 0.028(3) Uani 1 1 d . . . . .
C14 C 0.6597(8) 0.7223(7) 0.0477(4) 0.033(3) Uani 1 1 d . . . . .
H14A H 0.6607 0.7822 0.0374 0.050 Uiso 1 1 calc R U . . .
H14B H 0.6085 0.7237 0.0208 0.050 Uiso 1 1 calc R U . . .
H14C H 0.7223 0.6745 0.0394 0.050 Uiso 1 1 calc R U . . .
C15 C 0.5490(8) 0.7192(7) 0.1378(6) 0.041(3) Uani 1 1 d . . . . .
H15 H 0.4967 0.7424 0.1063 0.050 Uiso 1 1 calc R U . . .
C16 C 0.5324(10) 0.7031(8) 0.2032(7) 0.050(4) Uani 1 1 d . . . . .
H16 H 0.4685 0.7186 0.2160 0.060 Uiso 1 1 calc R U . . .
C17 C 0.6090(9) 0.6644(8) 0.2492(6) 0.040(3) Uani 1 1 d . . . . .
H17 H 0.5972 0.6505 0.2932 0.048 Uiso 1 1 calc R U . . .
C18 C 0.7005(8) 0.6459(7) 0.2329(5) 0.029(3) Uani 1 1 d . . . . .
C19 C 0.7811(8) 0.6048(8) 0.2831(5) 0.042(3) Uani 1 1 d . . . . .
H19A H 0.7548 0.6072 0.3258 0.063 Uiso 1 1 calc R U . . .
H19B H 0.8192 0.6394 0.2765 0.063 Uiso 1 1 calc R U . . .
H19C H 0.8224 0.5407 0.2804 0.063 Uiso 1 1 calc R U . . .
C20 C 0.7257(10) 0.9108(7) 0.1863(5) 0.044(3) Uani 1 1 d . . . . .
C21 C 0.7299(11) 0.8523(8) 0.2494(5) 0.067(4) Uani 1 1 d . . . . .
H21A H 0.6979 0.8912 0.2806 0.101 Uiso 1 1 calc R U . . .
H21B H 0.7975 0.8120 0.2645 0.101 Uiso 1 1 calc R U . . .
H21C H 0.6969 0.8149 0.2450 0.101 Uiso 1 1 calc R U . . .
C22 C 0.6548(8) 0.9428(7) 0.1356(5) 0.032(3) Uani 1 1 d . . . . .
C23 C 0.5633(8) 0.9268(8) 0.1372(7) 0.057(4) Uani 1 1 d . . . . .
H23A H 0.5754 0.8701 0.1682 0.086 Uiso 1 1 calc R U . . .
H23B H 0.5477 0.9213 0.0943 0.086 Uiso 1 1 calc R U . . .
H23C H 0.5090 0.9787 0.1502 0.086 Uiso 1 1 calc R U . . .
C24 C 0.6726(8) 1.0049(7) 0.0851(5) 0.034(3) Uani 1 1 d . . . . .
C25 C 0.6092(8) 1.0560(8) 0.0248(5) 0.047(3) Uani 1 1 d . . . . .
H25A H 0.5480 1.1037 0.0351 0.070 Uiso 1 1 calc R U . . .
H25B H 0.5964 1.0132 0.0051 0.070 Uiso 1 1 calc R U . . .
H25C H 0.6416 1.0846 -0.0055 0.070 Uiso 1 1 calc R U . . .
C26 C 0.7572(8) 1.0090(7) 0.1062(6) 0.036(3) Uani 1 1 d . . . . .
C27 C 0.8002(9) 1.0682(8) 0.0707(6) 0.054(4) Uani 1 1 d . . . . .
H27A H 0.7782 1.1244 0.0879 0.081 Uiso 1 1 calc R U . . .
H27B H 0.7798 1.0843 0.0248 0.081 Uiso 1 1 calc R U . . .
H27C H 0.8709 1.0347 0.0761 0.081 Uiso 1 1 calc R U . . .
C28 C 0.7915(9) 0.9496(8) 0.1679(6) 0.045(3) Uani 1 1 d . U . . .
C29 C 0.8798(10) 0.9311(9) 0.2074(6) 0.069(4) Uani 1 1 d . . . . .
H29A H 0.9330 0.9242 0.1793 0.103 Uiso 1 1 calc R U . . .
H29B H 0.8983 0.8745 0.2400 0.103 Uiso 1 1 calc R U . . .
H29C H 0.8656 0.9826 0.2288 0.103 Uiso 1 1 calc R U . . .
C30 C 0.8647(7) 0.8955(6) -0.1272(5) 0.020(2) Uani 1 1 d . . . . .
C31 C 0.8131(8) 0.9827(7) -0.1149(5) 0.031(3) Uani 1 1 d . . . . .
C32 C 0.7901(8) 1.0628(7) -0.1623(6) 0.035(3) Uani 1 1 d . . . . .
C33 C 0.8213(9) 1.0564(8) -0.2220(6) 0.038(3) Uani 1 1 d . . . . .
C34 C 0.8712(8) 0.9729(8) -0.2384(5) 0.034(3) Uani 1 1 d . . . . .
C35 C 0.8909(7) 0.8934(7) -0.1889(5) 0.024(2) Uani 1 1 d . . . . .
C36 C 0.8176(6) 0.7600(6) -0.1048(4) 0.014(2) Uani 1 1 d . U . . .
C37 C 0.7182(7) 0.8089(6) -0.1034(4) 0.019(2) Uani 1 1 d . U . . .
C38 C 0.6516(8) 0.7833(7) -0.1252(5) 0.027(2) Uani 1 1 d . . . . .
C39 C 0.6846(7) 0.7074(7) -0.1508(5) 0.027(3) Uani 1 1 d . . . . .
C40 C 0.7822(7) 0.6579(7) -0.1559(5) 0.025(2) Uani 1 1 d . . . . .
C41 C 0.8441(7) 0.6875(6) -0.1347(4) 0.018(2) Uani 1 1 d . U . . .
C42 C 1.0030(7) 0.7250(6) -0.0694(4) 0.017(2) Uani 1 1 d . . . . .
C43 C 1.0342(7) 0.6344(6) -0.0343(4) 0.016(2) Uani 1 1 d . . . . .
C44 C 1.1291(7) 0.5712(7) -0.0202(5) 0.023(2) Uani 1 1 d . . . . .
C45 C 1.2011(8) 0.5958(7) -0.0398(5) 0.030(3) Uani 1 1 d . . . . .
C46 C 1.1756(8) 0.6837(7) -0.0736(4) 0.024(2) Uani 1 1 d . . . . .
C47 C 1.0798(7) 0.7448(6) -0.0855(4) 0.018(2) Uani 1 1 d . . . . .
C51 C 0.6132(8) 0.3092(7) 0.3533(4) 0.025(2) Uani 1 1 d . . . . .
C52 C 0.4842(8) 0.2852(7) 0.3966(5) 0.028(3) Uani 1 1 d . . . . .
C53 C 0.5387(7) 0.2113(7) 0.4477(4) 0.023(2) Uani 1 1 d . . . . .
C54 C 0.6228(8) 0.2049(7) 0.4829(4) 0.029(3) Uani 1 1 d . . . . .
H54A H 0.6330 0.2596 0.4648 0.035 Uiso 1 1 calc R U . . .
H54B H 0.6808 0.1501 0.4754 0.035 Uiso 1 1 calc R U . . .
C55 C 0.5006(8) 0.1474(7) 0.4655(5) 0.032(3) Uani 1 1 d . . . . .
H55 H 0.5357 0.0935 0.4971 0.038 Uiso 1 1 calc R U . . .
C56 C 0.4144(8) 0.1605(8) 0.4384(5) 0.035(3) Uani 1 1 d . . . . .
H56 H 0.3895 0.1176 0.4537 0.042 Uiso 1 1 calc R U . . .
C57 C 0.3642(8) 0.2336(8) 0.3902(5) 0.037(3) Uani 1 1 d . . . . .
H57 H 0.3061 0.2395 0.3716 0.044 Uiso 1 1 calc R U . . .
C58 C 0.3954(8) 0.2997(7) 0.3675(5) 0.034(3) Uani 1 1 d . . . . .
C59 C 0.3412(8) 0.3806(8) 0.3150(5) 0.047(3) Uani 1 1 d . . . . .
H59A H 0.2880 0.3738 0.2965 0.070 Uiso 1 1 calc R U . . .
H59B H 0.3848 0.3844 0.2814 0.070 Uiso 1 1 calc R U . . .
H59C H 0.3150 0.4367 0.3325 0.070 Uiso 1 1 calc R U . . .
C60 C 0.4898(8) 0.4430(7) 0.3695(5) 0.036(3) Uani 1 1 d . . . . .
H60 H 0.4299 0.4846 0.3825 0.043 Uiso 1 1 calc R U . . .
C61 C 0.5600(8) 0.4620(7) 0.3445(5) 0.032(3) Uani 1 1 d . . . . .
H61 H 0.5582 0.5211 0.3348 0.039 Uiso 1 1 calc R U . . .
C62 C 0.7250(9) 0.3712(7) 0.3086(5) 0.033(3) Uani 1 1 d . . . . .
C63 C 0.8063(8) 0.3353(7) 0.3481(5) 0.034(3) Uani 1 1 d . . . . .
C64 C 0.8061(8) 0.3014(7) 0.4200(5) 0.042(3) Uani 1 1 d . . . . .
H64A H 0.7456 0.3422 0.4361 0.063 Uiso 1 1 calc R U . . .
H64B H 0.8608 0.3011 0.4423 0.063 Uiso 1 1 calc R U . . .
H64C H 0.8119 0.2389 0.4279 0.063 Uiso 1 1 calc R U . . .
C65 C 0.8954(9) 0.3244(7) 0.3231(6) 0.047(3) Uani 1 1 d . . . . .
H65 H 0.9532 0.2985 0.3499 0.057 Uiso 1 1 calc R U . . .
C66 C 0.8941(11) 0.3539(8) 0.2560(6) 0.052(4) Uani 1 1 d . . . . .
H66 H 0.9532 0.3452 0.2369 0.062 Uiso 1 1 calc R U . . .
C67 C 0.8113(10) 0.3943(8) 0.2179(6) 0.046(3) Uani 1 1 d . . . . .
H67 H 0.8129 0.4169 0.1734 0.056 Uiso 1 1 calc R U . . .
C68 C 0.7244(9) 0.4034(7) 0.2425(6) 0.038(3) Uani 1 1 d . . . . .
C69 C 0.6346(9) 0.4474(8) 0.1987(5) 0.049(3) Uani 1 1 d . . . . .
H69A H 0.5985 0.4110 0.2079 0.074 Uiso 1 1 calc R U . . .
H69B H 0.6521 0.4504 0.1538 0.074 Uiso 1 1 calc R U . . .
H69C H 0.5943 0.5097 0.2057 0.074 Uiso 1 1 calc R U . . .
C70 C 0.6755(9) 0.1412(8) 0.2724(5) 0.040(3) Uani 1 1 d . . . . .
C71 C 0.6370(9) 0.2063(8) 0.2104(5) 0.053(4) Uani 1 1 d . . . . .
H71A H 0.6439 0.1721 0.1762 0.080 Uiso 1 1 calc R U . . .
H71B H 0.6730 0.2427 0.2008 0.080 Uiso 1 1 calc R U . . .
H71C H 0.5685 0.2473 0.2132 0.080 Uiso 1 1 calc R U . . .
C72 C 0.7669(8) 0.1134(7) 0.3063(6) 0.034(3) Uani 1 1 d . . . . .
C73 C 0.8420(9) 0.1443(8) 0.2816(6) 0.059(4) Uani 1 1 d . . . . .
H73A H 0.8864 0.1342 0.3175 0.089 Uiso 1 1 calc R U . . .
H73B H 0.8101 0.2098 0.2617 0.089 Uiso 1 1 calc R U . . .
H73C H 0.8783 0.1089 0.2496 0.089 Uiso 1 1 calc R U . . .
C74 C 0.7776(9) 0.0472(8) 0.3620(6) 0.042(3) Uani 1 1 d . . . . .
C75 C 0.8645(9) -0.0035(8) 0.4049(7) 0.066(4) Uani 1 1 d . . . . .
H75A H 0.9123 -0.0532 0.3858 0.099 Uiso 1 1 calc R U . . .
H75B H 0.8485 -0.0297 0.4465 0.099 Uiso 1 1 calc R U . . .
H75C H 0.8914 0.0380 0.4113 0.099 Uiso 1 1 calc R U . . .
C76 C 0.6997(9) 0.0237(7) 0.3618(6) 0.039(3) Uani 1 1 d . . . . .
C77 C 0.6836(10) -0.0497(7) 0.4085(5) 0.053(4) Uani 1 1 d . . . . .
H77A H 0.6149 -0.0261 0.4170 0.080 Uiso 1 1 calc R U . . .
H77B H 0.7221 -0.0661 0.4489 0.080 Uiso 1 1 calc R U . . .
H77C H 0.7033 -0.1043 0.3896 0.080 Uiso 1 1 calc R U . . .
C78 C 0.6325(9) 0.0853(7) 0.3087(5) 0.037(3) Uani 1 1 d . . . . .
C79 C 0.5367(9) 0.0930(8) 0.2903(5) 0.050(3) Uani 1 1 d . . . . .
H79A H 0.5427 0.0626 0.2540 0.075 Uiso 1 1 calc R U . . .
H79B H 0.4903 0.1579 0.2779 0.075 Uiso 1 1 calc R U . . .
H79C H 0.5139 0.0633 0.3271 0.075 Uiso 1 1 calc R U . . .
C80 C 0.6471(7) 0.0936(6) 0.6084(4) 0.021(2) Uani 1 1 d . . . . .
C81 C 0.7025(8) 0.0112(7) 0.5901(5) 0.029(3) Uani 1 1 d . . . . .
C82 C 0.7357(8) -0.0727(6) 0.6316(5) 0.028(3) Uani 1 1 d . . . . .
C83 C 0.7102(8) -0.0794(7) 0.6928(5) 0.031(3) Uani 1 1 d . . . . .
C84 C 0.6554(8) 0.0004(8) 0.7147(5) 0.032(3) Uani 1 1 d . . . . .
C85 C 0.6281(7) 0.0837(6) 0.6735(5) 0.023(2) Uani 1 1 d . . . . .
C86 C 0.6903(8) 0.2317(6) 0.5895(4) 0.024(2) Uani 1 1 d . . . . .
C87 C 0.7853(9) 0.1934(7) 0.5739(5) 0.037(3) Uani 1 1 d . . . . .
C88 C 0.8540(9) 0.2186(8) 0.5922(6) 0.045(3) Uani 1 1 d . . . . .
C89 C 0.8268(10) 0.2824(9) 0.6308(6) 0.045(3) Uani 1 1 d . . . . .
C90 C 0.7338(9) 0.3210(8) 0.6506(5) 0.037(3) Uani 1 1 d . . . . .
C91 C 0.6700(9) 0.2946(7) 0.6286(5) 0.031(3) Uani 1 1 d . . . . .
C92 C 0.5002(8) 0.2695(6) 0.5680(4) 0.024(2) Uani 1 1 d . . . . .
C93 C 0.4263(8) 0.2474(7) 0.5855(4) 0.026(2) Uani 1 1 d . . . . .
C94 C 0.3281(9) 0.3083(8) 0.5768(5) 0.034(3) Uani 1 1 d . . . . .
C95 C 0.3002(9) 0.3980(8) 0.5490(5) 0.035(3) Uani 1 1 d . . . . .
C96 C 0.3699(8) 0.4267(7) 0.5308(5) 0.032(3) Uani 1 1 d . . . . .
C97 C 0.4655(8) 0.3625(7) 0.5403(5) 0.027(2) Uani 1 1 d . . . . .
C100 C 0.3398(15) 0.5411(11) 0.1390(8) 0.122(8) Uani 1 1 d . . . . .
H10A H 0.3345 0.5198 0.1847 0.182 Uiso 1 1 calc R U . . .
H10B H 0.2806 0.5545 0.1145 0.182 Uiso 1 1 calc R U . . .
H10C H 0.3952 0.4931 0.1233 0.182 Uiso 1 1 calc R U . . .
C101 C 0.3528(12) 0.6214(10) 0.1310(7) 0.076(5) Uani 1 1 d . . . . .
H10D H 0.4112 0.6059 0.1582 0.091 Uiso 1 1 calc R U . . .
H10E H 0.2973 0.6669 0.1494 0.091 Uiso 1 1 calc R U . . .
C102 C 0.3638(11) 0.6720(11) 0.0619(8) 0.085(5) Uani 1 1 d . . . . .
H10F H 0.3078 0.6875 0.0323 0.102 Uiso 1 1 calc R U . . .
H10G H 0.3669 0.7295 0.0648 0.102 Uiso 1 1 calc R U . . .
C103 C 0.4515(12) 0.6102(10) 0.0386(8) 0.085(5) Uani 1 1 d . . . . .
H10H H 0.4471 0.5542 0.0331 0.103 Uiso 1 1 calc R U . . .
H10I H 0.5072 0.5919 0.0692 0.103 Uiso 1 1 calc R U . . .
C104 C 0.4646(11) 0.6664(9) -0.0312(7) 0.073(5) Uani 1 1 d . . . . .
H10J H 0.5239 0.6269 -0.0492 0.110 Uiso 1 1 calc R U . . .
H10K H 0.4090 0.6841 -0.0609 0.110 Uiso 1 1 calc R U . . .
H10L H 0.4687 0.7217 -0.0249 0.110 Uiso 1 1 calc R U . . .
C200 C 0.964(2) 0.668(2) 0.4640(11) 0.205(15) Uani 1 1 d . . . . .
H20A H 0.9479 0.7201 0.4275 0.307 Uiso 1 1 calc R U . . .
H20B H 1.0332 0.6402 0.4762 0.307 Uiso 1 1 calc R U . . .
H20C H 0.9475 0.6226 0.4516 0.307 Uiso 1 1 calc R U . . .
C201 C 0.9150(16) 0.6976(19) 0.5126(13) 0.161(11) Uani 1 1 d . . . . .
H20D H 0.8454 0.7278 0.4986 0.193 Uiso 1 1 calc R U . . .
H20E H 0.9308 0.7453 0.5232 0.193 Uiso 1 1 calc R U . . .
C202 C 0.933(2) 0.6154(18) 0.5833(18) 0.27(2) Uani 1 1 d . . . . .
H20I H 1.0042 0.5825 0.5904 0.330 Uiso 1 1 calc R U . . .
H20J H 0.9110 0.6529 0.6170 0.330 Uiso 1 1 calc R U . . .
C203 C 0.905(3) 0.547(3) 0.604(2) 0.30(2) Uani 1 1 d . U . . .
H20K H 0.8335 0.5726 0.6030 0.362 Uiso 1 1 calc R U . . .
H20L H 0.9296 0.5003 0.5766 0.362 Uiso 1 1 calc R U . . .
C204 C 0.9423(15) 0.5094(18) 0.6637(13) 0.196(13) Uani 1 1 d . . . . .
H20F H 0.9247 0.4598 0.6812 0.294 Uiso 1 1 calc R U . . .
H20G H 1.0129 0.4843 0.6640 0.294 Uiso 1 1 calc R U . . .
H20H H 0.9173 0.5562 0.6903 0.294 Uiso 1 1 calc R U . . .
B1 B 0.8875(8) 0.7998(7) -0.0748(5) 0.020(3) Uani 1 1 d . . . . .
B2 B 0.6128(9) 0.1978(8) 0.5633(5) 0.022(3) Uani 1 1 d . . . . .
N1 N 0.9323(6) 0.6801(6) 0.1249(3) 0.0204(19) Uani 1 1 d . . . . .
N2 N 0.8119(6) 0.6531(5) 0.1502(4) 0.023(2) Uani 1 1 d . . . . .
N3 N 0.5226(6) 0.3494(5) 0.3727(4) 0.025(2) Uani 1 1 d . . . . .
N4 N 0.6373(7) 0.3801(6) 0.3347(4) 0.030(2) Uani 1 1 d . . . . .
F1 F 0.7799(4) 0.9967(4) -0.0556(3) 0.0375(16) Uani 1 1 d . . . . .
F2 F 0.7358(4) 1.1459(4) -0.1466(3) 0.0483(18) Uani 1 1 d . . . . .
F3 F 0.8005(5) 1.1338(4) -0.2667(3) 0.059(2) Uani 1 1 d . . . . .
F4 F 0.9021(5) 0.9646(5) -0.2972(3) 0.0508(19) Uani 1 1 d . . . . .
F5 F 0.9397(4) 0.8133(4) -0.2079(2) 0.0314(14) Uani 1 1 d . . . . .
F6 F 0.6790(4) 0.8863(4) -0.0779(3) 0.0274(14) Uani 1 1 d . . . . .
F7 F 0.5560(4) 0.8338(4) -0.1214(3) 0.0364(15) Uani 1 1 d . . . . .
F8 F 0.6216(4) 0.6812(4) -0.1734(3) 0.0404(16) Uani 1 1 d . . . . .
F9 F 0.8152(4) 0.5834(4) -0.1835(3) 0.0360(15) Uani 1 1 d . . . . .
F10 F 0.9385(4) 0.6355(4) -0.1442(2) 0.0267(14) Uani 1 1 d . . . . .
F11 F 0.9682(4) 0.6045(3) -0.0130(2) 0.0243(13) Uani 1 1 d . . . . .
F12 F 1.1523(4) 0.4859(4) 0.0133(3) 0.0329(15) Uani 1 1 d . . . . .
F13 F 1.2954(4) 0.5336(4) -0.0287(3) 0.0379(16) Uani 1 1 d . . . . .
F14 F 1.2456(4) 0.7085(4) -0.0949(3) 0.0324(15) Uani 1 1 d . . . . .
F15 F 1.0635(4) 0.8300(3) -0.1177(2) 0.0256(13) Uani 1 1 d . . . . .
F16 F 0.7294(5) 0.0096(4) 0.5290(3) 0.0432(17) Uani 1 1 d . . . . .
F17 F 0.7915(5) -0.1503(4) 0.6097(3) 0.0439(17) Uani 1 1 d . . . . .
F18 F 0.7400(4) -0.1608(4) 0.7336(3) 0.0410(17) Uani 1 1 d . . . . .
F19 F 0.6332(4) -0.0023(4) 0.7771(3) 0.0392(16) Uani 1 1 d . . . . .
F20 F 0.5773(4) 0.1600(4) 0.6984(2) 0.0319(15) Uani 1 1 d . . . . .
F21 F 0.8172(4) 0.1279(4) 0.5374(3) 0.0454(17) Uani 1 1 d . . . . .
F22 F 0.9437(5) 0.1830(5) 0.5702(4) 0.069(2) Uani 1 1 d . . . . .
F23 F 0.8937(5) 0.3084(5) 0.6492(3) 0.061(2) Uani 1 1 d . . . . .
F24 F 0.7107(5) 0.3817(4) 0.6889(3) 0.0490(18) Uani 1 1 d . . . . .
F25 F 0.5812(4) 0.3342(4) 0.6520(3) 0.0357(15) Uani 1 1 d . . . . .
F26 F 0.4456(4) 0.1586(4) 0.6100(3) 0.0313(15) Uani 1 1 d . . . . .
F27 F 0.2615(4) 0.2788(4) 0.5949(3) 0.0418(16) Uani 1 1 d . . . . .
F28 F 0.2075(5) 0.4592(4) 0.5416(3) 0.0459(17) Uani 1 1 d . . . . .
F29 F 0.3442(5) 0.5153(4) 0.5032(3) 0.0418(17) Uani 1 1 d . . . . .
F30 F 0.5302(4) 0.3966(4) 0.5191(2) 0.0311(14) Uani 1 1 d . . . . .
Ru1 Ru 0.79242(7) 0.86475(6) 0.10357(4) 0.0282(3) Uani 1 1 d . . . . .
Ru2 Ru 0.65477(7) 0.16947(6) 0.36799(4) 0.0300(3) Uani 1 1 d . . . . .
H4A H 0.798(7) 0.853(7) 0.005(4) 0.03(3) Uiso 1 1 d . . . . .
H4B H 0.861(6) 0.751(6) 0.017(4) 0.02(2) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.364(12) . ?
C1 N2 1.388(11) . ?
C1 Ru1 2.064(10) . ?
C2 C8 1.387(13) . ?
C2 C3 1.402(12) . ?
C2 N1 1.451(11) . ?
C3 C5 1.405(12) . ?
C3 C4 1.519(13) . ?
C3 Ru1 2.420(9) . ?
C4 B1 1.662(14) . ?
C4 Ru1 2.572(10) . ?
C4 H4A 0.99(10) . ?
C4 H4B 0.88(8) . ?
C5 C6 1.362(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.405(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.518(14) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.321(13) . ?
C10 N1 1.362(12) . ?
C10 H10 0.9500 . ?
C11 N2 1.375(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(14) . ?
C12 C18 1.421(13) . ?
C12 N2 1.469(11) . ?
C13 C15 1.378(14) . ?
C13 C14 1.526(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.398(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.359(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.482(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.405(15) . ?
C20 C28 1.436(16) . ?
C20 C21 1.476(14) . ?
C20 Ru1 2.107(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.446(14) . ?
C22 C23 1.549(14) . ?
C22 Ru1 2.117(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.428(15) . ?
C24 C25 1.495(15) . ?
C24 Ru1 2.204(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.428(15) . ?
C26 C27 1.496(13) . ?
C26 Ru1 2.216(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.502(16) . ?
C28 Ru1 2.137(11) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.360(13) . ?
C30 C31 1.381(13) . ?
C30 B1 1.649(13) . ?
C31 F1 1.366(12) . ?
C31 C32 1.408(13) . ?
C32 C33 1.348(16) . ?
C32 F2 1.360(12) . ?
C33 F3 1.352(11) . ?
C33 C34 1.361(15) . ?
C34 F4 1.333(12) . ?
C34 C35 1.434(13) . ?
C35 F5 1.341(11) . ?
C36 C41 1.363(12) . ?
C36 C37 1.387(12) . ?
C36 B1 1.686(14) . ?
C37 F6 1.366(10) . ?
C37 C38 1.397(13) . ?
C38 F7 1.347(11) . ?
C38 C39 1.347(14) . ?
C39 F8 1.361(10) . ?
C39 C40 1.375(13) . ?
C40 F9 1.354(10) . ?
C40 C41 1.374(13) . ?
C41 F10 1.360(10) . ?
C42 C47 1.384(12) . ?
C42 C43 1.409(12) . ?
C42 B1 1.654(14) . ?
C43 F11 1.351(9) . ?
C43 C44 1.372(13) . ?
C44 F12 1.346(10) . ?
C44 C45 1.373(13) . ?
C45 F13 1.356(11) . ?
C45 C46 1.377(13) . ?
C46 F14 1.357(10) . ?
C46 C47 1.370(13) . ?
C47 F15 1.358(9) . ?
C51 N3 1.349(12) . ?
C51 N4 1.371(11) . ?
C51 Ru2 2.071(10) . ?
C52 C53 1.418(13) . ?
C52 C58 1.425(14) . ?
C52 N3 1.440(12) . ?
C53 C55 1.414(12) . ?
C53 C54 1.471(13) . ?
C53 Ru2 2.394(10) . ?
C54 B2 1.695(14) . ?
C54 Ru2 2.597(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.376(14) . ?
C55 H55 0.9500 . ?
C56 C57 1.359(14) . ?
C56 H56 0.9500 . ?
C57 C58 1.384(13) . ?
C57 H57 0.9500 . ?
C58 C59 1.489(13) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.328(14) . ?
C60 N3 1.391(12) . ?
C60 H60 0.9500 . ?
C61 N4 1.404(12) . ?
C61 H61 0.9500 . ?
C62 C63 1.358(14) . ?
C62 C68 1.398(14) . ?
C62 N4 1.406(13) . ?
C63 C65 1.411(15) . ?
C63 C64 1.518(14) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.408(16) . ?
C65 H65 0.9500 . ?
C66 C67 1.354(16) . ?
C66 H66 0.9500 . ?
C67 C68 1.382(15) . ?
C67 H67 0.9500 . ?
C68 C69 1.496(15) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C72 1.443(15) . ?
C70 C78 1.460(14) . ?
C70 C71 1.473(14) . ?
C70 Ru2 2.151(10) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C74 1.405(14) . ?
C72 C73 1.508(13) . ?
C72 Ru2 2.118(10) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C76 1.421(15) . ?
C74 C75 1.454(15) . ?
C74 Ru2 2.098(12) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C78 1.438(15) . ?
C76 C77 1.521(14) . ?
C76 Ru2 2.229(10) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.488(15) . ?
C78 Ru2 2.187(11) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.378(13) . ?
C80 C85 1.398(13) . ?
C80 B2 1.659(13) . ?
C81 F16 1.350(11) . ?
C81 C82 1.375(13) . ?
C82 C83 1.341(14) . ?
C82 F17 1.356(11) . ?
C83 F18 1.342(11) . ?
C83 C84 1.381(14) . ?
C84 F19 1.354(11) . ?
C84 C85 1.372(13) . ?
C85 F20 1.358(11) . ?
C86 C87 1.377(14) . ?
C86 C91 1.381(13) . ?
C86 B2 1.679(14) . ?
C87 F21 1.359(12) . ?
C87 C88 1.394(15) . ?
C88 F22 1.354(13) . ?
C88 C89 1.372(16) . ?
C89 F23 1.377(12) . ?
C89 C90 1.380(16) . ?
C90 F24 1.335(12) . ?
C90 C91 1.368(14) . ?
C91 F25 1.360(12) . ?
C92 C93 1.370(13) . ?
C92 C97 1.394(13) . ?
C92 B2 1.629(16) . ?
C93 F26 1.359(10) . ?
C93 C94 1.394(14) . ?
C94 F27 1.341(11) . ?
C94 C95 1.360(14) . ?
C95 F28 1.331(12) . ?
C95 C96 1.377(14) . ?
C96 F29 1.349(11) . ?
C96 C97 1.378(14) . ?
C97 F30 1.378(10) . ?
C100 C101 1.412(17) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 C102 1.58(2) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C102 C103 1.435(19) . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C103 C104 1.65(2) . ?
C103 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C200 C201 1.30(3) . ?
C200 H20A 0.9800 . ?
C200 H20B 0.9800 . ?
C200 H20C 0.9800 . ?
C201 C202 1.75(4) . ?
C201 H20D 0.9900 . ?
C201 H20E 0.9900 . ?
C202 C203 1.38(4) . ?
C202 H20I 0.9900 . ?
C202 H20J 0.9900 . ?
C203 C204 1.32(4) . ?
C203 H20K 0.9900 . ?
C203 H20L 0.9900 . ?
C204 H20F 0.9800 . ?
C204 H20G 0.9800 . ?
C204 H20H 0.9800 . ?
Ru1 H4A 2.12(9) . ?

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
N1 C1 N2 101.6(8) . . ?
N1 C1 Ru1 108.5(6) . . ?
N2 C1 Ru1 149.4(8) . . ?
C8 C2 C3 123.1(9) . . ?
C8 C2 N1 117.8(9) . . ?
C3 C2 N1 119.1(8) . . ?
C2 C3 C5 117.1(8) . . ?
C2 C3 C4 120.4(8) . . ?
C5 C3 C4 122.1(8) . . ?
C2 C3 Ru1 82.6(6) . . ?
C5 C3 Ru1 116.4(6) . . ?
C4 C3 Ru1 77.9(5) . . ?
C3 C4 B1 116.5(8) . . ?
C3 C4 Ru1 66.9(5) . . ?
B1 C4 Ru1 161.1(7) . . ?
C3 C4 H4A 110(5) . . ?
B1 C4 H4A 112(5) . . ?
Ru1 C4 H4A 53(5) . . ?
C3 C4 H4B 106(5) . . ?
B1 C4 H4B 105(6) . . ?
Ru1 C4 H4B 91(6) . . ?
H4A C4 H4B 108(8) . . ?
C6 C5 C3 121.5(9) . . ?
C6 C5 H5 119.3 . . ?
C3 C5 H5 119.3 . . ?
C5 C6 C7 119.9(10) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 121.6(10) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C2 C8 C7 116.8(10) . . ?
C2 C8 C9 122.5(10) . . ?
C7 C8 C9 120.6(10) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 N1 105.9(10) . . ?
C11 C10 H10 127.0 . . ?
N1 C10 H10 127.0 . . ?
C10 C11 N2 108.5(9) . . ?
C10 C11 H11 125.7 . . ?
N2 C11 H11 125.7 . . ?
C13 C12 C18 123.6(9) . . ?
C13 C12 N2 120.8(9) . . ?
C18 C12 N2 115.5(9) . . ?
C15 C13 C12 117.4(10) . . ?
C15 C13 C14 121.5(10) . . ?
C12 C13 C14 121.0(9) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 C16 120.5(12) . . ?
C13 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 120.1(11) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 121.7(11) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C12 116.5(10) . . ?
C17 C18 C19 120.5(10) . . ?
C12 C18 C19 122.9(10) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C28 108.0(10) . . ?
C22 C20 C21 126.7(12) . . ?
C28 C20 C21 125.2(12) . . ?
C22 C20 Ru1 71.0(6) . . ?
C28 C20 Ru1 71.4(6) . . ?
C21 C20 Ru1 126.1(8) . . ?
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 C24 108.9(10) . . ?
C20 C22 C23 125.9(10) . . ?
C24 C22 C23 124.6(11) . . ?
C20 C22 Ru1 70.2(6) . . ?
C24 C22 Ru1 73.7(6) . . ?
C23 C22 Ru1 129.2(7) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C22 106.8(10) . . ?
C26 C24 C25 128.9(10) . . ?
C22 C24 C25 124.2(10) . . ?
C26 C24 Ru1 71.6(6) . . ?
C22 C24 Ru1 67.2(6) . . ?
C25 C24 Ru1 127.8(7) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C24 108.5(10) . . ?
C28 C26 C27 125.8(11) . . ?
C24 C26 C27 125.7(11) . . ?
C28 C26 Ru1 67.9(6) . . ?
C24 C26 Ru1 70.7(6) . . ?
C27 C26 Ru1 129.0(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 C20 107.7(10) . . ?
C26 C28 C29 126.7(12) . . ?
C20 C28 C29 125.5(12) . . ?
C26 C28 Ru1 73.9(6) . . ?
C20 C28 Ru1 69.1(6) . . ?
C29 C28 Ru1 123.0(8) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 114.5(9) . . ?
C35 C30 B1 120.8(9) . . ?
C31 C30 B1 124.5(9) . . ?
F1 C31 C30 121.8(9) . . ?
F1 C31 C32 115.6(10) . . ?
C30 C31 C32 122.6(11) . . ?
C33 C32 F2 121.1(10) . . ?
C33 C32 C31 120.2(11) . . ?
F2 C32 C31 118.7(11) . . ?
C32 C33 F3 119.6(12) . . ?
C32 C33 C34 120.8(10) . . ?
F3 C33 C34 119.6(11) . . ?
F4 C34 C33 122.1(10) . . ?
F4 C34 C35 120.9(11) . . ?
C33 C34 C35 117.0(11) . . ?
F5 C35 C30 120.9(8) . . ?
F5 C35 C34 114.2(9) . . ?
C30 C35 C34 124.9(10) . . ?
C41 C36 C37 112.8(8) . . ?
C41 C36 B1 129.2(8) . . ?
C37 C36 B1 117.9(8) . . ?
F6 C37 C36 120.6(8) . . ?
F6 C37 C38 115.2(8) . . ?
C36 C37 C38 124.3(9) . . ?
F7 C38 C39 120.4(9) . . ?
F7 C38 C37 120.8(9) . . ?
C39 C38 C37 118.8(10) . . ?
C38 C39 F8 120.3(10) . . ?
C38 C39 C40 119.8(9) . . ?
F8 C39 C40 119.9(10) . . ?
F9 C40 C41 121.3(9) . . ?
F9 C40 C39 119.8(9) . . ?
C41 C40 C39 118.8(10) . . ?
F10 C41 C36 120.8(8) . . ?
F10 C41 C40 113.9(8) . . ?
C36 C41 C40 125.3(9) . . ?
C47 C42 C43 111.9(8) . . ?
C47 C42 B1 126.4(8) . . ?
C43 C42 B1 120.4(8) . . ?
F11 C43 C44 115.7(8) . . ?
F11 C43 C42 119.7(8) . . ?
C44 C43 C42 124.6(8) . . ?
F12 C44 C43 120.6(9) . . ?
F12 C44 C45 119.7(9) . . ?
C43 C44 C45 119.7(9) . . ?
F13 C45 C44 120.8(9) . . ?
F13 C45 C46 120.4(10) . . ?
C44 C45 C46 118.7(10) . . ?
F14 C46 C47 120.9(8) . . ?
F14 C46 C45 119.6(9) . . ?
C47 C46 C45 119.5(9) . . ?
F15 C47 C46 114.3(8) . . ?
F15 C47 C42 120.2(8) . . ?
C46 C47 C42 125.5(8) . . ?
N3 C51 N4 104.4(9) . . ?
N3 C51 Ru2 107.4(7) . . ?
N4 C51 Ru2 148.1(8) . . ?
C53 C52 C58 124.6(10) . . ?
C53 C52 N3 116.9(9) . . ?
C58 C52 N3 118.4(9) . . ?
C55 C53 C52 113.9(9) . . ?
C55 C53 C54 122.5(9) . . ?
C52 C53 C54 123.4(9) . . ?
C55 C53 Ru2 112.1(7) . . ?
C52 C53 Ru2 82.7(6) . . ?
C54 C53 Ru2 80.6(6) . . ?
C53 C54 B2 114.4(8) . . ?
C53 C54 Ru2 65.4(5) . . ?
B2 C54 Ru2 164.9(7) . . ?
C53 C54 H54A 108.7 . . ?
B2 C54 H54A 108.7 . . ?
Ru2 C54 H54A 84.8 . . ?
C53 C54 H54B 108.7 . . ?
B2 C54 H54B 108.7 . . ?
Ru2 C54 H54B 59.4 . . ?
H54A C54 H54B 107.6 . . ?
C56 C55 C53 122.3(10) . . ?
C56 C55 H55 118.9 . . ?
C53 C55 H55 118.9 . . ?
C57 C56 C55 121.2(10) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C56 C57 C58 121.9(10) . . ?
C56 C57 H57 119.0 . . ?
C58 C57 H57 119.0 . . ?
C57 C58 C52 115.9(10) . . ?
C57 C58 C59 122.7(10) . . ?
C52 C58 C59 121.3(10) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 N3 105.4(10) . . ?
C61 C60 H60 127.3 . . ?
N3 C60 H60 127.3 . . ?
C60 C61 N4 108.7(9) . . ?
C60 C61 H61 125.7 . . ?
N4 C61 H61 125.7 . . ?
C63 C62 C68 122.1(11) . . ?
C63 C62 N4 119.5(10) . . ?
C68 C62 N4 118.3(10) . . ?
C62 C63 C65 120.7(11) . . ?
C62 C63 C64 121.8(10) . . ?
C65 C63 C64 117.4(11) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C63 116.3(12) . . ?
C66 C65 H65 121.8 . . ?
C63 C65 H65 121.8 . . ?
C67 C66 C65 122.0(12) . . ?
C67 C66 H66 119.0 . . ?
C65 C66 H66 119.0 . . ?
C66 C67 C68 121.4(12) . . ?
C66 C67 H67 119.3 . . ?
C68 C67 H67 119.3 . . ?
C67 C68 C62 117.3(12) . . ?
C67 C68 C69 119.8(11) . . ?
C62 C68 C69 122.9(10) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72 C70 C78 106.1(10) . . ?
C72 C70 C71 127.2(11) . . ?
C78 C70 C71 126.5(11) . . ?
C72 C70 Ru2 69.0(6) . . ?
C78 C70 Ru2 71.7(6) . . ?
C71 C70 Ru2 128.2(8) . . ?
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 . . ?
C74 C72 C70 109.0(10) . . ?
C74 C72 C73 126.1(11) . . ?
C70 C72 C73 124.6(11) . . ?
C74 C72 Ru2 69.8(6) . . ?
C70 C72 Ru2 71.5(6) . . ?
C73 C72 Ru2 129.5(7) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 C76 108.9(10) . . ?
C72 C74 C75 124.9(11) . . ?
C76 C74 C75 124.9(11) . . ?
C72 C74 Ru2 71.3(6) . . ?
C76 C74 Ru2 75.9(7) . . ?
C75 C74 Ru2 129.4(9) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 C78 107.7(9) . . ?
C74 C76 C77 128.8(11) . . ?
C78 C76 C77 123.5(10) . . ?
C74 C76 Ru2 65.9(6) . . ?
C78 C76 Ru2 69.4(6) . . ?
C77 C76 Ru2 128.7(8) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 C70 107.7(10) . . ?
C76 C78 C79 128.6(10) . . ?
C70 C78 C79 123.6(11) . . ?
C76 C78 Ru2 72.6(6) . . ?
C70 C78 Ru2 69.0(6) . . ?
C79 C78 Ru2 124.8(8) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C85 113.3(8) . . ?
C81 C80 B2 126.6(9) . . ?
C85 C80 B2 119.8(9) . . ?
F16 C81 C82 116.0(10) . . ?
F16 C81 C80 120.3(8) . . ?
C82 C81 C80 123.6(10) . . ?
C83 C82 F17 119.4(9) . . ?
C83 C82 C81 121.0(10) . . ?
F17 C82 C81 119.5(10) . . ?
C82 C83 F18 121.9(10) . . ?
C82 C83 C84 118.6(9) . . ?
F18 C83 C84 119.4(9) . . ?
F19 C84 C85 119.6(10) . . ?
F19 C84 C83 120.9(9) . . ?
C85 C84 C83 119.4(10) . . ?
F20 C85 C84 116.8(9) . . ?
F20 C85 C80 119.3(8) . . ?
C84 C85 C80 123.9(10) . . ?
C87 C86 C91 113.5(10) . . ?
C87 C86 B2 120.1(9) . . ?
C91 C86 B2 126.3(10) . . ?
F21 C87 C86 120.5(10) . . ?
F21 C87 C88 115.4(11) . . ?
C86 C87 C88 124.0(11) . . ?
F22 C88 C89 121.8(11) . . ?
F22 C88 C87 120.1(11) . . ?
C89 C88 C87 118.1(12) . . ?
C88 C89 F23 118.9(12) . . ?
C88 C89 C90 121.2(11) . . ?
F23 C89 C90 120.0(12) . . ?
F24 C90 C91 123.8(12) . . ?
F24 C90 C89 119.2(10) . . ?
C91 C90 C89 117.0(11) . . ?
F25 C91 C90 112.7(10) . . ?
F25 C91 C86 121.1(9) . . ?
C90 C91 C86 126.1(12) . . ?
C93 C92 C97 111.4(10) . . ?
C93 C92 B2 126.5(9) . . ?
C97 C92 B2 120.7(9) . . ?
F26 C93 C92 120.0(9) . . ?
F26 C93 C94 114.4(9) . . ?
C92 C93 C94 125.5(9) . . ?
F27 C94 C95 120.1(11) . . ?
F27 C94 C93 120.5(9) . . ?
C95 C94 C93 119.4(10) . . ?
F28 C95 C94 121.6(11) . . ?
F28 C95 C96 119.3(10) . . ?
C94 C95 C96 119.0(11) . . ?
F29 C96 C95 120.3(10) . . ?
F29 C96 C97 121.3(10) . . ?
C95 C96 C97 118.4(10) . . ?
C96 C97 F30 114.5(9) . . ?
C96 C97 C92 126.2(10) . . ?
F30 C97 C92 119.3(9) . . ?
C101 C100 H10A 109.5 . . ?
C101 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C101 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C100 C101 C102 121.2(14) . . ?
C100 C101 H10D 107.0 . . ?
C102 C101 H10D 107.0 . . ?
C100 C101 H10E 107.0 . . ?
C102 C101 H10E 107.0 . . ?
H10D C101 H10E 106.8 . . ?
C103 C102 C101 107.2(14) . . ?
C103 C102 H10F 110.3 . . ?
C101 C102 H10F 110.3 . . ?
C103 C102 H10G 110.3 . . ?
C101 C102 H10G 110.3 . . ?
H10F C102 H10G 108.5 . . ?
C102 C103 C104 106.3(13) . . ?
C102 C103 H10H 110.5 . . ?
C104 C103 H10H 110.5 . . ?
C102 C103 H10I 110.5 . . ?
C104 C103 H10I 110.5 . . ?
H10H C103 H10I 108.7 . . ?
C103 C104 H10J 109.5 . . ?
C103 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C103 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C201 C200 H20A 109.5 . . ?
C201 C200 H20B 109.5 . . ?
H20A C200 H20B 109.5 . . ?
C201 C200 H20C 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
C200 C201 C202 117(3) . . ?
C200 C201 H20D 108.1 . . ?
C202 C201 H20D 108.1 . . ?
C200 C201 H20E 108.1 . . ?
C202 C201 H20E 108.1 . . ?
H20D C201 H20E 107.3 . . ?
C203 C202 C201 136(3) . . ?
C203 C202 H20I 103.1 . . ?
C201 C202 H20I 103.1 . . ?
C203 C202 H20J 103.1 . . ?
C201 C202 H20J 103.1 . . ?
H20I C202 H20J 105.1 . . ?
C204 C203 C202 106(4) . . ?
C204 C203 H20K 110.6 . . ?
C202 C203 H20K 110.6 . . ?
C204 C203 H20L 110.6 . . ?
C202 C203 H20L 110.6 . . ?
H20K C203 H20L 108.7 . . ?
C203 C204 H20F 109.5 . . ?
C203 C204 H20G 109.5 . . ?
H20F C204 H20G 109.5 . . ?
C203 C204 H20H 109.5 . . ?
H20F C204 H20H 109.5 . . ?
H20G C204 H20H 109.5 . . ?
C30 B1 C42 112.2(8) . . ?
C30 B1 C4 120.1(9) . . ?
C42 B1 C4 103.2(8) . . ?
C30 B1 C36 103.1(7) . . ?
C42 B1 C36 111.3(8) . . ?
C4 B1 C36 107.0(7) . . ?
C92 B2 C80 114.7(8) . . ?
C92 B2 C86 112.6(8) . . ?
C80 B2 C86 103.0(7) . . ?
C92 B2 C54 102.8(8) . . ?
C80 B2 C54 116.8(8) . . ?
C86 B2 C54 106.8(8) . . ?
C10 N1 C1 113.6(8) . . ?
C10 N1 C2 134.3(9) . . ?
C1 N1 C2 112.0(8) . . ?
C11 N2 C1 110.4(8) . . ?
C11 N2 C12 127.4(8) . . ?
C1 N2 C12 122.2(8) . . ?
C51 N3 C60 112.4(9) . . ?
C51 N3 C52 113.3(9) . . ?
C60 N3 C52 134.1(9) . . ?
C51 N4 C61 109.0(9) . . ?
C51 N4 C62 124.7(9) . . ?
C61 N4 C62 126.2(8) . . ?
C1 Ru1 C20 100.4(4) . . ?
C1 Ru1 C22 111.6(4) . . ?
C20 Ru1 C22 38.9(4) . . ?
C1 Ru1 C28 123.2(4) . . ?
C20 Ru1 C28 39.5(4) . . ?
C22 Ru1 C28 65.4(4) . . ?
C1 Ru1 C24 147.8(4) . . ?
C20 Ru1 C24 65.0(4) . . ?
C22 Ru1 C24 39.0(4) . . ?
C28 Ru1 C24 64.5(5) . . ?
C1 Ru1 C26 161.4(4) . . ?
C20 Ru1 C26 64.6(4) . . ?
C22 Ru1 C26 64.3(4) . . ?
C28 Ru1 C26 38.2(4) . . ?
C24 Ru1 C26 37.7(4) . . ?
C1 Ru1 C3 80.3(3) . . ?
C20 Ru1 C3 149.3(4) . . ?
C22 Ru1 C3 166.0(4) . . ?
C28 Ru1 C3 115.0(4) . . ?
C24 Ru1 C3 127.4(3) . . ?
C26 Ru1 C3 106.8(3) . . ?
C1 Ru1 C4 77.1(3) . . ?
C20 Ru1 C4 174.8(4) . . ?
C22 Ru1 C4 137.7(4) . . ?
C28 Ru1 C4 145.6(4) . . ?
C24 Ru1 C4 114.7(4) . . ?
C26 Ru1 C4 118.7(4) . . ?
C3 Ru1 C4 35.3(3) . . ?
C1 Ru1 H4A 91(3) . . ?
C20 Ru1 H4A 156(3) . . ?
C22 Ru1 H4A 117(3) . . ?
C28 Ru1 H4A 144(2) . . ?
C24 Ru1 H4A 94(3) . . ?
C26 Ru1 H4A 108(3) . . ?
C3 Ru1 H4A 54(3) . . ?
C4 Ru1 H4A 22(3) . . ?
C51 Ru2 C74 139.4(4) . . ?
C51 Ru2 C72 107.8(4) . . ?
C74 Ru2 C72 38.9(4) . . ?
C51 Ru2 C70 103.6(4) . . ?
C74 Ru2 C70 66.1(4) . . ?
C72 Ru2 C70 39.5(4) . . ?
C51 Ru2 C78 132.0(4) . . ?
C74 Ru2 C78 65.2(5) . . ?
C72 Ru2 C78 65.2(4) . . ?
C70 Ru2 C78 39.3(4) . . ?
C51 Ru2 C76 168.2(4) . . ?
C74 Ru2 C76 38.2(4) . . ?
C72 Ru2 C76 63.8(4) . . ?
C70 Ru2 C76 64.6(4) . . ?
C78 Ru2 C76 38.0(4) . . ?
C51 Ru2 C53 79.6(4) . . ?
C74 Ru2 C53 132.8(4) . . ?
C72 Ru2 C53 171.7(4) . . ?
C70 Ru2 C53 143.8(4) . . ?
C78 Ru2 C53 113.0(4) . . ?
C76 Ru2 C53 109.5(4) . . ?
C51 Ru2 C54 76.4(3) . . ?
C74 Ru2 C54 115.3(4) . . ?
C72 Ru2 C54 142.7(4) . . ?
C70 Ru2 C54 177.8(4) . . ?
C78 Ru2 C54 139.3(3) . . ?
C76 Ru2 C54 115.4(4) . . ?
C53 Ru2 C54 34.0(3) . . ?

_refine_diff_density_max         2.448
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.131

####################################################################### 
# 
# 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_hj4156
_database_code_depnum_ccdc_archive 'CCDC 1842934'
_audit_update_record             
;
2018-07-05 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            hj4156
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H58 N2 Ru Si, C2.5 H5'
_chemical_formula_sum            'C45.50 H63 N2 Ru Si'
_chemical_formula_weight         767.14

# start Validation Reply Form
_vrf_PLAT412_hj4156              
;
PROBLEM: Short Intra XH3 .. XHn     H90A     ..H91C             1.42 Ang.  
RESPONSE: These short intramolecular contacts occur in a disordered pentane
molecule that sits on a special position and was modeled atomistically
in two parts.
;
# end Validation Reply Form

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   11.0987(5)
_cell_length_b                   11.9821(6)
_cell_length_c                   30.8510(15)
_cell_angle_alpha                90
_cell_angle_beta                 94.924(3)
_cell_angle_gamma                90
_cell_volume                     4087.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      25.22

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.445
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            96890
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.824
_diffrn_reflns_theta_max         25.378
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7496
_reflns_number_gt                5927
_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       'Bruker APEX2 v. 2011.4'
_computing_cell_refinement       'Bruker APEX2 v. 2011.4'
_computing_data_reduction        'Bruker APEX2 v. 2011.4'
_computing_structure_solution    'Superflip V04/17/13'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX

_refine_special_details          
; 
The hydrogen atom bound to the metal (H1), those bound to the silicon (H2,H3), and those bound to C8 (H8,H8A), 
were all located from the Fourier difference map and refined isotropically. H8 and H8A were located as the 
isopropyl group of which they are a part is disordered and has been modeled with two parts. Displacement 
paramaters of H8 and H8A were contrained with EADP to resolve a NPD result for H8A.  
All other hydrogen atoms were included at their geometrically-expected positions and refined using a 
riding model.

One-half of a disordered pentane molecule (C90-C92) is present in the asymmetric unit, and its central atom
sits on a special position, so that symmetry generates the remaining carbon atoms.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²+6.0181P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7496
_refine_ls_number_parameters     513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0760
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
C1 C 0.5646(2) 0.3264(2) 0.18194(8) 0.0182(6) Uani 1 1 d . . . . .
C2 C 0.5566(2) 0.4384(2) 0.24516(8) 0.0167(6) Uani 1 1 d . . . . .
C3 C 0.5080(2) 0.5137(2) 0.21353(8) 0.0168(6) Uani 1 1 d . . . . .
C4 C 0.4756(2) 0.6184(2) 0.22883(9) 0.0187(6) Uani 1 1 d . . . . .
H4 H 0.4484 0.6745 0.2085 0.022 Uiso 1 1 calc R U . . .
C5 C 0.4822(2) 0.6421(2) 0.27265(9) 0.0215(6) Uani 1 1 d . . . . .
H5 H 0.4621 0.7146 0.2822 0.026 Uiso 1 1 calc R U . . .
C6 C 0.5179(2) 0.5607(2) 0.30281(9) 0.0215(6) Uani 1 1 d . . . . .
H6 H 0.5160 0.5766 0.3329 0.026 Uiso 1 1 calc R U . . .
C7 C 0.5567(2) 0.4558(2) 0.29029(8) 0.0201(6) Uani 1 1 d . . . . .
C8 C 0.5881(3) 0.3675(3) 0.32508(10) 0.0288(8) Uani 1 1 d . . . . .
C11 C 0.6821(2) 0.2581(2) 0.24074(9) 0.0242(7) Uani 1 1 d . . . . .
H11 H 0.7221 0.2525 0.2691 0.029 Uiso 1 1 calc R U . . .
C12 C 0.6931(3) 0.1888(2) 0.20750(9) 0.0266(7) Uani 1 1 d . . . . .
H12 H 0.7422 0.1238 0.2081 0.032 Uiso 1 1 calc R U . . .
C13 C 0.5920(3) 0.1563(2) 0.13422(9) 0.0294(7) Uani 1 1 d . . . . .
C14 C 0.6466(3) 0.1759(2) 0.09523(9) 0.0328(8) Uani 1 1 d . . . . .
C15 C 0.7359(3) 0.2698(3) 0.09018(9) 0.0317(8) Uani 1 1 d . . . . .
H15 H 0.7290 0.3235 0.1147 0.038 Uiso 1 1 calc R U . . .
C16 C 0.7091(3) 0.3336(3) 0.04760(9) 0.0327(8) Uani 1 1 d . . . . .
H16A H 0.7212 0.2841 0.0230 0.049 Uiso 1 1 calc R U . . .
H16B H 0.7638 0.3977 0.0470 0.049 Uiso 1 1 calc R U . . .
H16C H 0.6252 0.3599 0.0454 0.049 Uiso 1 1 calc R U . . .
C17 C 0.8661(3) 0.2255(3) 0.09336(12) 0.0568(11) Uani 1 1 d . . . . .
H17A H 0.8853 0.1912 0.1220 0.085 Uiso 1 1 calc R U . . .
H17B H 0.9220 0.2873 0.0896 0.085 Uiso 1 1 calc R U . . .
H17C H 0.8741 0.1696 0.0706 0.085 Uiso 1 1 calc R U . . .
C18 C 0.6197(4) 0.1014(3) 0.06118(10) 0.0463(10) Uani 1 1 d . . . . .
H18 H 0.6524 0.1140 0.0341 0.056 Uiso 1 1 calc R U . . .
C19 C 0.5474(4) 0.0104(3) 0.06569(11) 0.0564(12) Uani 1 1 d . . . . .
H19 H 0.5316 -0.0398 0.0420 0.068 Uiso 1 1 calc R U . . .
C20 C 0.4973(4) -0.0089(3) 0.10437(11) 0.0538(11) Uani 1 1 d . . . . .
H20 H 0.4482 -0.0730 0.1072 0.065 Uiso 1 1 calc R U . . .
C21 C 0.5175(4) 0.0641(2) 0.13955(10) 0.0398(9) Uani 1 1 d . . . . .
C22 C 0.4605(4) 0.0382(3) 0.18172(10) 0.0529(11) Uani 1 1 d . . . . .
H22 H 0.4632 0.1078 0.1997 0.063 Uiso 1 1 calc R U . . .
C23 C 0.3269(4) 0.0029(3) 0.17314(12) 0.0706(14) Uani 1 1 d . . . . .
H23A H 0.2853 0.0540 0.1521 0.106 Uiso 1 1 calc R U . . .
H23B H 0.2879 0.0053 0.2004 0.106 Uiso 1 1 calc R U . . .
H23C H 0.3227 -0.0732 0.1615 0.106 Uiso 1 1 calc R U . . .
C24 C 0.5308(5) -0.0524(3) 0.20814(11) 0.0765(16) Uani 1 1 d . . . . .
H24A H 0.5358 -0.1196 0.1902 0.115 Uiso 1 1 calc R U . . .
H24B H 0.4890 -0.0703 0.2340 0.115 Uiso 1 1 calc R U . . .
H24C H 0.6125 -0.0255 0.2171 0.115 Uiso 1 1 calc R U . . .
C25 C 0.2828(2) 0.3904(3) 0.14626(9) 0.0285(7) Uani 1 1 d . . . . .
C26 C 0.2345(3) 0.3023(3) 0.17441(11) 0.0541(11) Uani 1 1 d . . . . .
H26A H 0.2312 0.3314 0.2040 0.081 Uiso 1 1 calc R U . . .
H26B H 0.2875 0.2369 0.1751 0.081 Uiso 1 1 calc R U . . .
H26C H 0.1530 0.2810 0.1626 0.081 Uiso 1 1 calc R U . . .
C27 C 0.3307(2) 0.3730(2) 0.10508(9) 0.0235(6) Uani 1 1 d . . . . .
C28 C 0.3304(3) 0.2656(3) 0.08037(11) 0.0414(9) Uani 1 1 d . . . . .
H28A H 0.2531 0.2572 0.0628 0.062 Uiso 1 1 calc R U . . .
H28B H 0.3414 0.2031 0.1009 0.062 Uiso 1 1 calc R U . . .
H28C H 0.3965 0.2659 0.0613 0.062 Uiso 1 1 calc R U . . .
C29 C 0.3558(2) 0.4799(2) 0.08799(9) 0.0185(6) Uani 1 1 d . . . . .
C30 C 0.3901(3) 0.4990(3) 0.04244(9) 0.0282(7) Uani 1 1 d . . . . .
H30A H 0.4623 0.4551 0.0377 0.042 Uiso 1 1 calc R U . . .
H30B H 0.4072 0.5784 0.0384 0.042 Uiso 1 1 calc R U . . .
H30C H 0.3232 0.4760 0.0215 0.042 Uiso 1 1 calc R U . . .
C31 C 0.3241(2) 0.5637(2) 0.11807(9) 0.0228(6) Uani 1 1 d . . . . .
C32 C 0.3234(3) 0.6871(2) 0.11113(11) 0.0392(8) Uani 1 1 d . . . . .
H32A H 0.2401 0.7149 0.1102 0.059 Uiso 1 1 calc R U . . .
H32B H 0.3572 0.7042 0.0836 0.059 Uiso 1 1 calc R U . . .
H32C H 0.3724 0.7233 0.1351 0.059 Uiso 1 1 calc R U . . .
C33 C 0.2769(2) 0.5072(3) 0.15374(9) 0.0266(7) Uani 1 1 d . . . . .
C34 C 0.2182(3) 0.5629(4) 0.18996(11) 0.0508(10) Uani 1 1 d . . . . .
H34A H 0.1305 0.5653 0.1828 0.076 Uiso 1 1 calc R U . . .
H34B H 0.2494 0.6391 0.1938 0.076 Uiso 1 1 calc R U . . .
H34C H 0.2364 0.5207 0.2169 0.076 Uiso 1 1 calc R U . . .
C35 C 0.7641(2) 0.5816(3) 0.11275(9) 0.0262(7) Uani 1 1 d . . . . .
C36 C 0.7526(2) 0.6446(2) 0.07401(9) 0.0257(7) Uani 1 1 d . . . . .
C37 C 0.6389(3) 0.7095(3) 0.06066(11) 0.0384(8) Uani 1 1 d . . . . .
H37A H 0.6400 0.7801 0.0767 0.058 Uiso 1 1 calc R U . . .
H37B H 0.5682 0.6656 0.0672 0.058 Uiso 1 1 calc R U . . .
H37C H 0.6348 0.7249 0.0294 0.058 Uiso 1 1 calc R U . . .
C38 C 0.8483(3) 0.6516(3) 0.04776(10) 0.0320(7) Uani 1 1 d . . . . .
H38 H 0.8390 0.6949 0.0219 0.038 Uiso 1 1 calc R U . . .
C39 C 0.9569(3) 0.5971(3) 0.05848(10) 0.0358(8) Uani 1 1 d . . . . .
C40 C 1.0612(3) 0.6097(4) 0.03028(11) 0.0533(11) Uani 1 1 d . . . . .
H40A H 1.1117 0.6730 0.0406 0.080 Uiso 1 1 calc R U . . .
H40B H 1.0296 0.6229 0.0001 0.080 Uiso 1 1 calc R U . . .
H40C H 1.1099 0.5414 0.0319 0.080 Uiso 1 1 calc R U . . .
C41 C 0.9679(3) 0.5336(3) 0.09597(10) 0.0417(9) Uani 1 1 d . . . . .
H41 H 1.0412 0.4945 0.1035 0.050 Uiso 1 1 calc R U . . .
C42 C 0.8738(3) 0.5254(3) 0.12319(10) 0.0356(8) Uani 1 1 d . . . . .
C43 C 0.8972(3) 0.4571(4) 0.16456(11) 0.0532(10) Uani 1 1 d . . . . .
H43A H 0.9124 0.5074 0.1895 0.080 Uiso 1 1 calc R U . . .
H43B H 0.9678 0.4092 0.1622 0.080 Uiso 1 1 calc R U . . .
H43C H 0.8263 0.4108 0.1687 0.080 Uiso 1 1 calc R U . . .
C90 C 0.1879(6) 0.9645(8) 0.04321(19) 0.143(3) Uani 1 1 d . . . . .
H90A H 0.1608 0.8867 0.0436 0.214 Uiso 1 1 calc R U . A 3
H90B H 0.1940 0.9944 0.0729 0.214 Uiso 1 1 calc R U . A 3
H90C H 0.2673 0.9682 0.0316 0.214 Uiso 1 1 calc R U . A 3
C92 C 0.0000 1.0000 0.0000 0.129(4) Uani 1 2 d S . P . .
N1 N 0.6203(2) 0.22793(18) 0.17166(7) 0.0215(5) Uani 1 1 d . . . . .
N2 N 0.60020(19) 0.34051(17) 0.22551(7) 0.0172(5) Uani 1 1 d . . . . .
Si1 Si 0.64149(7) 0.57989(7) 0.15292(3) 0.0269(2) Uani 1 1 d . . . . .
Ru1 Ru 0.47460(2) 0.45253(2) 0.15010(2) 0.01359(7) Uani 1 1 d . . . . .
C9 C 0.5054(6) 0.2716(5) 0.32242(19) 0.0284(16) Uani 0.509(6) 1 d . . P B 1
H9A H 0.4241 0.2963 0.3282 0.043 Uiso 0.509(6) 1 calc R U P B 1
H9B H 0.5340 0.2156 0.3441 0.043 Uiso 0.509(6) 1 calc R U P B 1
H9C H 0.5029 0.2387 0.2933 0.043 Uiso 0.509(6) 1 calc R U P B 1
C10 C 0.6161(6) 0.4104(5) 0.37220(19) 0.0342(18) Uani 0.509(6) 1 d . . P B 1
H10A H 0.5431 0.4436 0.3825 0.051 Uiso 0.509(6) 1 calc R U P B 1
H10B H 0.6802 0.4669 0.3728 0.051 Uiso 0.509(6) 1 calc R U P B 1
H10C H 0.6430 0.3480 0.3912 0.051 Uiso 0.509(6) 1 calc R U P B 1
C9A C 0.4737(6) 0.3594(6) 0.3546(2) 0.043(2) Uani 0.491(6) 1 d . . P B 2
H9A1 H 0.4863 0.2972 0.3752 0.065 Uiso 0.491(6) 1 calc R U P B 2
H9A2 H 0.3994 0.3467 0.3358 0.065 Uiso 0.491(6) 1 calc R U P B 2
H9A3 H 0.4666 0.4292 0.3708 0.065 Uiso 0.491(6) 1 calc R U P B 2
C10A C 0.6958(6) 0.3894(6) 0.3500(2) 0.037(2) Uani 0.491(6) 1 d . . P B 2
H10D H 0.7623 0.3922 0.3311 0.055 Uiso 0.491(6) 1 calc R U P B 2
H10E H 0.7113 0.3301 0.3716 0.055 Uiso 0.491(6) 1 calc R U P B 2
H10F H 0.6896 0.4612 0.3648 0.055 Uiso 0.491(6) 1 calc R U P B 2
C91 C 0.1067(9) 1.0261(8) 0.0175(5) 0.167(7) Uani 0.713(13) 1 d . . P C 3
H91A H 0.0939 1.0943 0.0347 0.201 Uiso 0.713(13) 1 calc R U P C 3
H91B H 0.1518 1.0506 -0.0071 0.201 Uiso 0.713(13) 1 calc R U P C 3
C91A C 0.0793(12) 0.9338(14) 0.0224(4) 0.055(6) Uani 0.287(13) 1 d . . P C 4
H91C H 0.0981 0.8737 0.0020 0.066 Uiso 0.287(13) 1 calc R U P C 4
H91D H 0.0339 0.8980 0.0449 0.066 Uiso 0.287(13) 1 calc R U P C 4
H8 H 0.672(4) 0.327(4) 0.3191(16) 0.007(10) Uiso 0.509(6) 1 d . . P B 1
H8A H 0.582(6) 0.316(5) 0.3123(18) 0.007(10) Uiso 0.491(6) 1 d . . P B 2
H1 H 0.580(2) 0.431(2) 0.1208(8) 0.025(7) Uiso 1 1 d . . . . .
H2 H 0.594(3) 0.690(3) 0.1505(10) 0.045(9) Uiso 1 1 d . . . . .
H3 H 0.716(3) 0.573(2) 0.1919(10) 0.039(9) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.379(3) . ?
C1 N1 1.381(3) . ?
C1 Ru1 2.020(3) . ?
C2 C3 1.402(4) . ?
C2 C7 1.408(4) . ?
C2 N2 1.424(3) . ?
C3 C4 1.398(4) . ?
C3 Ru1 2.093(3) . ?
C4 C5 1.377(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.526(4) . ?
C8 C10A 1.389(7) . ?
C8 C9 1.469(7) . ?
C8 C10 1.548(7) . ?
C8 C9A 1.629(7) . ?
C8 H8 1.08(5) . ?
C8 H8A 0.73(6) . ?
C11 C12 1.333(4) . ?
C11 N2 1.396(3) . ?
C11 H11 0.9500 . ?
C12 N1 1.393(3) . ?
C12 H12 0.9500 . ?
C13 C21 1.398(4) . ?
C13 C14 1.413(4) . ?
C13 N1 1.452(4) . ?
C14 C18 1.391(4) . ?
C14 C15 1.516(5) . ?
C15 C16 1.527(4) . ?
C15 C17 1.535(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.369(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.527(5) . ?
C22 C24 1.531(5) . ?
C22 C23 1.543(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C33 1.421(4) . ?
C25 C27 1.434(4) . ?
C25 C26 1.495(4) . ?
C25 Ru1 2.249(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.421(4) . ?
C27 C28 1.496(4) . ?
C27 Ru1 2.237(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.432(4) . ?
C29 C30 1.505(4) . ?
C29 Ru1 2.255(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.429(4) . ?
C31 C32 1.494(4) . ?
C31 Ru1 2.294(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.498(4) . ?
C33 Ru1 2.302(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C42 1.405(4) . ?
C35 C36 1.410(4) . ?
C35 Si1 1.918(3) . ?
C36 C38 1.393(4) . ?
C36 C37 1.508(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.386(4) . ?
C38 H38 0.9500 . ?
C39 C41 1.381(5) . ?
C39 C40 1.515(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.398(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.519(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C90 C91 1.364(13) . ?
C90 C91A 1.367(14) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C92 C91 1.298(13) . ?
C92 C91 1.298(13) 3_575 ?
C92 C91A 1.333(16) 3_575 ?
C92 C91A 1.333(16) . ?
Si1 Ru1 2.3958(8) . ?
Si1 H2 1.42(3) . ?
Si1 H3 1.40(3) . ?
Ru1 H1 1.56(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91A H91C 0.9900 . ?
C91A H91D 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
N2 C1 N1 103.4(2) . . ?
N2 C1 Ru1 118.06(18) . . ?
N1 C1 Ru1 137.74(19) . . ?
C3 C2 C7 124.1(2) . . ?
C3 C2 N2 111.0(2) . . ?
C7 C2 N2 124.8(2) . . ?
C4 C3 C2 115.9(2) . . ?
C4 C3 Ru1 126.9(2) . . ?
C2 C3 Ru1 116.86(18) . . ?
C5 C4 C3 121.5(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 121.8(2) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C2 115.7(2) . . ?
C6 C7 C8 119.2(2) . . ?
C2 C7 C8 125.0(3) . . ?
C10A C8 C7 113.1(4) . . ?
C9 C8 C7 113.6(3) . . ?
C9 C8 C10 112.7(4) . . ?
C7 C8 C10 116.5(3) . . ?
C10A C8 C9A 112.1(5) . . ?
C7 C8 C9A 107.1(3) . . ?
C9 C8 H8 100(3) . . ?
C7 C8 H8 110(2) . . ?
C10 C8 H8 102(3) . . ?
C10A C8 H8A 120(5) . . ?
C7 C8 H8A 102(5) . . ?
C9A C8 H8A 102(5) . . ?
C12 C11 N2 106.4(2) . . ?
C12 C11 H11 126.8 . . ?
N2 C11 H11 126.8 . . ?
C11 C12 N1 108.4(2) . . ?
C11 C12 H12 125.8 . . ?
N1 C12 H12 125.8 . . ?
C21 C13 C14 122.2(3) . . ?
C21 C13 N1 117.6(3) . . ?
C14 C13 N1 120.0(3) . . ?
C18 C14 C13 117.1(3) . . ?
C18 C14 C15 119.9(3) . . ?
C13 C14 C15 122.9(3) . . ?
C14 C15 C16 112.3(3) . . ?
C14 C15 C17 110.9(3) . . ?
C16 C15 C17 109.9(3) . . ?
C14 C15 H15 107.9 . . ?
C16 C15 H15 107.9 . . ?
C17 C15 H15 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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 . . ?
C19 C18 C14 121.6(3) . . ?
C19 C18 H18 119.2 . . ?
C14 C18 H18 119.2 . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 121.2(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C13 117.4(3) . . ?
C20 C21 C22 118.9(3) . . ?
C13 C21 C22 123.6(3) . . ?
C21 C22 C24 111.6(3) . . ?
C21 C22 C23 111.8(3) . . ?
C24 C22 C23 109.6(3) . . ?
C21 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C33 C25 C27 108.2(2) . . ?
C33 C25 C26 125.3(3) . . ?
C27 C25 C26 126.2(3) . . ?
C33 C25 Ru1 73.82(16) . . ?
C27 C25 Ru1 70.92(15) . . ?
C26 C25 Ru1 126.0(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C25 107.3(2) . . ?
C29 C27 C28 125.3(3) . . ?
C25 C27 C28 126.3(3) . . ?
C29 C27 Ru1 72.22(15) . . ?
C25 C27 Ru1 71.80(15) . . ?
C28 C27 Ru1 130.8(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 C31 109.0(2) . . ?
C27 C29 C30 123.9(2) . . ?
C31 C29 C30 126.4(2) . . ?
C27 C29 Ru1 70.90(15) . . ?
C31 C29 Ru1 73.13(15) . . ?
C30 C29 Ru1 129.75(18) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C29 107.0(2) . . ?
C33 C31 C32 125.6(3) . . ?
C29 C31 C32 126.9(3) . . ?
C33 C31 Ru1 72.18(15) . . ?
C29 C31 Ru1 70.17(14) . . ?
C32 C31 Ru1 129.1(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 C31 108.5(3) . . ?
C25 C33 C34 126.1(3) . . ?
C31 C33 C34 125.1(3) . . ?
C25 C33 Ru1 69.80(16) . . ?
C31 C33 Ru1 71.58(14) . . ?
C34 C33 Ru1 129.9(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 C35 C36 117.7(3) . . ?
C42 C35 Si1 119.7(2) . . ?
C36 C35 Si1 122.4(2) . . ?
C38 C36 C35 120.5(3) . . ?
C38 C36 C37 118.2(3) . . ?
C35 C36 C37 121.4(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C36 121.6(3) . . ?
C39 C38 H38 119.2 . . ?
C36 C38 H38 119.2 . . ?
C41 C39 C38 118.2(3) . . ?
C41 C39 C40 121.3(3) . . ?
C38 C39 C40 120.5(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 C42 121.7(3) . . ?
C39 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C41 C42 C35 120.4(3) . . ?
C41 C42 C43 117.4(3) . . ?
C35 C42 C43 122.2(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C91 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C91 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 C92 C91 180.0 . 3_575 ?
C91A C92 C91A 180.0(9) 3_575 . ?
C1 N1 C12 110.2(2) . . ?
C1 N1 C13 128.1(2) . . ?
C12 N1 C13 120.3(2) . . ?
C1 N2 C11 111.4(2) . . ?
C1 N2 C2 115.9(2) . . ?
C11 N2 C2 132.4(2) . . ?
C35 Si1 Ru1 124.93(9) . . ?
C35 Si1 H2 103.8(12) . . ?
Ru1 Si1 H2 107.7(12) . . ?
C35 Si1 H3 98.8(12) . . ?
Ru1 Si1 H3 113.2(12) . . ?
H2 Si1 H3 106.8(17) . . ?
C1 Ru1 C3 76.53(10) . . ?
C1 Ru1 C27 106.26(10) . . ?
C3 Ru1 C27 142.13(10) . . ?
C1 Ru1 C25 101.80(11) . . ?
C3 Ru1 C25 104.85(10) . . ?
C27 Ru1 C25 37.28(10) . . ?
C1 Ru1 C29 138.65(10) . . ?
C3 Ru1 C29 141.95(10) . . ?
C27 Ru1 C29 36.89(10) . . ?
C25 Ru1 C29 61.41(10) . . ?
C1 Ru1 C31 162.94(10) . . ?
C3 Ru1 C31 105.27(10) . . ?
C27 Ru1 C31 61.66(10) . . ?
C25 Ru1 C31 61.20(11) . . ?
C29 Ru1 C31 36.70(9) . . ?
C1 Ru1 C33 128.55(11) . . ?
C3 Ru1 C33 87.00(10) . . ?
C27 Ru1 C33 61.26(10) . . ?
C25 Ru1 C33 36.38(11) . . ?
C29 Ru1 C33 60.65(10) . . ?
C31 Ru1 C33 36.24(10) . . ?
C1 Ru1 Si1 96.34(8) . . ?
C3 Ru1 Si1 70.64(7) . . ?
C27 Ru1 Si1 143.34(8) . . ?
C25 Ru1 Si1 159.76(9) . . ?
C29 Ru1 Si1 109.40(7) . . ?
C31 Ru1 Si1 100.25(7) . . ?
C33 Ru1 Si1 123.64(8) . . ?
C1 Ru1 H1 78.2(9) . . ?
C3 Ru1 H1 121.2(9) . . ?
C27 Ru1 H1 95.8(9) . . ?
C25 Ru1 H1 132.0(10) . . ?
C29 Ru1 H1 86.8(9) . . ?
C31 Ru1 H1 113.6(9) . . ?
C33 Ru1 H1 147.2(9) . . ?
Si1 Ru1 H1 60.7(9) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C9A H9A1 109.5 . . ?
C8 C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C8 C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C8 C10A H10D 109.5 . . ?
C8 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C8 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C92 C91 C90 130.2(8) . . ?
C92 C91 H91A 104.7 . . ?
C90 C91 H91A 104.7 . . ?
C92 C91 H91B 104.7 . . ?
C90 C91 H91B 104.7 . . ?
H91A C91 H91B 105.7 . . ?
C92 C91A C90 126.9(13) . . ?
C92 C91A H91C 105.6 . . ?
C90 C91A H91C 105.6 . . ?
C92 C91A H91D 105.6 . . ?
C90 C91A H91D 105.6 . . ?
H91C C91A H91D 106.1 . . ?

_refine_diff_density_max         0.578
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.072

_shelxl_version_number           2014-3

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

data_hj3162
_database_code_depnum_ccdc_archive 'CCDC 1842935'
_audit_update_record             
;
2018-07-05 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            hj3162
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H33 Ru N2, O8 C20 H40 K, O2.5 C10 H20'
_chemical_formula_sum            'C59 H93 K N2 O10.50 Ru'
_chemical_formula_weight         1138.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   41.960(3)
_cell_length_b                   12.2682(10)
_cell_length_c                   30.258(3)
_cell_angle_alpha                90
_cell_angle_beta                 129.486(3)
_cell_angle_gamma                90
_cell_volume                     12021.3(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9657
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.28

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             4864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.386
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7835
_exptl_absorpt_correction_T_max  0.8747
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            156380
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.744
_diffrn_reflns_theta_max         25.414
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11042
_reflns_number_gt                9209
_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       'Bruker APEX2 v. 2011.4'
_computing_cell_refinement       'Bruker APEX2 v. 2011.4'
_computing_data_reduction        'Bruker APEX2 v. 2011.4'
_computing_structure_solution    'Superflip V04/17/13'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX

_refine_special_details          
;
All  hydrogen atoms were included at their geometrically-expected positions 
and refined using a riding model.  

Both the 18-crown-6 and one potassium-bound THF (O8, C46-49) were 
disordered and refined in two parts.

One THF molecule (O80, C80-81) is on a special position.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+26.4630P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11042
_refine_ls_number_parameters     873
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.1017
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.40999(7) 0.0865(2) 0.01101(10) 0.0272(5) Uani 1 1 d . . . . .
C2 C 0.39385(8) -0.1079(2) 0.00533(12) 0.0338(6) Uani 1 1 d . . . . .
C3 C 0.35220(8) -0.0870(2) -0.02037(11) 0.0334(6) Uani 1 1 d . . . . .
C4 C 0.33371(8) 0.0204(2) -0.04657(11) 0.0341(6) Uani 1 1 d . . . . .
H4A H 0.3048 0.0229 -0.0615 0.041 Uiso 1 1 calc R U . . .
H4B H 0.3338 0.0338 -0.0787 0.041 Uiso 1 1 calc R U . . .
C5 C 0.33106(9) -0.1719(3) -0.01792(13) 0.0418(7) Uani 1 1 d . . . . .
H5 H 0.3029 -0.1615 -0.0348 0.050 Uiso 1 1 calc R U . . .
C6 C 0.34985(10) -0.2705(3) 0.00832(14) 0.0473(7) Uani 1 1 d . . . . .
H6 H 0.3344 -0.3269 0.0085 0.057 Uiso 1 1 calc R U . . .
C7 C 0.39092(11) -0.2871(2) 0.03428(14) 0.0471(7) Uani 1 1 d . . . . .
H7 H 0.4037 -0.3545 0.0527 0.056 Uiso 1 1 calc R U . . .
C8 C 0.41373(9) -0.2052(2) 0.03367(12) 0.0399(7) Uani 1 1 d . . . . .
C9 C 0.45915(10) -0.2227(3) 0.06509(15) 0.0515(8) Uani 1 1 d . . . . .
H9A H 0.4630 -0.2505 0.0384 0.077 Uiso 1 1 calc R U . . .
H9B H 0.4701 -0.2756 0.0960 0.077 Uiso 1 1 calc R U . . .
H9C H 0.4739 -0.1533 0.0813 0.077 Uiso 1 1 calc R U . . .
C10 C 0.43832(8) -0.0282(2) -0.01577(12) 0.0379(6) Uani 1 1 d . . . . .
H10 H 0.4452 -0.0931 -0.0251 0.045 Uiso 1 1 calc R U . . .
C11 C 0.44862(8) 0.0731(2) -0.01832(12) 0.0374(6) Uani 1 1 d . . . . .
H11 H 0.4642 0.0935 -0.0298 0.045 Uiso 1 1 calc R U . . .
C12 C 0.43300(8) 0.2600(2) -0.00077(11) 0.0310(6) Uani 1 1 d . . . . .
C13 C 0.39552(8) 0.3128(2) -0.02287(11) 0.0324(6) Uani 1 1 d . . . . .
C14 C 0.35798(8) 0.2480(2) -0.04689(11) 0.0337(6) Uani 1 1 d . . . . .
H14A H 0.3506 0.2041 -0.0797 0.040 Uiso 1 1 calc R U . . .
H14B H 0.3346 0.2970 -0.0606 0.040 Uiso 1 1 calc R U . . .
C15 C 0.39670(9) 0.4268(2) -0.02022(12) 0.0400(7) Uani 1 1 d . . . . .
H15 H 0.3724 0.4653 -0.0337 0.048 Uiso 1 1 calc R U . . .
C16 C 0.43209(10) 0.4853(2) 0.00138(13) 0.0442(7) Uani 1 1 d . . . . .
H16 H 0.4317 0.5627 0.0021 0.053 Uiso 1 1 calc R U . . .
C17 C 0.46787(9) 0.4312(2) 0.02176(13) 0.0419(7) Uani 1 1 d . . . . .
H17 H 0.4919 0.4719 0.0357 0.050 Uiso 1 1 calc R U . . .
C18 C 0.46938(8) 0.3174(2) 0.02228(12) 0.0366(6) Uani 1 1 d . . . . .
C19 C 0.51010(9) 0.2624(3) 0.04805(14) 0.0480(8) Uani 1 1 d . . . . .
H19A H 0.5114 0.2449 0.0176 0.072 Uiso 1 1 calc R U . . .
H19B H 0.5124 0.1952 0.0674 0.072 Uiso 1 1 calc R U . . .
H19C H 0.5329 0.3115 0.0758 0.072 Uiso 1 1 calc R U . . .
C20 C 0.40626(8) 0.1568(3) 0.11228(12) 0.0407(7) Uani 1 1 d . . . . .
C21 C 0.45164(10) 0.1319(4) 0.15685(15) 0.0808(15) Uani 1 1 d . . . . .
H21A H 0.4676 0.1824 0.1525 0.121 Uiso 1 1 calc R U . . .
H21B H 0.4569 0.0569 0.1519 0.121 Uiso 1 1 calc R U . . .
H21C H 0.4599 0.1402 0.1951 0.121 Uiso 1 1 calc R U . . .
C22 C 0.37388(10) 0.0811(2) 0.09168(12) 0.0409(7) Uani 1 1 d . . . . .
C23 C 0.37828(17) -0.0339(3) 0.11258(18) 0.0824(14) Uani 1 1 d . . . . .
H23A H 0.4036 -0.0662 0.1231 0.124 Uiso 1 1 calc R U . . .
H23B H 0.3544 -0.0772 0.0821 0.124 Uiso 1 1 calc R U . . .
H23C H 0.3796 -0.0329 0.1461 0.124 Uiso 1 1 calc R U . . .
C24 C 0.33591(9) 0.1393(3) 0.05270(12) 0.0404(7) Uani 1 1 d . . . . .
C25 C 0.29368(11) 0.0908(4) 0.02160(16) 0.0762(13) Uani 1 1 d . . . . .
H25A H 0.2873 0.0863 0.0476 0.114 Uiso 1 1 calc R U . . .
H25B H 0.2930 0.0175 0.0081 0.114 Uiso 1 1 calc R U . . .
H25C H 0.2731 0.1368 -0.0112 0.114 Uiso 1 1 calc R U . . .
C26 C 0.34491(9) 0.2488(2) 0.05031(12) 0.0391(7) Uani 1 1 d . . . . .
C27 C 0.31472(13) 0.3402(3) 0.01752(16) 0.0750(13) Uani 1 1 d . . . . .
H27A H 0.2873 0.3101 -0.0129 0.112 Uiso 1 1 calc R U . . .
H27B H 0.3236 0.3860 0.0006 0.112 Uiso 1 1 calc R U . . .
H27C H 0.3135 0.3841 0.0435 0.112 Uiso 1 1 calc R U . . .
C28 C 0.38915(9) 0.2609(2) 0.08806(12) 0.0394(7) Uani 1 1 d . . . . .
C29 C 0.41228(15) 0.3669(3) 0.10504(19) 0.0761(13) Uani 1 1 d . . . . .
H29A H 0.4176 0.3955 0.1395 0.114 Uiso 1 1 calc R U . . .
H29B H 0.3957 0.4196 0.0738 0.114 Uiso 1 1 calc R U . . .
H29C H 0.4386 0.3548 0.1130 0.114 Uiso 1 1 calc R U . . .
C60 C 0.55289(18) 0.9637(5) 0.1360(3) 0.1011(18) Uani 1 1 d . . . . .
H60A H 0.5358 0.9014 0.1110 0.121 Uiso 1 1 calc R U . . .
H60B H 0.5596 1.0096 0.1160 0.121 Uiso 1 1 calc R U . . .
C61 C 0.5891(2) 0.9266(6) 0.1883(4) 0.146(3) Uani 1 1 d . . . . .
H61A H 0.6117 0.9794 0.2034 0.176 Uiso 1 1 calc R U . . .
H61B H 0.5974 0.8556 0.1829 0.176 Uiso 1 1 calc R U . . .
C62 C 0.5816(3) 0.9150(9) 0.2274(3) 0.211(5) Uani 1 1 d . . . . .
H62A H 0.6042 0.9484 0.2646 0.253 Uiso 1 1 calc R U . . .
H62B H 0.5796 0.8370 0.2336 0.253 Uiso 1 1 calc R U . . .
C63 C 0.54229(16) 0.9709(5) 0.2020(2) 0.0978(16) Uani 1 1 d . . . . .
H63A H 0.5457 1.0249 0.2290 0.117 Uiso 1 1 calc R U . . .
H63B H 0.5207 0.9179 0.1916 0.117 Uiso 1 1 calc R U . . .
O70 O 0.2032(2) 0.5315(7) 0.7970(3) 0.233(3) Uani 1 1 d . . . . .
C70 C 0.2388(3) 0.5208(12) 0.8128(4) 0.229(7) Uani 1 1 d . . . . .
H70A H 0.2417 0.5678 0.7889 0.275 Uiso 1 1 calc R U . . .
H70B H 0.2428 0.4442 0.8069 0.275 Uiso 1 1 calc R U . . .
C71 C 0.2689(2) 0.5479(8) 0.8694(4) 0.182(4) Uani 1 1 d . . . . .
H71A H 0.2837 0.6147 0.8732 0.219 Uiso 1 1 calc R U . . .
H71B H 0.2891 0.4879 0.8905 0.219 Uiso 1 1 calc R U . . .
C72 C 0.2053(2) 0.5717(8) 0.8412(3) 0.149(3) Uani 1 1 d . . . . .
H72A H 0.1878 0.5276 0.8458 0.179 Uiso 1 1 calc R U . . .
H72B H 0.1955 0.6481 0.8334 0.179 Uiso 1 1 calc R U . . .
C73 C 0.2466(2) 0.5660(7) 0.8907(3) 0.145(3) Uani 1 1 d . . . . .
H73A H 0.2510 0.5050 0.9155 0.174 Uiso 1 1 calc R U . . .
H73B H 0.2554 0.6348 0.9127 0.174 Uiso 1 1 calc R U . . .
C80 C 0.4706(2) 0.6372(8) 0.2057(3) 0.141(3) Uani 1 1 d . . . . .
H80A H 0.4721 0.6322 0.1744 0.169 Uiso 1 1 calc R U . . .
H80B H 0.4427 0.6128 0.1903 0.169 Uiso 1 1 calc R U . . .
C81 C 0.4759(3) 0.7452(7) 0.2229(4) 0.199(5) Uani 1 1 d . . . . .
H81A H 0.4588 0.7639 0.2339 0.238 Uiso 1 1 calc R U . . .
H81B H 0.4695 0.7959 0.1927 0.238 Uiso 1 1 calc R U . . .
N1 N 0.41555(6) -0.02117(18) 0.00312(9) 0.0312(5) Uani 1 1 d . . . . .
N2 N 0.43229(6) 0.14372(17) -0.00096(9) 0.0296(5) Uani 1 1 d . . . . .
O60 O 0.53128(16) 1.0261(4) 0.1497(2) 0.1491(17) Uani 1 1 d . . . . .
O80 O 0.5000 0.5679(6) 0.2500 0.143(2) Uani 1 2 d S T P . .
K1 K 0.64476(2) 0.45168(5) 0.24257(3) 0.03796(15) Uani 1 1 d . . . . .
Ru1 Ru 0.37030(2) 0.14271(2) 0.01922(2) 0.02629(8) Uani 1 1 d . . . . .
O1 O 0.72362(19) 0.3741(7) 0.3242(3) 0.0538(18) Uani 0.467(7) 1 d . . P A 1
O2 O 0.6584(3) 0.2705(5) 0.3092(3) 0.0593(19) Uani 0.467(7) 1 d . . P A 1
O3 O 0.5811(2) 0.3840(7) 0.2439(3) 0.0551(18) Uani 0.467(7) 1 d . . P A 1
O4 O 0.5633(2) 0.5299(8) 0.1600(3) 0.0564(19) Uani 0.467(7) 1 d . . P A 1
O5 O 0.6307(3) 0.6451(6) 0.1841(3) 0.0578(19) Uani 0.467(7) 1 d . . P A 1
O6 O 0.7077(3) 0.5342(7) 0.2452(3) 0.0582(19) Uani 0.467(7) 1 d . . P A 1
C30 C 0.7294(7) 0.2919(16) 0.3567(7) 0.071(7) Uani 0.467(7) 1 d . . P A 1
H30A H 0.7552 0.3071 0.3960 0.086 Uiso 0.467(7) 1 calc R U P A 1
H30B H 0.7347 0.2263 0.3431 0.086 Uiso 0.467(7) 1 calc R U P A 1
C31 C 0.6999(4) 0.2648(9) 0.3610(5) 0.082(3) Uani 0.467(7) 1 d . . P A 1
H31A H 0.7028 0.3138 0.3894 0.098 Uiso 0.467(7) 1 calc R U P A 1
H31B H 0.7053 0.1896 0.3761 0.098 Uiso 0.467(7) 1 calc R U P A 1
C32 C 0.6201(9) 0.2297(12) 0.2953(11) 0.092(6) Uani 0.467(7) 1 d . . P A 1
H32A H 0.6145 0.1584 0.2763 0.110 Uiso 0.467(7) 1 calc R U P A 1
H32B H 0.6266 0.2143 0.3324 0.110 Uiso 0.467(7) 1 calc R U P A 1
C33 C 0.5876(5) 0.2787(13) 0.2666(5) 0.078(4) Uani 0.467(7) 1 d . . P A 1
H33A H 0.5785 0.2815 0.2899 0.094 Uiso 0.467(7) 1 calc R U P A 1
H33B H 0.5676 0.2309 0.2336 0.094 Uiso 0.467(7) 1 calc R U P A 1
C34 C 0.5421(9) 0.3970(18) 0.1931(13) 0.071(4) Uani 0.467(7) 1 d . . P A 1
H34A H 0.5217 0.3806 0.1985 0.085 Uiso 0.467(7) 1 calc R U P A 1
H34B H 0.5376 0.3452 0.1645 0.085 Uiso 0.467(7) 1 calc R U P A 1
C35 C 0.5359(3) 0.5119(11) 0.1713(4) 0.067(3) Uani 0.467(7) 1 d . . P A 1
H35A H 0.5070 0.5221 0.1359 0.081 Uiso 0.467(7) 1 calc R U P A 1
H35B H 0.5415 0.5645 0.2004 0.081 Uiso 0.467(7) 1 calc R U P A 1
C36 C 0.5589(8) 0.6313(14) 0.1306(8) 0.069(6) Uani 0.467(7) 1 d . . P A 1
H36A H 0.5331 0.6271 0.0904 0.083 Uiso 0.467(7) 1 calc R U P A 1
H36B H 0.5560 0.6928 0.1490 0.083 Uiso 0.467(7) 1 calc R U P A 1
C37 C 0.5904(4) 0.6529(8) 0.1309(4) 0.066(3) Uani 0.467(7) 1 d . . P A 1
H37A H 0.5867 0.7276 0.1160 0.079 Uiso 0.467(7) 1 calc R U P A 1
H37B H 0.5885 0.6022 0.1038 0.079 Uiso 0.467(7) 1 calc R U P A 1
C38 C 0.6603(7) 0.6694(15) 0.1781(7) 0.073(5) Uani 0.467(7) 1 d . . P A 1
H38A H 0.6580 0.7469 0.1674 0.087 Uiso 0.467(7) 1 calc R U P A 1
H38B H 0.6555 0.6241 0.1473 0.087 Uiso 0.467(7) 1 calc R U P A 1
C39 C 0.7027(4) 0.6473(13) 0.2335(5) 0.076(3) Uani 0.467(7) 1 d . . P A 1
H39A H 0.7238 0.6733 0.2310 0.091 Uiso 0.467(7) 1 calc R U P A 1
H39B H 0.7065 0.6871 0.2650 0.091 Uiso 0.467(7) 1 calc R U P A 1
C40 C 0.7483(5) 0.5095(14) 0.2945(8) 0.061(4) Uani 0.467(7) 1 d . . P A 1
H40A H 0.7564 0.5565 0.3268 0.073 Uiso 0.467(7) 1 calc R U P A 1
H40B H 0.7678 0.5218 0.2871 0.073 Uiso 0.467(7) 1 calc R U P A 1
C41 C 0.7488(3) 0.3886(12) 0.3089(4) 0.065(3) Uani 0.467(7) 1 d . . P A 1
H41A H 0.7385 0.3426 0.2753 0.078 Uiso 0.467(7) 1 calc R U P A 1
H41B H 0.7774 0.3659 0.3411 0.078 Uiso 0.467(7) 1 calc R U P A 1
O1A O 0.72963(19) 0.4209(6) 0.3090(2) 0.0530(15) Uani 0.533(7) 1 d . . P A 2
O2A O 0.6838(2) 0.2722(4) 0.3179(3) 0.0545(15) Uani 0.533(7) 1 d . . P A 2
O3A O 0.6019(2) 0.3327(6) 0.2689(3) 0.0646(18) Uani 0.533(7) 1 d . . P A 2
O4A O 0.56114(17) 0.4788(6) 0.1775(3) 0.0584(17) Uani 0.533(7) 1 d . . P A 2
O5A O 0.6072(2) 0.6385(5) 0.1739(3) 0.0524(16) Uani 0.533(7) 1 d . . P A 2
O6A O 0.6893(2) 0.5783(6) 0.2216(3) 0.0517(15) Uani 0.533(7) 1 d . . P A 2
C30A C 0.7442(3) 0.3159(8) 0.3306(4) 0.064(2) Uani 0.533(7) 1 d . . P A 2
H30C H 0.7744 0.3201 0.3622 0.077 Uiso 0.533(7) 1 calc R U P A 2
H30D H 0.7398 0.2706 0.3000 0.077 Uiso 0.533(7) 1 calc R U P A 2
C31A C 0.7261(7) 0.2631(16) 0.3508(9) 0.087(7) Uani 0.533(7) 1 d . . P A 2
H31C H 0.7331 0.1847 0.3551 0.104 Uiso 0.533(7) 1 calc R U P A 2
H31D H 0.7390 0.2919 0.3895 0.104 Uiso 0.533(7) 1 calc R U P A 2
C32A C 0.6650(4) 0.2473(8) 0.3421(6) 0.079(3) Uani 0.533(7) 1 d . . P A 2
H32C H 0.6686 0.1679 0.3498 0.095 Uiso 0.533(7) 1 calc R U P A 2
H32D H 0.6818 0.2837 0.3799 0.095 Uiso 0.533(7) 1 calc R U P A 2
C33A C 0.6292(6) 0.2671(14) 0.3193(7) 0.088(4) Uani 0.533(7) 1 d . . P A 2
H33C H 0.6294 0.3007 0.3492 0.106 Uiso 0.533(7) 1 calc R U P A 2
H33D H 0.6154 0.1955 0.3105 0.106 Uiso 0.533(7) 1 calc R U P A 2
C34A C 0.5589(3) 0.3241(9) 0.2217(6) 0.090(4) Uani 0.533(7) 1 d . . P A 2
H34C H 0.5448 0.2896 0.2346 0.108 Uiso 0.533(7) 1 calc R U P A 2
H34D H 0.5549 0.2768 0.1920 0.108 Uiso 0.533(7) 1 calc R U P A 2
C35A C 0.5395(7) 0.4366(14) 0.1955(11) 0.071(4) Uani 0.533(7) 1 d . . P A 2
H35C H 0.5097 0.4294 0.1626 0.085 Uiso 0.533(7) 1 calc R U P A 2
H35D H 0.5428 0.4851 0.2244 0.085 Uiso 0.533(7) 1 calc R U P A 2
C36A C 0.5454(3) 0.5821(10) 0.1530(4) 0.070(3) Uani 0.533(7) 1 d . . P A 2
H36C H 0.5157 0.5762 0.1194 0.084 Uiso 0.533(7) 1 calc R U P A 2
H36D H 0.5482 0.6316 0.1812 0.084 Uiso 0.533(7) 1 calc R U P A 2
C37A C 0.5668(7) 0.623(2) 0.1365(10) 0.125(11) Uani 0.533(7) 1 d . . P A 2
H37C H 0.5614 0.5741 0.1064 0.151 Uiso 0.533(7) 1 calc R U P A 2
H37D H 0.5542 0.6943 0.1180 0.151 Uiso 0.533(7) 1 calc R U P A 2
C38A C 0.6277(4) 0.6774(7) 0.1532(5) 0.068(3) Uani 0.533(7) 1 d . . P A 2
H38C H 0.6165 0.7497 0.1351 0.081 Uiso 0.533(7) 1 calc R U P A 2
H38D H 0.6228 0.6266 0.1240 0.081 Uiso 0.533(7) 1 calc R U P A 2
C39A C 0.6730(5) 0.6864(13) 0.2018(7) 0.068(4) Uani 0.533(7) 1 d . . P A 2
H39C H 0.6868 0.7231 0.1888 0.082 Uiso 0.533(7) 1 calc R U P A 2
H39D H 0.6779 0.7299 0.2332 0.082 Uiso 0.533(7) 1 calc R U P A 2
C40A C 0.7326(3) 0.5800(9) 0.2671(5) 0.071(3) Uani 0.533(7) 1 d . . P A 2
H40C H 0.7390 0.6246 0.2992 0.085 Uiso 0.533(7) 1 calc R U P A 2
H40D H 0.7468 0.6123 0.2538 0.085 Uiso 0.533(7) 1 calc R U P A 2
C41A C 0.7472(4) 0.4629(13) 0.2870(8) 0.063(4) Uani 0.533(7) 1 d . . P A 2
H41C H 0.7395 0.4178 0.2544 0.076 Uiso 0.533(7) 1 calc R U P A 2
H41D H 0.7777 0.4616 0.3167 0.076 Uiso 0.533(7) 1 calc R U P A 2
O8 O 0.6725(3) 0.6107(11) 0.3256(4) 0.066(3) Uani 0.55(3) 1 d . . P A 3
C46 C 0.7065(9) 0.588(3) 0.3883(11) 0.088(8) Uani 0.55(3) 1 d . . P A 3
H46A H 0.7089 0.5080 0.3953 0.106 Uiso 0.55(3) 1 calc R U P A 3
H46B H 0.7332 0.6146 0.4003 0.106 Uiso 0.55(3) 1 calc R U P A 3
C47 C 0.6976(5) 0.6372(18) 0.4180(5) 0.070(4) Uani 0.55(3) 1 d . . P A 3
H47A H 0.7087 0.7123 0.4278 0.084 Uiso 0.55(3) 1 calc R U P A 3
H47B H 0.7098 0.5971 0.4540 0.084 Uiso 0.55(3) 1 calc R U P A 3
C48 C 0.6503(4) 0.6391(19) 0.3801(6) 0.091(5) Uani 0.55(3) 1 d . . P A 3
H48A H 0.6393 0.5709 0.3832 0.109 Uiso 0.55(3) 1 calc R U P A 3
H48B H 0.6404 0.7024 0.3886 0.109 Uiso 0.55(3) 1 calc R U P A 3
C49 C 0.6402(7) 0.650(2) 0.3221(8) 0.084(6) Uani 0.55(3) 1 d . . P A 3
H49A H 0.6148 0.6080 0.2929 0.101 Uiso 0.55(3) 1 calc R U P A 3
H49B H 0.6351 0.7273 0.3102 0.101 Uiso 0.55(3) 1 calc R U P A 3
O8A O 0.6682(4) 0.5593(19) 0.3352(8) 0.095(6) Uani 0.45(3) 1 d . . P A 4
C46A C 0.7069(11) 0.609(3) 0.3773(13) 0.065(5) Uani 0.45(3) 1 d . . P A 4
H46C H 0.7133 0.6648 0.3603 0.078 Uiso 0.45(3) 1 calc R U P A 4
H46D H 0.7294 0.5544 0.3979 0.078 Uiso 0.45(3) 1 calc R U P A 4
C47A C 0.6997(11) 0.664(3) 0.4193(13) 0.137(12) Uani 0.45(3) 1 d . . P A 4
H47C H 0.7031 0.6110 0.4467 0.164 Uiso 0.45(3) 1 calc R U P A 4
H47D H 0.7176 0.7281 0.4401 0.164 Uiso 0.45(3) 1 calc R U P A 4
C48A C 0.6569(8) 0.694(2) 0.3745(9) 0.103(7) Uani 0.45(3) 1 d . . P A 4
H48C H 0.6427 0.7016 0.3908 0.124 Uiso 0.45(3) 1 calc R U P A 4
H48D H 0.6555 0.7649 0.3577 0.124 Uiso 0.45(3) 1 calc R U P A 4
C49A C 0.6375(10) 0.614(4) 0.3321(14) 0.142(15) Uani 0.45(3) 1 d . . P A 4
H49C H 0.6172 0.6472 0.2939 0.171 Uiso 0.45(3) 1 calc R U P A 4
H49D H 0.6227 0.5618 0.3385 0.171 Uiso 0.45(3) 1 calc R U P A 4
O7 O 0.62639(9) 0.3095(2) 0.16069(13) 0.0765(8) Uani 1 1 d . . . . .
C42 C 0.62601(14) 0.1982(4) 0.16811(19) 0.0753(11) Uani 1 1 d . . . . .
H42A H 0.5978 0.1690 0.1392 0.090 Uiso 1 1 calc R U . . .
H42B H 0.6350 0.1828 0.2067 0.090 Uiso 1 1 calc R U . . .
C43 C 0.65438(13) 0.1469(4) 0.1615(2) 0.0792(12) Uani 1 1 d . . . . .
H43A H 0.6778 0.1125 0.1979 0.095 Uiso 1 1 calc R U . . .
H43B H 0.6398 0.0903 0.1313 0.095 Uiso 1 1 calc R U . . .
C44 C 0.66921(14) 0.2336(4) 0.14550(19) 0.0776(12) Uani 1 1 d . . . . .
H44A H 0.6699 0.2093 0.1149 0.093 Uiso 1 1 calc R U . . .
H44B H 0.6971 0.2583 0.1789 0.093 Uiso 1 1 calc R U . . .
C45 C 0.63751(18) 0.3226(4) 0.1244(2) 0.0964(16) Uani 1 1 d . . . . .
H45A H 0.6495 0.3955 0.1294 0.116 Uiso 1 1 calc R U . . .
H45B H 0.6133 0.3120 0.0835 0.116 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 N1 1.388(3) . ?
C1 N2 1.389(3) . ?
C1 Ru1 1.959(2) . ?
C2 C8 1.396(4) . ?
C2 C3 1.413(4) . ?
C2 N1 1.429(4) . ?
C3 C5 1.400(4) . ?
C3 C4 1.479(4) . ?
C4 Ru1 2.164(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.385(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.509(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.334(4) . ?
C10 N1 1.393(3) . ?
C10 H10 0.9500 . ?
C11 N2 1.398(3) . ?
C11 H11 0.9500 . ?
C12 C18 1.400(4) . ?
C12 C13 1.415(4) . ?
C12 N2 1.427(3) . ?
C13 C15 1.400(4) . ?
C13 C14 1.478(4) . ?
C14 Ru1 2.150(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.383(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.513(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C28 1.419(4) . ?
C20 C22 1.422(4) . ?
C20 C21 1.507(4) . ?
C20 Ru1 2.198(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.431(4) . ?
C22 C23 1.508(5) . ?
C22 Ru1 2.232(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.410(4) . ?
C24 C25 1.503(4) . ?
C24 Ru1 2.229(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.441(4) . ?
C26 C27 1.499(4) . ?
C26 Ru1 2.233(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.504(4) . ?
C28 Ru1 2.230(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C60 C61 1.401(9) . ?
C60 O60 1.435(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.409(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.472(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 O60 1.499(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
O70 C70 1.253(9) . ?
O70 C72 1.376(9) . ?
C70 C71 1.373(11) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C73 1.454(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.395(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C80 C81 1.388(10) . ?
C80 O80 1.394(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C81 1.601(16) 2_655 ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
O80 C80 1.394(8) 2_655 ?
K1 O8A 2.657(13) . ?
K1 O7 2.710(3) . ?
K1 O4A 2.741(6) . ?
K1 O1 2.749(6) . ?
K1 O6 2.781(7) . ?
K1 O8 2.784(12) . ?
K1 O1A 2.786(6) . ?
K1 O5 2.790(7) . ?
K1 O6A 2.795(7) . ?
K1 O3A 2.796(7) . ?
K1 O2 2.804(7) . ?
K1 O5A 2.809(6) . ?
O1 C30 1.32(2) . ?
O1 C41 1.406(15) . ?
O2 C31 1.421(16) . ?
O2 C32 1.47(2) . ?
O3 C34 1.37(3) . ?
O3 C33 1.406(18) . ?
O4 C35 1.414(14) . ?
O4 C36 1.47(2) . ?
O5 C38 1.40(2) . ?
O5 C37 1.412(14) . ?
O6 C40 1.41(2) . ?
O6 C39 1.414(17) . ?
C30 C31 1.37(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.21(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.51(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.35(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.50(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.54(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
O1A C41A 1.37(2) . ?
O1A C30A 1.397(12) . ?
O2A C31A 1.38(2) . ?
O2A C32A 1.412(13) . ?
O3A C34A 1.423(15) . ?
O3A C33A 1.437(19) . ?
O4A C36A 1.403(14) . ?
O4A C35A 1.42(3) . ?
O5A C37A 1.32(2) . ?
O5A C38A 1.430(13) . ?
O6A C40A 1.419(12) . ?
O6A C39A 1.436(18) . ?
C30A C31A 1.40(3) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A C33A 1.21(2) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A C35A 1.54(2) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C36A C37A 1.37(3) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C38A C39A 1.493(18) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A C41A 1.528(17) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
O8 C49 1.38(3) . ?
O8 C46 1.51(3) . ?
C46 C47 1.32(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.54(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.53(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
O8A C49A 1.40(3) . ?
O8A C46A 1.41(4) . ?
C46A C47A 1.63(5) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C47A C48A 1.45(4) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C48A C49A 1.40(5) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
O7 C42 1.386(5) . ?
O7 C45 1.449(6) . ?
C42 C43 1.468(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.461(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.513(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 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
N1 C1 N2 102.8(2) . . ?
N1 C1 Ru1 127.29(18) . . ?
N2 C1 Ru1 128.56(18) . . ?
C8 C2 C3 122.7(3) . . ?
C8 C2 N1 121.1(2) . . ?
C3 C2 N1 116.2(2) . . ?
C5 C3 C2 116.1(3) . . ?
C5 C3 C4 123.9(3) . . ?
C2 C3 C4 120.0(2) . . ?
C3 C4 Ru1 107.53(17) . . ?
C3 C4 H4A 110.2 . . ?
Ru1 C4 H4A 110.2 . . ?
C3 C4 H4B 110.2 . . ?
Ru1 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
C6 C5 C3 122.1(3) . . ?
C6 C5 H5 119.0 . . ?
C3 C5 H5 119.0 . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C2 118.5(3) . . ?
C7 C8 C9 119.5(3) . . ?
C2 C8 C9 122.0(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 N1 107.3(2) . . ?
C11 C10 H10 126.3 . . ?
N1 C10 H10 126.3 . . ?
C10 C11 N2 107.5(2) . . ?
C10 C11 H11 126.2 . . ?
N2 C11 H11 126.2 . . ?
C18 C12 C13 122.5(3) . . ?
C18 C12 N2 121.3(2) . . ?
C13 C12 N2 116.2(2) . . ?
C15 C13 C12 116.2(2) . . ?
C15 C13 C14 123.6(2) . . ?
C12 C13 C14 120.2(2) . . ?
C13 C14 Ru1 108.37(17) . . ?
C13 C14 H14A 110.0 . . ?
Ru1 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
Ru1 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C16 C15 C13 122.2(3) . . ?
C16 C15 H15 118.9 . . ?
C13 C15 H15 118.9 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.0(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C12 118.1(3) . . ?
C17 C18 C19 118.7(3) . . ?
C12 C18 C19 123.2(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C28 C20 C22 109.4(2) . . ?
C28 C20 C21 125.5(3) . . ?
C22 C20 C21 124.8(3) . . ?
C28 C20 Ru1 72.52(16) . . ?
C22 C20 Ru1 72.57(16) . . ?
C21 C20 Ru1 125.3(2) . . ?
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 C24 106.8(3) . . ?
C20 C22 C23 126.8(3) . . ?
C24 C22 C23 126.0(3) . . ?
C20 C22 Ru1 70.00(16) . . ?
C24 C22 Ru1 71.17(16) . . ?
C23 C22 Ru1 130.0(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C22 108.9(2) . . ?
C26 C24 C25 126.3(3) . . ?
C22 C24 C25 124.7(3) . . ?
C26 C24 Ru1 71.75(15) . . ?
C22 C24 Ru1 71.40(16) . . ?
C25 C24 Ru1 124.7(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 C28 108.0(2) . . ?
C24 C26 C27 127.3(3) . . ?
C28 C26 C27 124.6(3) . . ?
C24 C26 Ru1 71.41(15) . . ?
C28 C26 Ru1 71.04(15) . . ?
C27 C26 Ru1 125.9(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 C26 106.9(3) . . ?
C20 C28 C29 126.6(3) . . ?
C26 C28 C29 125.9(3) . . ?
C20 C28 Ru1 70.10(16) . . ?
C26 C28 Ru1 71.29(15) . . ?
C29 C28 Ru1 130.5(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C61 C60 O60 106.0(5) . . ?
C61 C60 H60A 110.5 . . ?
O60 C60 H60A 110.5 . . ?
C61 C60 H60B 110.5 . . ?
O60 C60 H60B 110.5 . . ?
H60A C60 H60B 108.7 . . ?
C60 C61 C62 108.8(5) . . ?
C60 C61 H61A 109.9 . . ?
C62 C61 H61A 109.9 . . ?
C60 C61 H61B 109.9 . . ?
C62 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
C61 C62 C63 106.8(6) . . ?
C61 C62 H62A 110.4 . . ?
C63 C62 H62A 110.4 . . ?
C61 C62 H62B 110.4 . . ?
C63 C62 H62B 110.4 . . ?
H62A C62 H62B 108.6 . . ?
C62 C63 O60 104.6(5) . . ?
C62 C63 H63A 110.8 . . ?
O60 C63 H63A 110.8 . . ?
C62 C63 H63B 110.8 . . ?
O60 C63 H63B 110.8 . . ?
H63A C63 H63B 108.9 . . ?
C70 O70 C72 110.0(7) . . ?
O70 C70 C71 112.2(7) . . ?
O70 C70 H70A 109.2 . . ?
C71 C70 H70A 109.2 . . ?
O70 C70 H70B 109.2 . . ?
C71 C70 H70B 109.2 . . ?
H70A C70 H70B 107.9 . . ?
C70 C71 C73 104.5(5) . . ?
C70 C71 H71A 110.9 . . ?
C73 C71 H71A 110.9 . . ?
C70 C71 H71B 110.9 . . ?
C73 C71 H71B 110.9 . . ?
H71A C71 H71B 108.9 . . ?
O70 C72 C73 107.2(7) . . ?
O70 C72 H72A 110.3 . . ?
C73 C72 H72A 110.3 . . ?
O70 C72 H72B 110.3 . . ?
C73 C72 H72B 110.3 . . ?
H72A C72 H72B 108.5 . . ?
C72 C73 C71 104.0(7) . . ?
C72 C73 H73A 111.0 . . ?
C71 C73 H73A 111.0 . . ?
C72 C73 H73B 111.0 . . ?
C71 C73 H73B 111.0 . . ?
H73A C73 H73B 109.0 . . ?
C81 C80 O80 112.9(7) . . ?
C81 C80 H80A 109.0 . . ?
O80 C80 H80A 109.0 . . ?
C81 C80 H80B 109.0 . . ?
O80 C80 H80B 109.0 . . ?
H80A C80 H80B 107.8 . . ?
C80 C81 C81 100.5(5) . 2_655 ?
C80 C81 H81A 111.7 . . ?
C81 C81 H81A 111.7 2_655 . ?
C80 C81 H81B 111.7 . . ?
C81 C81 H81B 111.7 2_655 . ?
H81A C81 H81B 109.5 . . ?
C1 N1 C10 111.3(2) . . ?
C1 N1 C2 121.3(2) . . ?
C10 N1 C2 126.6(2) . . ?
C1 N2 C11 110.9(2) . . ?
C1 N2 C12 121.3(2) . . ?
C11 N2 C12 127.4(2) . . ?
C60 O60 C63 103.7(5) . . ?
C80 O80 C80 104.7(9) 2_655 . ?
O8A K1 O7 169.5(6) . . ?
O7 K1 O4A 86.09(14) . . ?
O7 K1 O1 94.50(15) . . ?
O7 K1 O6 88.47(16) . . ?
O1 K1 O6 61.4(2) . . ?
O7 K1 O8 171.2(2) . . ?
O7 K1 O1A 93.58(14) . . ?
O4A K1 O1A 179.1(2) . . ?
O7 K1 O5 98.35(17) . . ?
O1 K1 O5 120.8(3) . . ?
O6 K1 O5 61.5(3) . . ?
O7 K1 O6A 89.59(14) . . ?
O4A K1 O6A 120.3(2) . . ?
O1A K1 O6A 60.5(2) . . ?
O7 K1 O3A 93.65(14) . . ?
O4A K1 O3A 60.4(2) . . ?
O1A K1 O3A 118.8(2) . . ?
O6A K1 O3A 176.73(17) . . ?
O7 K1 O2 87.50(16) . . ?
O1 K1 O2 60.1(3) . . ?
O6 K1 O2 120.8(3) . . ?
O5 K1 O2 173.9(2) . . ?
O7 K1 O5A 98.56(14) . . ?
O4A K1 O5A 60.7(2) . . ?
O1A K1 O5A 120.2(2) . . ?
O6A K1 O5A 61.3(2) . . ?
O3A K1 O5A 118.5(2) . . ?
C1 Ru1 C14 79.28(10) . . ?
C1 Ru1 C4 78.61(10) . . ?
C14 Ru1 C4 87.16(11) . . ?
C1 Ru1 C20 104.10(10) . . ?
C14 Ru1 C20 135.03(12) . . ?
C4 Ru1 C20 137.78(12) . . ?
C1 Ru1 C24 154.06(11) . . ?
C14 Ru1 C24 126.31(11) . . ?
C4 Ru1 C24 96.85(10) . . ?
C20 Ru1 C24 62.28(10) . . ?
C1 Ru1 C28 121.47(10) . . ?
C14 Ru1 C28 102.17(11) . . ?
C4 Ru1 C28 158.89(10) . . ?
C20 Ru1 C28 37.38(11) . . ?
C24 Ru1 C28 62.33(10) . . ?
C1 Ru1 C22 118.29(11) . . ?
C14 Ru1 C22 160.66(10) . . ?
C4 Ru1 C22 103.54(11) . . ?
C20 Ru1 C22 37.43(11) . . ?
C24 Ru1 C22 37.43(11) . . ?
C28 Ru1 C22 62.64(11) . . ?
C1 Ru1 C26 158.47(11) . . ?
C14 Ru1 C26 98.33(11) . . ?
C4 Ru1 C26 122.82(10) . . ?
C20 Ru1 C26 62.44(10) . . ?
C24 Ru1 C26 36.84(11) . . ?
C28 Ru1 C26 37.67(10) . . ?
C22 Ru1 C26 62.34(11) . . ?
C30 O1 C41 121.3(16) . . ?
C30 O1 K1 118.7(12) . . ?
C41 O1 K1 112.8(7) . . ?
C31 O2 C32 130.5(14) . . ?
C31 O2 K1 112.3(8) . . ?
C32 O2 K1 112.2(10) . . ?
C34 O3 C33 112.3(14) . . ?
C34 O3 K1 114.6(14) . . ?
C33 O3 K1 112.7(8) . . ?
C35 O4 C36 118.0(16) . . ?
C35 O4 K1 116.5(7) . . ?
C36 O4 K1 116.1(11) . . ?
C38 O5 C37 110.8(11) . . ?
C38 O5 K1 114.6(9) . . ?
C37 O5 K1 113.4(7) . . ?
C40 O6 C39 111.3(11) . . ?
C40 O6 K1 116.0(9) . . ?
C39 O6 K1 111.2(7) . . ?
O1 C30 C31 120.5(17) . . ?
O1 C30 H30A 107.2 . . ?
C31 C30 H30A 107.2 . . ?
O1 C30 H30B 107.2 . . ?
C31 C30 H30B 107.2 . . ?
H30A C30 H30B 106.8 . . ?
C30 C31 O2 115.6(12) . . ?
C30 C31 H31A 108.4 . . ?
O2 C31 H31A 108.4 . . ?
C30 C31 H31B 108.4 . . ?
O2 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C33 C32 O2 124.4(14) . . ?
C33 C32 H32A 106.2 . . ?
O2 C32 H32A 106.2 . . ?
C33 C32 H32B 106.2 . . ?
O2 C32 H32B 106.2 . . ?
H32A C32 H32B 106.4 . . ?
C32 C33 O3 125.9(15) . . ?
C32 C33 H33A 105.9 . . ?
O3 C33 H33A 105.9 . . ?
C32 C33 H33B 105.9 . . ?
O3 C33 H33B 105.9 . . ?
H33A C33 H33B 106.2 . . ?
O3 C34 C35 110.6(19) . . ?
O3 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
O3 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
O4 C35 C34 108.1(14) . . ?
O4 C35 H35A 110.1 . . ?
C34 C35 H35A 110.1 . . ?
O4 C35 H35B 110.1 . . ?
C34 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
C37 C36 O4 114.6(17) . . ?
C37 C36 H36A 108.6 . . ?
O4 C36 H36A 108.6 . . ?
C37 C36 H36B 108.6 . . ?
O4 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C36 C37 O5 116.9(13) . . ?
C36 C37 H37A 108.1 . . ?
O5 C37 H37A 108.1 . . ?
C36 C37 H37B 108.1 . . ?
O5 C37 H37B 108.1 . . ?
H37A C37 H37B 107.3 . . ?
O5 C38 C39 109.6(13) . . ?
O5 C38 H38A 109.8 . . ?
C39 C38 H38A 109.8 . . ?
O5 C38 H38B 109.8 . . ?
C39 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
O6 C39 C38 109.8(12) . . ?
O6 C39 H39A 109.7 . . ?
C38 C39 H39A 109.7 . . ?
O6 C39 H39B 109.7 . . ?
C38 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
O6 C40 C41 107.2(11) . . ?
O6 C40 H40A 110.3 . . ?
C41 C40 H40A 110.3 . . ?
O6 C40 H40B 110.3 . . ?
C41 C40 H40B 110.3 . . ?
H40A C40 H40B 108.5 . . ?
O1 C41 C40 109.6(12) . . ?
O1 C41 H41A 109.7 . . ?
C40 C41 H41A 109.7 . . ?
O1 C41 H41B 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
C41A O1A C30A 111.2(12) . . ?
C41A O1A K1 115.8(8) . . ?
C30A O1A K1 116.3(7) . . ?
C31A O2A C32A 119.7(13) . . ?
C31A O2A K1 117.7(10) . . ?
C32A O2A K1 111.0(7) . . ?
C34A O3A C33A 132.0(11) . . ?
C34A O3A K1 112.7(7) . . ?
C33A O3A K1 111.9(8) . . ?
C36A O4A C35A 109.3(10) . . ?
C36A O4A K1 116.5(6) . . ?
C35A O4A K1 121.3(11) . . ?
C37A O5A C38A 118.3(15) . . ?
C37A O5A K1 109.1(13) . . ?
C38A O5A K1 112.7(5) . . ?
C40A O6A C39A 111.6(10) . . ?
C40A O6A K1 114.6(6) . . ?
C39A O6A K1 113.5(7) . . ?
O1A C30A C31A 115.5(12) . . ?
O1A C30A H30C 108.4 . . ?
C31A C30A H30C 108.4 . . ?
O1A C30A H30D 108.4 . . ?
C31A C30A H30D 108.4 . . ?
H30C C30A H30D 107.5 . . ?
O2A C31A C30A 116.9(15) . . ?
O2A C31A H31C 108.1 . . ?
C30A C31A H31C 108.1 . . ?
O2A C31A H31D 108.1 . . ?
C30A C31A H31D 108.1 . . ?
H31C C31A H31D 107.3 . . ?
C33A C32A O2A 124.1(13) . . ?
C33A C32A H32C 106.3 . . ?
O2A C32A H32C 106.3 . . ?
C33A C32A H32D 106.3 . . ?
O2A C32A H32D 106.3 . . ?
H32C C32A H32D 106.4 . . ?
C32A C33A O3A 125.3(12) . . ?
C32A C33A H33C 106.0 . . ?
O3A C33A H33C 106.0 . . ?
C32A C33A H33D 106.0 . . ?
O3A C33A H33D 106.0 . . ?
H33C C33A H33D 106.3 . . ?
O3A C34A C35A 111.6(13) . . ?
O3A C34A H34C 109.3 . . ?
C35A C34A H34C 109.3 . . ?
O3A C34A H34D 109.3 . . ?
C35A C34A H34D 109.3 . . ?
H34C C34A H34D 108.0 . . ?
O4A C35A C34A 105.3(13) . . ?
O4A C35A H35C 110.7 . . ?
C34A C35A H35C 110.7 . . ?
O4A C35A H35D 110.7 . . ?
C34A C35A H35D 110.7 . . ?
H35C C35A H35D 108.8 . . ?
C37A C36A O4A 109.1(14) . . ?
C37A C36A H36C 109.9 . . ?
O4A C36A H36C 109.9 . . ?
C37A C36A H36D 109.9 . . ?
O4A C36A H36D 109.9 . . ?
H36C C36A H36D 108.3 . . ?
O5A C37A C36A 121(2) . . ?
O5A C37A K1 49.8(9) . . ?
C36A C37A K1 83.7(12) . . ?
O5A C37A H37C 107.0 . . ?
C36A C37A H37C 107.0 . . ?
K1 C37A H37C 90.7 . . ?
O5A C37A H37D 107.0 . . ?
C36A C37A H37D 107.0 . . ?
K1 C37A H37D 155.2 . . ?
H37C C37A H37D 106.7 . . ?
O5A C38A C39A 109.7(10) . . ?
O5A C38A H38C 109.7 . . ?
C39A C38A H38C 109.7 . . ?
O5A C38A H38D 109.7 . . ?
C39A C38A H38D 109.7 . . ?
H38C C38A H38D 108.2 . . ?
O6A C39A C38A 108.3(11) . . ?
O6A C39A H39C 110.0 . . ?
C38A C39A H39C 110.0 . . ?
O6A C39A H39D 110.0 . . ?
C38A C39A H39D 110.0 . . ?
H39C C39A H39D 108.4 . . ?
O6A C40A C41A 108.4(9) . . ?
O6A C40A H40C 110.0 . . ?
C41A C40A H40C 110.0 . . ?
O6A C40A H40D 110.0 . . ?
C41A C40A H40D 110.0 . . ?
H40C C40A H40D 108.4 . . ?
O1A C41A C40A 109.8(11) . . ?
O1A C41A H41C 109.7 . . ?
C40A C41A H41C 109.7 . . ?
O1A C41A H41D 109.7 . . ?
C40A C41A H41D 109.7 . . ?
H41C C41A H41D 108.2 . . ?
C49 O8 C46 105.0(15) . . ?
C49 O8 K1 110.3(13) . . ?
C46 O8 K1 121.4(15) . . ?
C47 C46 O8 109(2) . . ?
C47 C46 H46A 110.0 . . ?
O8 C46 H46A 110.0 . . ?
C47 C46 H46B 110.0 . . ?
O8 C46 H46B 110.0 . . ?
H46A C46 H46B 108.4 . . ?
C46 C47 C48 106.8(17) . . ?
C46 C47 H47A 110.4 . . ?
C48 C47 H47A 110.4 . . ?
C46 C47 H47B 110.4 . . ?
C48 C47 H47B 110.4 . . ?
H47A C47 H47B 108.6 . . ?
C49 C48 C47 98.3(12) . . ?
C49 C48 H48A 112.1 . . ?
C47 C48 H48A 112.1 . . ?
C49 C48 H48B 112.1 . . ?
C47 C48 H48B 112.1 . . ?
H48A C48 H48B 109.7 . . ?
O8 C49 C48 109.9(14) . . ?
O8 C49 K1 48.1(10) . . ?
C48 C49 K1 129.2(15) . . ?
O8 C49 H49A 109.7 . . ?
C48 C49 H49A 109.7 . . ?
K1 C49 H49A 61.8 . . ?
O8 C49 H49B 109.7 . . ?
C48 C49 H49B 109.7 . . ?
K1 C49 H49B 120.7 . . ?
H49A C49 H49B 108.2 . . ?
C49A O8A C46A 110(2) . . ?
C49A O8A K1 117.3(15) . . ?
C46A O8A K1 127.4(17) . . ?
O8A C46A C47A 102(2) . . ?
O8A C46A H46C 111.4 . . ?
C47A C46A H46C 111.4 . . ?
O8A C46A H46D 111.4 . . ?
C47A C46A H46D 111.4 . . ?
H46C C46A H46D 109.3 . . ?
C48A C47A C46A 96(2) . . ?
C48A C47A H47C 112.5 . . ?
C46A C47A H47C 112.5 . . ?
C48A C47A H47D 112.5 . . ?
C46A C47A H47D 112.5 . . ?
H47C C47A H47D 110.0 . . ?
C49A C48A C47A 109(2) . . ?
C49A C48A H48C 109.8 . . ?
C47A C48A H48C 109.8 . . ?
C49A C48A H48D 109.8 . . ?
C47A C48A H48D 109.8 . . ?
H48C C48A H48D 108.2 . . ?
C48A C49A O8A 107(2) . . ?
C48A C49A K1 145(3) . . ?
O8A C49A K1 42.0(12) . . ?
C48A C49A H49C 110.2 . . ?
O8A C49A H49C 110.2 . . ?
K1 C49A H49C 76.5 . . ?
C48A C49A H49D 110.2 . . ?
O8A C49A H49D 110.2 . . ?
K1 C49A H49D 99.2 . . ?
H49C C49A H49D 108.5 . . ?
C42 O7 C45 105.9(3) . . ?
C42 O7 K1 120.8(3) . . ?
C45 O7 K1 125.5(3) . . ?
O7 C42 C43 107.8(4) . . ?
O7 C42 H42A 110.1 . . ?
C43 C42 H42A 110.1 . . ?
O7 C42 H42B 110.1 . . ?
C43 C42 H42B 110.1 . . ?
H42A C42 H42B 108.5 . . ?
C44 C43 C42 106.7(4) . . ?
C44 C43 H43A 110.4 . . ?
C42 C43 H43A 110.4 . . ?
C44 C43 H43B 110.4 . . ?
C42 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
C43 C44 C45 102.7(4) . . ?
C43 C44 H44A 111.2 . . ?
C45 C44 H44A 111.2 . . ?
C43 C44 H44B 111.2 . . ?
C45 C44 H44B 111.2 . . ?
H44A C44 H44B 109.1 . . ?
O7 C45 C44 102.8(3) . . ?
O7 C45 H45A 111.2 . . ?
C44 C45 H45A 111.2 . . ?
O7 C45 H45B 111.2 . . ?
C44 C45 H45B 111.2 . . ?
H45A C45 H45B 109.1 . . ?

_refine_diff_density_max         0.669
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.061

