# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ru2py
_database_code_depnum_ccdc_archive 'CCDC 2039830'
loop_
_audit_author_name
_audit_author_address
'Yuya Tanaka'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
_audit_creation_date             2020-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C126 H106 N2 P8 Ru2 S, 3(C6 H6)'
_chemical_formula_sum            'C144 H124 N2 P8 Ru2 S'
_chemical_formula_weight         2364.42
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru P C N H S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   25.3115(7)
_cell_length_b                   44.5483(14)
_cell_length_c                   10.2350(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11540.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13521
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      72.9530
_cell_measurement_theta_min      3.5600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.757
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4904
_exptl_crystal_preparation       'Recrystalllization from benzene and MeOH'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            36780
_diffrn_reflns_point_group_measured_fraction_full 0.731
_diffrn_reflns_point_group_measured_fraction_max 0.689
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.874
_diffrn_reflns_theta_min         3.451
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -43.00   0.50   47.35    --  -42.30 136.00  37.00   82
  2  ω    -69.00 -31.00   0.50  189.38    -- -102.00  61.00  90.00   76
  3  ω     -7.00  37.00   0.50   47.35    --  -42.30   7.00  12.00   88
  4  ω    -24.00  28.00   0.50   47.35    --  -42.30  19.00 -30.00  104
  5  ω    -20.00  21.00   0.50   47.35    --  -42.30  19.00-120.00   82
  6  ω   -129.00 -54.00   0.50  189.38    -- -102.00 150.00 -61.00  150
  7  ω   -175.00-119.00   0.50  189.38    -- -102.00-132.00 151.00  112
  8  ω     31.00 148.00   0.50  189.38    --  106.13   7.00  12.00  234
  9  ω     65.00  91.00   0.50  189.38    --  106.13 -94.00-120.00   52
 10  ω     38.00  63.00   0.50  189.38    --  106.13 -61.00-180.00   50
 11  ω     32.00  59.00   0.50  189.38    --  106.13 -61.00 -60.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0605157000
_diffrn_orient_matrix_UB_12      -0.0035886000
_diffrn_orient_matrix_UB_13      0.0035493000
_diffrn_orient_matrix_UB_21      -0.0063802000
_diffrn_orient_matrix_UB_22      0.0342231000
_diffrn_orient_matrix_UB_23      -0.0144764000
_diffrn_orient_matrix_UB_31      -0.0008665000
_diffrn_orient_matrix_UB_32      -0.0034202000
_diffrn_orient_matrix_UB_33      -0.1498156000
_diffrn_oxdiff_digest_frames     
;
01a56a570a787c33f8ade46533f20c44bf000259c31
;
_diffrn_oxdiff_digest_hkl        
;
011ca1d6e92f36ee513380b2d439e269eda17d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.385
_reflns_Friedel_fraction_full    0.442
_reflns_Friedel_fraction_max     0.407
_reflns_number_gt                12914
_reflns_number_total             23723
_reflns_odcompleteness_completeness 98.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.907
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Flack x determined using 3050 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(8)
_refine_ls_extinction_coef       0.00006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1588
_refine_ls_number_reflns         23723
_refine_ls_number_restraints     2831
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1024P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1520
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 P5-C53 \\sim P5-C53A
 with sigma of 0.02
 C55-C56 \\sim C55A-C56A
 with sigma of 0.02
 C55-C54 \\sim C55A-C54A
 with sigma of 0.02
 C56-C57 \\sim C56A-C57A
 with sigma of 0.02
 C53-C54 \\sim C53A-C54A
 with sigma of 0.02
 C53-C58 \\sim C53A-C58A
 with sigma of 0.02
 C57-C58 \\sim C57A-C58A
 with sigma of 0.02
 P5-C54 \\sim P5-C54A
 with sigma of 0.04
 P5-C58 \\sim P5-C58A
 with sigma of 0.04
 C55-C53 \\sim C55A-C53A
 with sigma of 0.04
 C55-C57 \\sim C55A-C57A
 with sigma of 0.04
 C56-C54 \\sim C56A-C54A
 with sigma of 0.04
 C56-C58 \\sim C56A-C58A
 with sigma of 0.04
 C53-C57 \\sim C53A-C57A
 with sigma of 0.04
 C54-C58 \\sim C54A-C58A
 with sigma of 0.04
 P5-C59 \\sim P5-C59A
 with sigma of 0.02
 C59-C60 \\sim C59A-C60A
 with sigma of 0.02
 C59-C64 \\sim C59A-C64A
 with sigma of 0.02
 C60-C61 \\sim C60A-C61A
 with sigma of 0.02
 C64-C63 \\sim C64A-C63A
 with sigma of 0.02
 C63-C62 \\sim C63A-C62A
 with sigma of 0.02
 C62-C61 \\sim C62A-C61A
 with sigma of 0.02
 P5-C60 \\sim P5-C60A
 with sigma of 0.04
 P5-C64 \\sim P5-C64A
 with sigma of 0.04
 C59-C63 \\sim C59A-C63A
 with sigma of 0.04
 C59-C61 \\sim C59A-C61A
 with sigma of 0.04
 C60-C64 \\sim C60A-C64A
 with sigma of 0.04
 C60-C62 \\sim C60A-C62A
 with sigma of 0.04
 C64-C62 \\sim C64A-C62A
 with sigma of 0.04
 C63-C61 \\sim C63A-C61A
 with sigma of 0.04
 P6-C66 \\sim P6-C66A
 with sigma of 0.02
 P5-C65 \\sim P5-C65A
 with sigma of 0.02
 C66-C65 \\sim C66A-C65A
 with sigma of 0.02
 P6-C65 \\sim P6-C65A
 with sigma of 0.04
 P5-C66 \\sim P5-C66A
 with sigma of 0.04
 P6-C67 \\sim P6-C67A
 with sigma of 0.02
 C67-C68 \\sim C67A-C68A
 with sigma of 0.02
 C67-C72 \\sim C67A-C72A
 with sigma of 0.02
 C68-C69 \\sim C68A-C69A
 with sigma of 0.02
 C72-C71 \\sim C72A-C71A
 with sigma of 0.02
 C69-C70 \\sim C69A-C70A
 with sigma of 0.02
 C71-C70 \\sim C71A-C70A
 with sigma of 0.02
 P6-C68 \\sim P6-C68A
 with sigma of 0.04
 P6-C72 \\sim P6-C72A
 with sigma of 0.04
 C67-C69 \\sim C67A-C69A
 with sigma of 0.04
 C67-C71 \\sim C67A-C71A
 with sigma of 0.04
 C68-C72 \\sim C68A-C72A
 with sigma of 0.04
 C68-C70 \\sim C68A-C70A
 with sigma of 0.04
 C72-C70 \\sim C72A-C70A
 with sigma of 0.04
 C69-C71 \\sim C69A-C71A
 with sigma of 0.04
 P6-C73 \\sim P6-C73A
 with sigma of 0.02
 C78-C77 \\sim C78A-C77A
 with sigma of 0.02
 C74-C75 \\sim C74A-C75A
 with sigma of 0.02
 C77-C76 \\sim C77A-C76A
 with sigma of 0.02
 C75-C76 \\sim C75A-C76A
 with sigma of 0.02
 P6-C78 \\sim P6-C78A
 with sigma of 0.04
 P6-C74 \\sim P6-C74A
 with sigma of 0.04
 C78-C74 \\sim C78A-C74A
 with sigma of 0.04
 C78-C76 \\sim C78A-C76A
 with sigma of 0.04
 C74-C76 \\sim C74A-C76A
 with sigma of 0.04
 C77-C75 \\sim C77A-C75A
 with sigma of 0.04
 C78-C73 \\sim C78A-C73A
 with sigma of 0.02
 C73-C74 \\sim C73A-C74A
 with sigma of 0.02
 C73-C77 \\sim C73A-C77A
 with sigma of 0.04
 C73-C75 \\sim C73A-C75A
 with sigma of 0.04
3. Rigid bond restraints
 C21, Ru1, P7, P8, P6, P5, C105, C120, C85, C79, C91, C99, C93, C92, C73, C67,
 C66, C66A, C67A, C73A, C59, C53, C65, C53A, C59A, C65A, C106, C121, C90, C86,
 C80, C84, C100, C104, C98, C94, C78, C74, C68, C72, C68A, C72A, C74A, C78A,
 C60, C64, C54, C58, C54A, C58A, C60A, C64A, C107, C122, C89, C87, C81, C83,
 C101, C103, C97, C95, C77, C75, C69, C71, C69A, C71A, C75A, C77A, C61, C63,
 C55, C57, C55A, C57A, C61A, C63A, S1, C108, C123, C126, C88, C82, C102, C96,
 C76, C70, C70A, C76A, C62, C56, C56A, C62A, C110, C109, C124, C125, C111, N2,
 C112, Ru2, P1, P4, P2, P3, C113, C7, C1, C13, C41, C40, C47, C15, C14, C27,
 C33, C39, C114, C8, C12, C6, C2, C46, C42, C52, C48, C16, C20, C22, C26, C32,
 C28, C38, C34, C115, C9, C11, C5, C3, C45, C43, C51, C49, C17, C19, C23, C25,
 C31, C29, C37, C35, C119, C116, C10, C4, C44, C50, C18, C24, C30, C36, C118,
 C117, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C24 \\sim Ru1 \\sim P7 \\sim P8 \\sim P6 \\sim P5 \\sim C105 \\sim C120 \\sim
C85 \\sim C79 \\sim C91 \\sim C99 \\sim C93 \\sim C92 \\sim C73 \\sim C67 \\sim
C66 \\sim C66A \\sim C67A \\sim C73A \\sim C59 \\sim C53 \\sim C65 \\sim C53A
\\sim C59A \\sim C65A \\sim C106 \\sim C121 \\sim C90 \\sim C86 \\sim C80 \\sim
C84 \\sim C100 \\sim C104 \\sim C98 \\sim C94 \\sim C78 \\sim C74 \\sim C68
\\sim C72 \\sim C68A \\sim C72A \\sim C74A \\sim C78A \\sim C60 \\sim C64 \\sim
C54 \\sim C58 \\sim C54A \\sim C58A \\sim C60A \\sim C64A \\sim C107 \\sim C122
\\sim C89 \\sim C87 \\sim C81 \\sim C83 \\sim C101 \\sim C103 \\sim C97 \\sim
C95 \\sim C77 \\sim C75 \\sim C69 \\sim C71 \\sim C69A \\sim C71A \\sim C75A
\\sim C77A \\sim C61 \\sim C63 \\sim C55 \\sim C57 \\sim C55A \\sim C57A \\sim
C61A \\sim C63A \\sim S1 \\sim C108 \\sim C123 \\sim C126 \\sim C88 \\sim C82
\\sim C102 \\sim C96 \\sim C76 \\sim C70 \\sim C70A \\sim C76A \\sim C62 \\sim
C56 \\sim C56A \\sim C62A \\sim C110 \\sim C109 \\sim C124 \\sim C125 \\sim
C111 \\sim N2 \\sim C112 \\sim Ru2 \\sim P1 \\sim P4 \\sim P2 \\sim P3 \\sim
C113 \\sim C7 \\sim C1 \\sim C13 \\sim C41 \\sim C40 \\sim C47 \\sim C15 \\sim
C21 \\sim C14 \\sim C27 \\sim C33 \\sim C39 \\sim C114 \\sim C8 \\sim C12 \\sim
C6 \\sim C2 \\sim C46 \\sim C42 \\sim C52 \\sim C48 \\sim C16 \\sim C20 \\sim
C22 \\sim C26 \\sim C32 \\sim C28 \\sim C38 \\sim C34 \\sim C115 \\sim C9 \\sim
C11 \\sim C5 \\sim C3 \\sim C45 \\sim C43 \\sim C51 \\sim C49 \\sim C17 \\sim
C19 \\sim C23 \\sim C25 \\sim C31 \\sim C29 \\sim C37 \\sim C35 \\sim C119
\\sim C116 \\sim C10 \\sim C4 \\sim C44 \\sim C50 \\sim C18 \\sim C30 \\sim C36
\\sim C118 \\sim C117 \\sim N1: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C73) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C76)
\\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C74) \\sim Ueq: with sigma of 0.003 and
sigma for terminal atoms of 0.006
Uanis(C133) \\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(C135) \\sim Ueq,
Uanis(C136) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C138) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Ru1) \\sim Ueq, Uanis(P7) \\sim Ueq, Uanis(P8) \\sim Ueq, Uanis(P6) \\sim
Ueq, Uanis(P5) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C120) \\sim Ueq,
Uanis(C85) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C99)
\\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C73) \\sim Ueq,
Uanis(C67) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C66A) \\sim Ueq, Uanis(C67A)
\\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C65) \\sim Ueq,
Uanis(C53A) \\sim Ueq, Uanis(C59A) \\sim Ueq, Uanis(C65A) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C86)
\\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C100) \\sim Ueq,
Uanis(C104) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C72) \\sim Ueq,
Uanis(C68A) \\sim Ueq, Uanis(C72A) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C54A) \\sim Ueq,
Uanis(C58A) \\sim Ueq, Uanis(C60A) \\sim Ueq, Uanis(C64A) \\sim Ueq,
Uanis(C107) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C87)
\\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C101) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C77)
\\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C71) \\sim Ueq,
Uanis(C69A) \\sim Ueq, Uanis(C71A) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C55A) \\sim Ueq,
Uanis(C57A) \\sim Ueq, Uanis(C61A) \\sim Ueq, Uanis(C63A) \\sim Ueq, Uanis(S1)
\\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C126) \\sim Ueq,
Uanis(C88) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C96)
\\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C70A) \\sim Ueq,
Uanis(C76A) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C56A)
\\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C124) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(N2)
\\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(Ru2) \\sim Ueq, Uanis(P1) \\sim Ueq,
Uanis(P4) \\sim Ueq, Uanis(P2) \\sim Ueq, Uanis(P3) \\sim Ueq, Uanis(C113)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(C46) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C22) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C9) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C49) \\sim Ueq,
Uanis(C17) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C35) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C50) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(N1) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C78A) \\sim Ueq, Uanis(C74A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(C53A)=Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(H55A)=Sof(C56A)=Sof(H56A)=
 Sof(C57A)=Sof(H57A)=Sof(C58A)=Sof(H58A)=1-FVAR(1)
 Sof(C55)=Sof(H55)=Sof(C56)=Sof(H56)=Sof(C53)=Sof(C54)=Sof(H54)=Sof(C57)=
 Sof(H57)=Sof(C58)=Sof(H58)=FVAR(1)
 Sof(C61A)=Sof(H61A)=Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63A)=Sof(C64A)=
 Sof(H64A)=Sof(C59A)=Sof(C60A)=Sof(H60A)=1-FVAR(2)
 Sof(C59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62)=Sof(C63)=
 Sof(H63)=Sof(C64)=Sof(H64)=FVAR(2)
 Sof(C66A)=Sof(H66C)=Sof(H66D)=Sof(C65A)=Sof(H65C)=Sof(H65D)=1-FVAR(3)
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(C65)=Sof(H65A)=Sof(H65B)=FVAR(3)
 Sof(C67A)=Sof(C68A)=Sof(H68A)=Sof(C69A)=Sof(H69A)=Sof(C70A)=Sof(H70A)=
 Sof(C71A)=Sof(H71A)=Sof(C72A)=Sof(H72A)=1-FVAR(4)
 Sof(C67)=Sof(C68)=Sof(H68)=Sof(C72)=Sof(H72)=Sof(C69)=Sof(H69)=Sof(C71)=
 Sof(H71)=Sof(C70)=Sof(H70)=FVAR(4)
 Sof(C73A)=Sof(C74A)=Sof(H74A)=Sof(C75A)=Sof(H75A)=Sof(C76A)=Sof(H76A)=
 Sof(C77A)=Sof(H77A)=Sof(C78A)=Sof(H78A)=1-FVAR(5)
 Sof(C78)=Sof(H78)=Sof(C73)=Sof(C74)=Sof(H74)=Sof(C77)=Sof(H77)=Sof(C75)=
 Sof(H75)=Sof(C76)=Sof(H76)=FVAR(5)
6.a Secondary CH2 refined with riding coordinates:
 C91(H91A,H91B), C40(H40A,H40B), C14(H14A,H14B), C39(H39A,H39B), C92(H92A,
 H92B), C13(H13A,H13B), C66(H66A,H66B), C65(H65A,H65B), C66A(H66C,H66D),
 C65A(H65C,H65D)
6.b Aromatic/amide H refined with riding coordinates:
 C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C98(H98), C80(H80),
 C109(H109), C108(H108), C32(H32), C94(H94), C78(H78), C52(H52), C96(H96),
 C16(H16), C51(H51), C28(H28), C20(H20), C74(H74), C77(H77), C23(H23), C22(H22),
  C90(H90), C44(H44), C87(H87), C38(H38), C97(H97), C46(H46), C37(H37),
 C25(H25), C45(H45), C26(H26), C42(H42), C84(H84), C100(H100), C88(H88),
 C31(H31), C123(H123), C17(H17), C18(H18), C6(H6), C49(H49), C81(H81), C50(H50),
  C68(H68), C86(H86), C95(H95), C89(H89), C11(H11), C101(H101), C104(H104),
 C29(H29), C30(H30), C8(H8), C24(H24), C83(H83), C34(H34), C2(H2), C3(H3),
 C12(H12), C48(H48), C10(H10), C72(H72), C55(H55), C9(H9), C69(H69), C102(H102),
  C75(H75), C124(H124), C19(H19), C119(H119), C35(H35), C36(H36), C132(H132),
 C43(H43), C118(H118), C137(H137), C116(H116), C76(H76), C71(H71), C5(H5),
 C82(H82), C4(H4), C56(H56), C70(H70), C134(H134), C131(H131), C126(H126),
 C135(H135), C103(H103), C129(H129), C117(H117), C130(H130), C54(H54),
 C136(H136), C128(H128), C138(H138), C127(H127), C133(H133), C125(H125),
 C57(H57), C58(H58), C140(H140), C139(H139), C144(H144), C143(H143), C142(H142),
  C141(H141), C54A(H54A), C55A(H55A), C56A(H56A), C57A(H57A), C58A(H58A),
 C61A(H61A), C62A(H62A), C63A(H63A), C64A(H64A), C60A(H60A), C68A(H68A),
 C69A(H69A), C70A(H70A), C71A(H71A), C72A(H72A), C74A(H74A), C75A(H75A),
 C76A(H76A), C77A(H77A), C78A(H78A)
6.c Fitted hexagon refined as free rotating group:
 C59(C60,C61,C62,C63,C64), C140(C139,C144,C143,C142,C141), C61A(C62A,C63A,C64A,
 C59A,C60A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.31317(2) 0.42346(2) 0.36523(6) 0.03520(14) Uani 1 1 d . U . . .
Ru2 Ru 0.42359(2) 0.19332(2) 0.84348(6) 0.03563(15) Uani 1 1 d . U . . .
P7 P 0.33123(9) 0.43351(5) 0.5866(2) 0.0363(4) Uani 1 1 d . U . . .
S1 S 0.37606(9) 0.30993(5) 0.6047(2) 0.0410(4) Uani 1 1 d . U . . .
P1 P 0.34568(9) 0.16791(5) 0.7820(2) 0.0385(5) Uani 1 1 d . U . . .
P8 P 0.22494(9) 0.42394(5) 0.4438(2) 0.0365(5) Uani 1 1 d . U . . .
P4 P 0.50097(9) 0.21761(5) 0.9193(2) 0.0395(5) Uani 1 1 d . U . . .
P2 P 0.44591(9) 0.18577(5) 0.6223(2) 0.0378(5) Uani 1 1 d . U . . .
P6 P 0.29776(9) 0.40999(5) 0.1446(2) 0.0409(5) Uani 1 1 d D U . . .
P3 P 0.39966(9) 0.19902(5) 1.0630(2) 0.0402(5) Uani 1 1 d . U . . .
P5 P 0.40081(10) 0.42438(6) 0.2927(3) 0.0510(6) Uani 1 1 d D U . . .
C15 C 0.4820(4) 0.2138(2) 0.5259(9) 0.0420(18) Uani 1 1 d . U . . .
C85 C 0.3231(3) 0.47188(19) 0.6550(8) 0.0383(17) Uani 1 1 d . U . . .
C27 C 0.3791(3) 0.2361(2) 1.1277(9) 0.0424(18) Uani 1 1 d . U . . .
C110 C 0.3423(3) 0.27852(18) 0.6613(8) 0.0386(17) Uani 1 1 d . U . . .
C99 C 0.1788(4) 0.45462(19) 0.4114(9) 0.0434(18) Uani 1 1 d . U . . .
C114 C 0.4742(4) 0.1298(2) 0.9344(9) 0.046(2) Uani 1 1 d . U . . .
C59 C 0.4461(4) 0.4543(3) 0.3435(16) 0.038(4) Uani 0.54(3) 1 d D U P A 1
C60 C 0.4999(5) 0.4487(3) 0.3298(19) 0.051(4) Uani 0.54(3) 1 d DG U P A 1
H60 H 0.511341 0.430656 0.294234 0.061 Uiso 0.54(3) 1 calc R . P A 1
C61 C 0.5365(4) 0.4701(3) 0.369(2) 0.054(5) Uani 0.54(3) 1 d DG U P A 1
H61 H 0.572445 0.466397 0.360147 0.065 Uiso 0.54(3) 1 calc R . P A 1
C62 C 0.5194(5) 0.4972(3) 0.4225(17) 0.051(4) Uani 0.54(3) 1 d DG U P A 1
H62 H 0.543852 0.511478 0.448914 0.061 Uiso 0.54(3) 1 calc R . P A 1
C63 C 0.4656(6) 0.5027(3) 0.4362(18) 0.049(5) Uani 0.54(3) 1 d DG U P A 1
H63 H 0.454156 0.520818 0.471768 0.059 Uiso 0.54(3) 1 calc R . P A 1
C64 C 0.4290(4) 0.4813(3) 0.397(2) 0.039(4) Uani 0.54(3) 1 d DG U P A 1
H64 H 0.393051 0.485077 0.405856 0.047 Uiso 0.54(3) 1 calc R . P A 1
C79 C 0.3922(4) 0.42048(18) 0.6655(9) 0.0399(17) Uani 1 1 d . U . . .
C98 C 0.1827(4) 0.3651(2) 0.4730(9) 0.0443(19) Uani 1 1 d . U . . .
H98 H 0.205196 0.363023 0.544219 0.053 Uiso 1 1 calc R . . . .
C80 C 0.3954(4) 0.39009(19) 0.7083(8) 0.0412(18) Uani 1 1 d . U . . .
H80 H 0.366997 0.377243 0.694954 0.049 Uiso 1 1 calc R . . . .
C21 C 0.4796(3) 0.1513(2) 0.5764(9) 0.0434(18) Uani 1 1 d . U . . .
C93 C 0.1813(4) 0.39253(19) 0.4025(8) 0.0405(18) Uani 1 1 d . U . . .
C109 C 0.2900(4) 0.28120(19) 0.6345(10) 0.0457(19) Uani 1 1 d . U . . .
H109 H 0.265320 0.266620 0.657113 0.055 Uiso 1 1 calc R . . . .
C105 C 0.3169(3) 0.37920(17) 0.4305(8) 0.0355(16) Uani 1 1 d . U . . .
C7 C 0.3328(3) 0.12936(17) 0.8419(10) 0.0430(17) Uani 1 1 d . U . . .
C108 C 0.2762(4) 0.30795(19) 0.5694(10) 0.045(2) Uani 1 1 d . U . . .
H108 H 0.241622 0.312654 0.546543 0.054 Uiso 1 1 calc R . . . .
C41 C 0.5148(3) 0.25774(18) 0.8881(9) 0.0415(18) Uani 1 1 d . U . . .
C1 C 0.2810(4) 0.18574(19) 0.8042(9) 0.0423(18) Uani 1 1 d . U . . .
C107 C 0.3181(3) 0.32643(18) 0.5427(8) 0.0378(17) Uani 1 1 d . U . . .
C32 C 0.3564(4) 0.2398(2) 1.2499(9) 0.051(2) Uani 1 1 d . U . . .
H32 H 0.346096 0.223180 1.298395 0.062 Uiso 1 1 calc R . . . .
C91 C 0.2787(3) 0.41372(19) 0.6804(8) 0.0380(17) Uani 1 1 d . U . . .
H91A H 0.282748 0.392163 0.671729 0.046 Uiso 1 1 calc R . . . .
H91B H 0.280986 0.418871 0.772339 0.046 Uiso 1 1 calc R . . . .
C94 C 0.1471(4) 0.3946(2) 0.2962(8) 0.0432(19) Uani 1 1 d . U . . .
H94 H 0.144390 0.412429 0.249445 0.052 Uiso 1 1 calc R . . . .
C106 C 0.3192(3) 0.3550(2) 0.4791(8) 0.0398(18) Uani 1 1 d . U . . .
C78 C 0.196(2) 0.4113(10) 0.029(9) 0.045(6) Uani 0.28(13) 1 d D U P B 1
H78 H 0.191773 0.392390 0.066288 0.054 Uiso 0.28(13) 1 calc R . P B 1
C52 C 0.5982(4) 0.2152(2) 0.7853(10) 0.047(2) Uani 1 1 d . U . . .
H52 H 0.587383 0.232933 0.745172 0.057 Uiso 1 1 calc R . . . .
C96 C 0.1190(4) 0.3436(2) 0.3294(11) 0.054(2) Uani 1 1 d . U . . .
H96 H 0.098754 0.327202 0.303365 0.065 Uiso 1 1 calc R . . . .
C16 C 0.5357(4) 0.2110(2) 0.5022(9) 0.0449(19) Uani 1 1 d . U . . .
H16 H 0.554025 0.194167 0.531406 0.054 Uiso 1 1 calc R . . . .
C51 C 0.6464(4) 0.2024(2) 0.7524(11) 0.056(2) Uani 1 1 d . U . . .
H51 H 0.667734 0.211537 0.690067 0.067 Uiso 1 1 calc R . . . .
C73 C 0.244(3) 0.4265(13) 0.046(14) 0.041(5) Uani 0.28(13) 1 d D U P B 1
C28 C 0.3955(4) 0.2621(2) 1.0571(9) 0.048(2) Uani 1 1 d . U . . .
H28 H 0.410458 0.260027 0.974633 0.058 Uiso 1 1 calc R . . . .
C33 C 0.3552(4) 0.1722(2) 1.1446(9) 0.0451(19) Uani 1 1 d . U . . .
C20 C 0.4561(4) 0.2385(2) 0.4756(9) 0.049(2) Uani 1 1 d . U . . .
H20 H 0.419859 0.240238 0.487982 0.059 Uiso 1 1 calc R . . . .
C74 C 0.242(3) 0.4575(9) 0.021(7) 0.042(6) Uani 0.28(13) 1 d D U P B 1
H74 H 0.268061 0.469981 0.055792 0.051 Uiso 0.28(13) 1 calc R . P B 1
C77 C 0.154(2) 0.4237(13) -0.041(9) 0.043(6) Uani 0.28(13) 1 d D U P B 1
H77 H 0.124129 0.412455 -0.055624 0.051 Uiso 0.28(13) 1 calc R . P B 1
C23 C 0.4897(4) 0.1070(2) 0.4442(11) 0.059(2) Uani 1 1 d . U . . .
H23 H 0.476859 0.094537 0.378616 0.070 Uiso 1 1 calc R . . . .
C22 C 0.4623(4) 0.1326(2) 0.4734(9) 0.049(2) Uani 1 1 d . U . . .
H22 H 0.432292 0.137663 0.425739 0.059 Uiso 1 1 calc R . . . .
C90 C 0.2924(4) 0.49250(19) 0.5870(9) 0.0437(19) Uani 1 1 d . U . . .
H90 H 0.279559 0.487684 0.504491 0.052 Uiso 1 1 calc R . . . .
C40 C 0.5015(4) 0.2167(2) 1.1024(9) 0.048(2) Uani 1 1 d . U . . .
H40A H 0.536660 0.211296 1.132240 0.058 Uiso 1 1 calc R . . . .
H40B H 0.493622 0.236599 1.135471 0.058 Uiso 1 1 calc R . . . .
C44 C 0.5405(4) 0.3170(2) 0.8326(12) 0.057(2) Uani 1 1 d . U . . .
H44 H 0.549278 0.336836 0.813918 0.068 Uiso 1 1 calc R . . . .
C112 C 0.3904(3) 0.23208(18) 0.7706(8) 0.0391(17) Uani 1 1 d . U . . .
C113 C 0.4562(3) 0.15333(19) 0.9020(8) 0.0398(17) Uani 1 1 d . U . . .
C111 C 0.3690(4) 0.25400(19) 0.7207(8) 0.0412(18) Uani 1 1 d . U . . .
C47 C 0.5659(3) 0.20155(19) 0.8787(9) 0.0422(18) Uani 1 1 d . U . . .
C87 C 0.3296(4) 0.50740(19) 0.8311(10) 0.048(2) Uani 1 1 d . U . . .
H87 H 0.342084 0.512152 0.914019 0.058 Uiso 1 1 calc R . . . .
C38 C 0.3756(4) 0.1438(2) 1.1783(9) 0.049(2) Uani 1 1 d . U . . .
H38 H 0.410023 0.138640 1.156132 0.059 Uiso 1 1 calc R . . . .
C97 C 0.1509(4) 0.3417(2) 0.4363(10) 0.048(2) Uani 1 1 d . U . . .
H97 H 0.151153 0.324098 0.485368 0.058 Uiso 1 1 calc R . . . .
C67 C 0.2828(10) 0.3708(3) 0.0964(17) 0.035(4) Uani 0.58(5) 1 d D U P B 1
C46 C 0.4998(4) 0.2706(2) 0.7729(9) 0.047(2) Uani 1 1 d . U . . .
H46 H 0.480574 0.259379 0.712758 0.056 Uiso 1 1 calc R . . . .
C14 C 0.3825(4) 0.1837(2) 0.5356(9) 0.0434(18) Uani 1 1 d . U . . .
H14A H 0.365742 0.203326 0.535510 0.052 Uiso 1 1 calc R . . . .
H14B H 0.388379 0.177779 0.445601 0.052 Uiso 1 1 calc R . . . .
C37 C 0.3436(5) 0.1236(2) 1.2449(10) 0.058(2) Uani 1 1 d . U . . .
H37 H 0.357216 0.104925 1.267963 0.070 Uiso 1 1 calc R . . . .
C25 C 0.5532(4) 0.1168(2) 0.6070(11) 0.056(2) Uani 1 1 d . U . . .
H25 H 0.583728 0.111454 0.651722 0.068 Uiso 1 1 calc R . . . .
C45 C 0.5130(4) 0.3005(2) 0.7437(10) 0.050(2) Uani 1 1 d . U . . .
H45 H 0.503055 0.309000 0.664313 0.060 Uiso 1 1 calc R . . . .
C26 C 0.5261(4) 0.1429(2) 0.6425(10) 0.048(2) Uani 1 1 d . U . . .
H26 H 0.538942 0.154846 0.710113 0.057 Uiso 1 1 calc R . . . .
C42 C 0.5427(4) 0.2747(2) 0.9762(11) 0.055(2) Uani 1 1 d . U . . .
H42 H 0.553427 0.266298 1.054933 0.067 Uiso 1 1 calc R . . . .
C120 C 0.3114(4) 0.46705(19) 0.2966(9) 0.046(2) Uani 1 1 d . U . . .
C84 C 0.4355(4) 0.4387(2) 0.6850(11) 0.055(2) Uani 1 1 d . U . . .
H84 H 0.434640 0.458542 0.657211 0.067 Uiso 1 1 calc R . . . .
C100 C 0.1376(4) 0.4609(2) 0.4970(11) 0.052(2) Uani 1 1 d . U . . .
H100 H 0.136075 0.451064 0.577092 0.062 Uiso 1 1 calc R . . . .
C88 C 0.2992(4) 0.5280(2) 0.7646(11) 0.056(2) Uani 1 1 d . U . . .
H88 H 0.291216 0.546588 0.800911 0.067 Uiso 1 1 calc R . . . .
C31 C 0.3489(4) 0.2688(2) 1.3001(10) 0.054(2) Uani 1 1 d . U . . .
H31 H 0.332352 0.271337 1.380455 0.065 Uiso 1 1 calc R . . . .
C123 C 0.3700(5) 0.5330(2) 0.1618(10) 0.063(2) Uani 1 1 d . U . . .
H123 H 0.400555 0.521503 0.167794 0.076 Uiso 1 1 calc R . . . .
C17 C 0.5621(4) 0.2336(2) 0.4344(10) 0.050(2) Uani 1 1 d . U . . .
H17 H 0.598259 0.231899 0.420369 0.060 Uiso 1 1 calc R . . . .
C18 C 0.5358(4) 0.2581(2) 0.3880(10) 0.054(2) Uani 1 1 d . U . . .
H18 H 0.553842 0.273034 0.342961 0.065 Uiso 1 1 calc R . . . .
C6 C 0.2360(4) 0.1724(2) 0.7487(10) 0.052(2) Uani 1 1 d . U . . .
H6 H 0.239202 0.154441 0.703296 0.062 Uiso 1 1 calc R . . . .
C49 C 0.6310(4) 0.1631(2) 0.9051(11) 0.057(2) Uani 1 1 d . U . . .
H49 H 0.641865 0.145321 0.944863 0.069 Uiso 1 1 calc R . . . .
C81 C 0.4405(4) 0.3795(2) 0.7697(9) 0.049(2) Uani 1 1 d . U . . .
H81 H 0.441927 0.359678 0.798335 0.059 Uiso 1 1 calc R . . . .
C50 C 0.6628(4) 0.1764(2) 0.8110(11) 0.058(2) Uani 1 1 d . U . . .
H50 H 0.694943 0.167689 0.787992 0.070 Uiso 1 1 calc R . . . .
C68 C 0.2547(10) 0.3522(4) 0.179(2) 0.038(4) Uani 0.58(5) 1 d D U P B 1
H68 H 0.243505 0.359474 0.259624 0.046 Uiso 0.58(5) 1 calc R . P B 1
C86 C 0.3419(4) 0.4798(2) 0.7772(9) 0.0448(19) Uani 1 1 d . U . . .
H86 H 0.362968 0.466402 0.823527 0.054 Uiso 1 1 calc R . . . .
C115 C 0.4943(4) 0.1004(2) 0.9641(11) 0.053(2) Uani 1 1 d . U . . .
C95 C 0.1173(4) 0.3699(2) 0.2610(9) 0.048(2) Uani 1 1 d . U . . .
H95 H 0.095413 0.371223 0.188314 0.058 Uiso 1 1 calc R . . . .
C89 C 0.2809(5) 0.5201(2) 0.6413(11) 0.062(3) Uani 1 1 d . U . . .
H89 H 0.260480 0.533650 0.594407 0.074 Uiso 1 1 calc R . . . .
C39 C 0.4616(4) 0.1944(2) 1.1581(9) 0.0443(19) Uani 1 1 d . U . . .
H39A H 0.455333 0.198514 1.249903 0.053 Uiso 1 1 calc R . . . .
H39B H 0.474806 0.174045 1.149783 0.053 Uiso 1 1 calc R . . . .
C11 C 0.3599(4) 0.0776(2) 0.8443(13) 0.061(2) Uani 1 1 d . U . . .
H11 H 0.383061 0.062497 0.818192 0.073 Uiso 1 1 calc R . . . .
C92 C 0.2253(3) 0.42358(19) 0.6252(9) 0.0422(18) Uani 1 1 d . U . . .
H92A H 0.217088 0.443531 0.657141 0.051 Uiso 1 1 calc R . . . .
H92B H 0.198076 0.410025 0.656130 0.051 Uiso 1 1 calc R . . . .
C101 C 0.0987(4) 0.4816(2) 0.4647(12) 0.059(2) Uani 1 1 d . U . . .
H101 H 0.070777 0.485216 0.521711 0.071 Uiso 1 1 calc R . . . .
C104 C 0.1813(4) 0.4703(2) 0.2937(11) 0.056(2) Uani 1 1 d . U . . .
H104 H 0.209132 0.466738 0.236585 0.068 Uiso 1 1 calc R . . . .
C29 C 0.3894(4) 0.2902(2) 1.1101(10) 0.050(2) Uani 1 1 d . U . . .
H29 H 0.401161 0.306881 1.064094 0.060 Uiso 1 1 calc R . . . .
C30 C 0.3662(4) 0.2939(2) 1.2299(10) 0.052(2) Uani 1 1 d . U . . .
H30 H 0.362007 0.313049 1.264558 0.063 Uiso 1 1 calc R . . . .
C8 C 0.2921(4) 0.1223(2) 0.9267(10) 0.049(2) Uani 1 1 d . U . . .
H8 H 0.269594 0.137379 0.955794 0.059 Uiso 1 1 calc R . . . .
C24 C 0.5354(4) 0.0990(2) 0.5078(11) 0.058(2) Uani 1 1 d . U . . .
H24 H 0.553870 0.081869 0.483684 0.070 Uiso 1 1 calc R . . . .
C121 C 0.3150(5) 0.4917(2) 0.2553(10) 0.055(2) Uani 1 1 d . U . . .
C83 C 0.4801(4) 0.4275(2) 0.7457(13) 0.062(3) Uani 1 1 d . U . . .
H83 H 0.508889 0.440198 0.758086 0.075 Uiso 1 1 calc R . . . .
C34 C 0.3031(4) 0.1786(2) 1.1724(10) 0.054(2) Uani 1 1 d . U . . .
H34 H 0.288088 0.196531 1.144631 0.064 Uiso 1 1 calc R . . . .
C2 C 0.2754(3) 0.21275(19) 0.8700(9) 0.0449(19) Uani 1 1 d . U . . .
H2 H 0.304824 0.221894 0.907210 0.054 Uiso 1 1 calc R . . . .
C3 C 0.2256(4) 0.2264(2) 0.8807(11) 0.059(2) Uani 1 1 d . U . . .
H3 H 0.221994 0.244400 0.925731 0.070 Uiso 1 1 calc R . . . .
C12 C 0.3672(4) 0.1067(2) 0.8012(10) 0.053(2) Uani 1 1 d . U . . .
H12 H 0.395060 0.111261 0.745154 0.063 Uiso 1 1 calc R . . . .
C48 C 0.5834(4) 0.1759(2) 0.9403(10) 0.049(2) Uani 1 1 d . U . . .
H48 H 0.563082 0.167215 1.005906 0.058 Uiso 1 1 calc R . . . .
C10 C 0.3181(4) 0.0709(2) 0.9264(12) 0.061(3) Uani 1 1 d . U . . .
H10 H 0.312550 0.051226 0.953534 0.073 Uiso 1 1 calc R . . . .
C72 C 0.2987(11) 0.3586(4) -0.0236(16) 0.041(4) Uani 0.58(5) 1 d D U P B 1
H72 H 0.317060 0.370588 -0.082542 0.049 Uiso 0.58(5) 1 calc R . P B 1
C122 C 0.3206(5) 0.5215(2) 0.2064(11) 0.061(2) Uani 1 1 d . U . . .
C55 C 0.4727(8) 0.3468(5) 0.3749(19) 0.060(4) Uani 0.617(11) 1 d D U P A 1
H55 H 0.475621 0.334468 0.447941 0.072 Uiso 0.617(11) 1 calc R . P A 1
C9 C 0.2844(4) 0.0934(2) 0.9682(11) 0.055(2) Uani 1 1 d . U . . .
H9 H 0.256694 0.088919 1.024484 0.066 Uiso 1 1 calc R . . . .
C69 C 0.2429(10) 0.3227(4) 0.144(2) 0.043(4) Uani 0.58(5) 1 d D U P B 1
H69 H 0.222971 0.310823 0.199838 0.051 Uiso 0.58(5) 1 calc R . P B 1
C102 C 0.1018(4) 0.49724(19) 0.3436(13) 0.058(2) Uani 1 1 d . U . . .
H102 H 0.076234 0.511375 0.321831 0.070 Uiso 1 1 calc R . . . .
C75 C 0.202(3) 0.4694(12) -0.054(8) 0.044(6) Uani 0.28(13) 1 d D U P B 1
H75 H 0.205064 0.489176 -0.081925 0.053 Uiso 0.28(13) 1 calc R . P B 1
C124 C 0.3716(6) 0.5620(3) 0.1088(12) 0.073(3) Uani 1 1 d . U . . .
H124 H 0.403508 0.568895 0.075242 0.088 Uiso 1 1 calc R . . . .
C19 C 0.4818(4) 0.2605(2) 0.4087(10) 0.052(2) Uani 1 1 d . U . . .
H19 H 0.463255 0.277031 0.377124 0.063 Uiso 1 1 calc R . . . .
C119 C 0.4994(4) 0.0778(2) 0.8674(14) 0.060(2) Uani 1 1 d . U . . .
H119 H 0.491143 0.081922 0.780695 0.072 Uiso 1 1 calc R . . . .
C35 C 0.2735(5) 0.1581(3) 1.2418(11) 0.064(3) Uani 1 1 d . U . . .
H35 H 0.239096 0.162990 1.265726 0.076 Uiso 1 1 calc R . . . .
C36 C 0.2939(5) 0.1304(3) 1.2765(11) 0.065(3) Uani 1 1 d . U . . .
H36 H 0.273067 0.116579 1.321374 0.078 Uiso 1 1 calc R . . . .
C13 C 0.3471(4) 0.1613(2) 0.6019(9) 0.0465(19) Uani 1 1 d . U . . .
H13A H 0.359877 0.141165 0.584469 0.056 Uiso 1 1 calc R . . . .
H13B H 0.311644 0.162964 0.566937 0.056 Uiso 1 1 calc R . . . .
C132 C 0.6126(5) 0.4247(3) 0.0816(15) 0.078(4) Uani 1 1 d . . . . .
H132 H 0.598773 0.443776 0.093899 0.094 Uiso 1 1 calc R . . . .
C43 C 0.5553(5) 0.3048(2) 0.9482(13) 0.066(3) Uani 1 1 d . U . . .
H43 H 0.573723 0.316256 1.008927 0.079 Uiso 1 1 calc R . . . .
C118 C 0.5168(4) 0.0497(3) 0.9037(13) 0.069(3) Uani 1 1 d . U . . .
H118 H 0.520114 0.035400 0.838158 0.083 Uiso 1 1 calc R . . . .
C137 C 0.1620(5) 0.2209(3) 0.1978(14) 0.073(3) Uani 1 1 d . U . . .
H137 H 0.148925 0.218413 0.113624 0.087 Uiso 1 1 calc R . . . .
N2 N 0.3288(6) 0.5806(3) 0.1036(14) 0.093(3) Uani 1 1 d . U . . .
C116 C 0.5088(5) 0.0912(3) 1.0892(13) 0.070(3) Uani 1 1 d . U . . .
H116 H 0.507032 0.105079 1.156984 0.083 Uiso 1 1 calc R . . . .
N1 N 0.5293(5) 0.0413(2) 1.0260(13) 0.084(3) Uani 1 1 d . U . . .
C76 C 0.158(2) 0.4533(16) -0.091(8) 0.041(6) Uani 0.28(13) 1 d D U P B 1
H76 H 0.131755 0.461447 -0.144189 0.049 Uiso 0.28(13) 1 calc R . P B 1
C71 C 0.2877(12) 0.3289(5) -0.0566(19) 0.047(5) Uani 0.58(5) 1 d D U P B 1
H71 H 0.299017 0.321269 -0.136341 0.056 Uiso 0.58(5) 1 calc R . P B 1
C5 C 0.1872(4) 0.1858(3) 0.7607(11) 0.059(2) Uani 1 1 d . U . . .
H5 H 0.157416 0.176533 0.725999 0.071 Uiso 1 1 calc R . . . .
C82 C 0.4835(4) 0.3983(2) 0.7884(11) 0.057(2) Uani 1 1 d . U . . .
H82 H 0.514018 0.391276 0.829001 0.068 Uiso 1 1 calc R . . . .
C4 C 0.1828(4) 0.2134(2) 0.8255(11) 0.057(2) Uani 1 1 d . U . . .
H4 H 0.150095 0.222834 0.830675 0.069 Uiso 1 1 calc R . . . .
C56 C 0.4981(7) 0.3401(4) 0.2586(18) 0.058(4) Uani 0.617(11) 1 d D U P A 1
H56 H 0.518057 0.322619 0.252951 0.069 Uiso 0.617(11) 1 calc R . P A 1
C70 C 0.2602(12) 0.3109(4) 0.028(2) 0.048(5) Uani 0.58(5) 1 d D U P B 1
H70 H 0.253343 0.290976 0.007036 0.057 Uiso 0.58(5) 1 calc R . P B 1
C134 C 0.2020(6) 0.2263(4) 0.4451(19) 0.101(5) Uani 1 1 d . U . . .
H134 H 0.216387 0.227840 0.528463 0.121 Uiso 1 1 calc R . . . .
C66 C 0.3572(6) 0.4165(5) 0.0446(16) 0.046(4) Uani 0.576(19) 1 d D U P A 1
H66A H 0.376090 0.397757 0.032119 0.056 Uiso 0.576(19) 1 calc R . P A 1
H66B H 0.347158 0.424145 -0.040568 0.056 Uiso 0.576(19) 1 calc R . P A 1
C53 C 0.4385(6) 0.3915(3) 0.2664(16) 0.046(3) Uani 0.617(11) 1 d D U P A 1
C131 C 0.6225(6) 0.4146(4) -0.0413(14) 0.092(5) Uani 1 1 d . . . . .
H131 H 0.617015 0.427266 -0.112332 0.111 Uiso 1 1 calc R . . . .
C126 C 0.2772(6) 0.5413(3) 0.1982(14) 0.082(3) Uani 1 1 d . U . . .
H126 H 0.243822 0.535177 0.225613 0.099 Uiso 1 1 calc R . . . .
C135 C 0.1685(6) 0.2028(4) 0.4153(17) 0.097(5) Uani 1 1 d . U . . .
H135 H 0.159257 0.188785 0.478656 0.116 Uiso 1 1 calc R . . . .
C103 C 0.1424(5) 0.4914(3) 0.2598(13) 0.068(3) Uani 1 1 d . U . . .
H103 H 0.144312 0.501464 0.180270 0.081 Uiso 1 1 calc R . . . .
C129 C 0.6494(5) 0.3669(3) 0.0457(14) 0.079(4) Uani 1 1 d . . . . .
H129 H 0.659255 0.347009 0.032305 0.095 Uiso 1 1 calc R . . . .
C117 C 0.5256(5) 0.0625(3) 1.1167(15) 0.080(3) Uani 1 1 d . U . . .
H117 H 0.534726 0.057825 1.202312 0.096 Uiso 1 1 calc R . . . .
C130 C 0.6405(5) 0.3857(3) -0.0613(14) 0.077(4) Uani 1 1 d . . . . .
H130 H 0.646787 0.378859 -0.145705 0.093 Uiso 1 1 calc R . . . .
C54 C 0.4431(6) 0.3724(4) 0.3765(16) 0.051(3) Uani 0.617(11) 1 d D U P A 1
H54 H 0.425279 0.377498 0.452801 0.062 Uiso 0.617(11) 1 calc R . P A 1
C136 C 0.1490(5) 0.2005(3) 0.2897(14) 0.078(3) Uani 1 1 d . U . . .
H136 H 0.126491 0.184777 0.268324 0.094 Uiso 1 1 calc R . . . .
C65 C 0.3919(6) 0.4385(3) 0.1117(14) 0.044(3) Uani 0.576(19) 1 d D U P A 1
H65A H 0.375819 0.458292 0.110841 0.052 Uiso 0.576(19) 1 calc R . P A 1
H65B H 0.425889 0.439715 0.068241 0.052 Uiso 0.576(19) 1 calc R . P A 1
C128 C 0.6435(7) 0.3778(4) 0.1726(16) 0.098(5) Uani 1 1 d . . . . .
H128 H 0.652930 0.366147 0.244167 0.118 Uiso 1 1 calc R . . . .
C138 C 0.1944(7) 0.2454(4) 0.2238(19) 0.107(5) Uani 1 1 d . U . . .
H138 H 0.202679 0.259679 0.160999 0.128 Uiso 1 1 calc R . . . .
C127 C 0.6232(6) 0.4065(3) 0.1899(16) 0.089(4) Uani 1 1 d . . . . .
H127 H 0.616645 0.413590 0.273720 0.107 Uiso 1 1 calc R . . . .
C133 C 0.2139(6) 0.2468(4) 0.3551(18) 0.102(4) Uani 1 1 d . U . . .
H133 H 0.235821 0.262725 0.378351 0.122 Uiso 1 1 calc R . . . .
C125 C 0.2850(7) 0.5702(3) 0.1483(18) 0.097(4) Uani 1 1 d . U . . .
H125 H 0.255934 0.582965 0.147359 0.116 Uiso 1 1 calc R . . . .
C57 C 0.4945(6) 0.3590(4) 0.1486(16) 0.053(4) Uani 0.617(11) 1 d D U P A 1
H57 H 0.512417 0.354092 0.072240 0.064 Uiso 0.617(11) 1 calc R . P A 1
C58 C 0.4653(6) 0.3840(4) 0.1539(16) 0.053(4) Uani 0.617(11) 1 d D U P A 1
H58 H 0.463093 0.396464 0.081146 0.064 Uiso 0.617(11) 1 calc R . P A 1
C140 C 0.1604(6) 0.5495(4) 0.863(2) 0.156(8) Uiso 1 1 d . U . . .
H140 H 0.194115 0.556454 0.844100 0.187 Uiso 1 1 calc R . . . .
C139 C 0.1302(9) 0.5359(4) 0.7659(16) 0.184(11) Uiso 1 1 d G U . . .
H139 H 0.143852 0.533892 0.681969 0.220 Uiso 1 1 calc R . . . .
C144 C 0.0798(8) 0.5255(4) 0.794(2) 0.229(15) Uiso 1 1 d G U . . .
H144 H 0.059639 0.516432 0.729212 0.275 Uiso 1 1 calc R . . . .
C143 C 0.0594(6) 0.5285(4) 0.920(2) 0.184(11) Uiso 1 1 d G U . . .
H143 H 0.025688 0.521532 0.938586 0.221 Uiso 1 1 calc R . . . .
C142 C 0.0896(9) 0.5420(4) 1.0168(17) 0.198(12) Uiso 1 1 d G U . . .
H142 H 0.075950 0.544094 1.100720 0.238 Uiso 1 1 calc R . . . .
C141 C 0.1400(8) 0.5525(4) 0.9885(19) 0.208(13) Uiso 1 1 d G U . . .
H141 H 0.160163 0.561555 1.053478 0.249 Uiso 1 1 calc R . . . .
C53A C 0.4475(8) 0.3925(4) 0.354(3) 0.047(4) Uani 0.383(11) 1 d D U P A 2
C54A C 0.4904(8) 0.3956(5) 0.445(2) 0.049(5) Uani 0.383(11) 1 d D U P A 2
H54A H 0.495723 0.414456 0.481726 0.059 Uiso 0.383(11) 1 calc R . P A 2
C55A C 0.5245(10) 0.3727(5) 0.484(2) 0.052(5) Uani 0.383(11) 1 d D U P A 2
H55A H 0.550115 0.376106 0.547852 0.063 Uiso 0.383(11) 1 calc R . P A 2
C56A C 0.5190(10) 0.3448(5) 0.426(2) 0.054(5) Uani 0.383(11) 1 d D U P A 2
H56A H 0.542433 0.329230 0.443790 0.065 Uiso 0.383(11) 1 calc R . P A 2
C57A C 0.4762(13) 0.3407(6) 0.336(3) 0.058(6) Uani 0.383(11) 1 d D U P A 2
H57A H 0.472007 0.322280 0.294725 0.070 Uiso 0.383(11) 1 calc R . P A 2
C58A C 0.4419(11) 0.3630(5) 0.311(3) 0.060(5) Uani 0.383(11) 1 d D U P A 2
H58A H 0.412338 0.358333 0.260784 0.071 Uiso 0.383(11) 1 calc R . P A 2
C61A C 0.5308(6) 0.4795(4) 0.300(2) 0.055(5) Uani 0.46(3) 1 d D U P A 2
H61A H 0.563622 0.480476 0.259173 0.066 Uiso 0.46(3) 1 calc R . P A 2
C62A C 0.5157(7) 0.5020(3) 0.387(2) 0.058(6) Uani 0.46(3) 1 d DG U P A 2
H62A H 0.538404 0.517909 0.403898 0.070 Uiso 0.46(3) 1 calc R . P A 2
C63A C 0.4667(8) 0.5006(4) 0.448(2) 0.048(5) Uani 0.46(3) 1 d DG U P A 2
H63A H 0.456624 0.515565 0.505748 0.058 Uiso 0.46(3) 1 calc R . P A 2
C64A C 0.4328(6) 0.4767(5) 0.422(2) 0.043(5) Uani 0.46(3) 1 d DG U P A 2
H64A H 0.400061 0.475787 0.462872 0.051 Uiso 0.46(3) 1 calc R . P A 2
C59A C 0.4480(6) 0.4543(4) 0.3353(19) 0.042(5) Uani 0.46(3) 1 d DG U P A 2
C60A C 0.4969(6) 0.4557(4) 0.274(2) 0.049(5) Uani 0.46(3) 1 d DG U P A 2
H60A H 0.507058 0.440698 0.216296 0.059 Uiso 0.46(3) 1 calc R . P A 2
C66A C 0.3569(7) 0.4263(5) 0.061(2) 0.043(5) Uani 0.424(19) 1 d D U P A 2
H66C H 0.355204 0.421676 -0.031581 0.052 Uiso 0.424(19) 1 calc R . P A 2
H66D H 0.356393 0.447946 0.070487 0.052 Uiso 0.424(19) 1 calc R . P A 2
C65A C 0.4079(7) 0.4141(5) 0.1170(18) 0.046(4) Uani 0.424(19) 1 d D U P A 2
H65C H 0.438477 0.423583 0.077813 0.055 Uiso 0.424(19) 1 calc R . P A 2
H65D H 0.410397 0.392483 0.105547 0.055 Uiso 0.424(19) 1 calc R . P A 2
C67A C 0.2999(14) 0.3709(4) 0.098(2) 0.037(5) Uani 0.42(5) 1 d D U P B 2
C68A C 0.2690(14) 0.3514(5) 0.170(3) 0.036(5) Uani 0.42(5) 1 d D U P B 2
H68A H 0.255786 0.357431 0.250178 0.044 Uiso 0.42(5) 1 calc R . P B 2
C69A C 0.2576(15) 0.3229(6) 0.122(3) 0.044(6) Uani 0.42(5) 1 d D U P B 2
H69A H 0.237111 0.309617 0.170500 0.053 Uiso 0.42(5) 1 calc R . P B 2
C70A C 0.2771(14) 0.3148(6) 0.003(3) 0.044(6) Uani 0.42(5) 1 d D U P B 2
H70A H 0.270038 0.295734 -0.029272 0.053 Uiso 0.42(5) 1 calc R . P B 2
C71A C 0.3072(16) 0.3344(6) -0.070(3) 0.046(6) Uani 0.42(5) 1 d D U P B 2
H71A H 0.319476 0.328329 -0.151563 0.055 Uiso 0.42(5) 1 calc R . P B 2
C72A C 0.3196(16) 0.3629(5) -0.024(2) 0.044(6) Uani 0.42(5) 1 d D U P B 2
H72A H 0.340187 0.376054 -0.073344 0.053 Uiso 0.42(5) 1 calc R . P B 2
C73A C 0.2456(11) 0.4279(5) 0.047(5) 0.038(3) Uani 0.72(13) 1 d D U P B 2
C74A C 0.2523(12) 0.4572(3) 0.001(2) 0.039(4) Uani 0.72(13) 1 d D U P B 2
H74A H 0.284167 0.467037 0.015968 0.047 Uiso 0.72(13) 1 calc R . P B 2
C75A C 0.2125(14) 0.4716(4) -0.066(3) 0.044(4) Uani 0.72(13) 1 d D U P B 2
H75A H 0.217546 0.491326 -0.092221 0.053 Uiso 0.72(13) 1 calc R . P B 2
C76A C 0.1653(13) 0.4574(6) -0.094(3) 0.045(4) Uani 0.72(13) 1 d D U P B 2
H76A H 0.138137 0.467468 -0.136949 0.054 Uiso 0.72(13) 1 calc R . P B 2
C77A C 0.1599(9) 0.4271(6) -0.055(3) 0.047(4) Uani 0.72(13) 1 d D U P B 2
H77A H 0.128778 0.416887 -0.074380 0.057 Uiso 0.72(13) 1 calc R . P B 2
C78A C 0.2003(7) 0.4123(4) 0.010(2) 0.038(3) Uani 0.72(13) 1 d D U P B 2
H78A H 0.197076 0.391998 0.029298 0.046 Uiso 0.72(13) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P7 2.354(2) . ?
Ru1 P8 2.374(2) . ?
Ru1 P6 2.369(2) . ?
Ru1 P5 2.340(2) . ?
Ru1 C105 2.084(8) . ?
Ru1 C120 2.066(9) . ?
Ru2 P1 2.359(2) . ?
Ru2 P4 2.369(2) . ?
Ru2 P2 2.357(2) . ?
Ru2 P3 2.341(2) . ?
Ru2 C112 2.060(8) . ?
Ru2 C113 2.053(9) . ?
P7 C85 1.859(9) . ?
P7 C79 1.835(10) . ?
P7 C91 1.863(8) . ?
S1 C110 1.738(9) . ?
S1 C107 1.760(9) . ?
P1 C7 1.852(8) . ?
P1 C1 1.833(9) . ?
P1 C13 1.867(9) . ?
P8 C99 1.827(9) . ?
P8 C93 1.832(9) . ?
P8 C92 1.857(9) . ?
P4 C41 1.849(9) . ?
P4 C40 1.874(9) . ?
P4 C47 1.841(9) . ?
P2 C15 1.834(9) . ?
P2 C21 1.819(9) . ?
P2 C14 1.836(10) . ?
P6 C73 1.85(2) . ?
P6 C67 1.854(13) . ?
P6 C66 1.844(15) . ?
P6 C66A 1.870(17) . ?
P6 C67A 1.808(16) . ?
P6 C73A 1.838(11) . ?
P3 C27 1.854(9) . ?
P3 C33 1.840(10) . ?
P3 C39 1.858(9) . ?
P5 C59 1.835(9) . ?
P5 C53 1.771(14) . ?
P5 C65 1.969(15) . ?
P5 C53A 1.950(18) . ?
P5 C59A 1.841(10) . ?
P5 C65A 1.865(18) . ?
C15 C16 1.387(13) . ?
C15 C20 1.383(13) . ?
C85 C90 1.390(12) . ?
C85 C86 1.383(12) . ?
C27 C32 1.387(13) . ?
C27 C28 1.427(13) . ?
C110 C109 1.359(13) . ?
C110 C111 1.421(12) . ?
C99 C100 1.390(13) . ?
C99 C104 1.394(14) . ?
C114 C113 1.190(12) . ?
C114 C115 1.437(13) . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C60 H60 0.9300 . ?
C60 C61 1.3900 . ?
C61 H61 0.9300 . ?
C61 C62 1.3900 . ?
C62 H62 0.9300 . ?
C62 C63 1.3900 . ?
C63 H63 0.9300 . ?
C63 C64 1.3900 . ?
C64 H64 0.9300 . ?
C79 C80 1.425(11) . ?
C79 C84 1.378(13) . ?
C98 H98 0.9300 . ?
C98 C93 1.420(12) . ?
C98 C97 1.370(13) . ?
C80 H80 0.9300 . ?
C80 C81 1.385(13) . ?
C21 C22 1.413(13) . ?
C21 C26 1.409(13) . ?
C93 C94 1.392(12) . ?
C109 H109 0.9300 . ?
C109 C108 1.409(12) . ?
C105 C106 1.188(11) . ?
C7 C8 1.384(13) . ?
C7 C12 1.395(13) . ?
C108 H108 0.9300 . ?
C108 C107 1.369(12) . ?
C41 C46 1.364(13) . ?
C41 C42 1.373(13) . ?
C1 C6 1.405(13) . ?
C1 C2 1.386(12) . ?
C107 C106 1.431(11) . ?
C32 H32 0.9300 . ?
C32 C31 1.401(13) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C92 1.528(12) . ?
C94 H94 0.9300 . ?
C94 C95 1.382(13) . ?
C78 H78 0.9300 . ?
C78 C73 1.40(2) . ?
C78 C77 1.39(2) . ?
C52 H52 0.9300 . ?
C52 C51 1.390(14) . ?
C52 C47 1.397(13) . ?
C96 H96 0.9300 . ?
C96 C97 1.362(14) . ?
C96 C95 1.367(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.392(13) . ?
C51 H51 0.9300 . ?
C51 C50 1.370(15) . ?
C73 C74 1.40(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.371(12) . ?
C33 C38 1.409(13) . ?
C33 C34 1.380(14) . ?
C20 H20 0.9300 . ?
C20 C19 1.359(14) . ?
C74 H74 0.9300 . ?
C74 C75 1.38(2) . ?
C77 H77 0.9300 . ?
C77 C76 1.42(2) . ?
C23 H23 0.9300 . ?
C23 C22 1.366(13) . ?
C23 C24 1.376(16) . ?
C22 H22 0.9300 . ?
C90 H90 0.9300 . ?
C90 C89 1.379(13) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C39 1.527(13) . ?
C44 H44 0.9300 . ?
C44 C45 1.361(14) . ?
C44 C43 1.355(16) . ?
C112 C111 1.227(12) . ?
C47 C48 1.378(13) . ?
C87 H87 0.9300 . ?
C87 C88 1.377(14) . ?
C87 C86 1.384(12) . ?
C38 H38 0.9300 . ?
C38 C37 1.389(14) . ?
C97 H97 0.9300 . ?
C67 C68 1.380(18) . ?
C67 C72 1.403(17) . ?
C46 H46 0.9300 . ?
C46 C45 1.408(13) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.504(12) . ?
C37 H37 0.9300 . ?
C37 C36 1.335(16) . ?
C25 H25 0.9300 . ?
C25 C26 1.398(13) . ?
C25 C24 1.363(15) . ?
C45 H45 0.9300 . ?
C26 H26 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.405(14) . ?
C120 C121 1.178(13) . ?
C84 H84 0.9300 . ?
C84 C83 1.383(15) . ?
C100 H100 0.9300 . ?
C100 C101 1.390(14) . ?
C88 H88 0.9300 . ?
C88 C89 1.389(15) . ?
C31 H31 0.9300 . ?
C31 C30 1.400(15) . ?
C123 H123 0.9300 . ?
C123 C122 1.426(16) . ?
C123 C124 1.400(16) . ?
C17 H17 0.9300 . ?
C17 C18 1.365(14) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(14) . ?
C6 H6 0.9300 . ?
C6 C5 1.375(14) . ?
C49 H49 0.9300 . ?
C49 C50 1.388(15) . ?
C49 C48 1.382(13) . ?
C81 H81 0.9300 . ?
C81 C82 1.387(15) . ?
C50 H50 0.9300 . ?
C68 H68 0.9300 . ?
C68 C69 1.397(16) . ?
C86 H86 0.9300 . ?
C115 C119 1.417(16) . ?
C115 C116 1.394(16) . ?
C95 H95 0.9300 . ?
C89 H89 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C11 H11 0.9300 . ?
C11 C12 1.385(13) . ?
C11 C10 1.384(16) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C101 H101 0.9300 . ?
C101 C102 1.424(17) . ?
C104 H104 0.9300 . ?
C104 C103 1.406(14) . ?
C29 H29 0.9300 . ?
C29 C30 1.370(14) . ?
C30 H30 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.369(13) . ?
C24 H24 0.9300 . ?
C121 C122 1.428(14) . ?
C83 H83 0.9300 . ?
C83 C82 1.377(14) . ?
C34 H34 0.9300 . ?
C34 C35 1.378(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.405(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.351(15) . ?
C12 H12 0.9300 . ?
C48 H48 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.383(15) . ?
C72 H72 0.9300 . ?
C72 C71 1.39(2) . ?
C122 C126 1.411(18) . ?
C55 H55 0.9300 . ?
C55 C56 1.39(2) . ?
C55 C54 1.36(2) . ?
C9 H9 0.9300 . ?
C69 H69 0.9300 . ?
C69 C70 1.37(2) . ?
C102 H102 0.9300 . ?
C102 C103 1.363(16) . ?
C75 H75 0.9300 . ?
C75 C76 1.38(2) . ?
C124 H124 0.9300 . ?
C124 N2 1.367(18) . ?
C19 H19 0.9300 . ?
C119 H119 0.9300 . ?
C119 C118 1.378(15) . ?
C35 H35 0.9300 . ?
C35 C36 1.386(17) . ?
C36 H36 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C132 H132 0.9300 . ?
C132 C131 1.36(2) . ?
C132 C127 1.399(19) . ?
C43 H43 0.9300 . ?
C118 H118 0.9300 . ?
C118 N1 1.344(17) . ?
C137 H137 0.9300 . ?
C137 C136 1.347(18) . ?
C137 C138 1.39(2) . ?
N2 C125 1.286(19) . ?
C116 H116 0.9300 . ?
C116 C117 1.376(17) . ?
N1 C117 1.329(18) . ?
C76 H76 0.9300 . ?
C71 H71 0.9300 . ?
C71 C70 1.37(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.403(15) . ?
C82 H82 0.9300 . ?
C4 H4 0.9300 . ?
C56 H56 0.9300 . ?
C56 C57 1.41(2) . ?
C70 H70 0.9300 . ?
C134 H134 0.9300 . ?
C134 C135 1.38(2) . ?
C134 C133 1.33(2) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C65 1.48(2) . ?
C53 C54 1.42(2) . ?
C53 C58 1.38(2) . ?
C131 H131 0.9300 . ?
C131 C130 1.380(19) . ?
C126 H126 0.9300 . ?
C126 C125 1.399(18) . ?
C135 H135 0.9300 . ?
C135 C136 1.38(2) . ?
C103 H103 0.9300 . ?
C129 H129 0.9300 . ?
C129 C130 1.399(19) . ?
C129 C128 1.40(2) . ?
C117 H117 0.9300 . ?
C130 H130 0.9300 . ?
C54 H54 0.9300 . ?
C136 H136 0.9300 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C128 H128 0.9300 . ?
C128 C127 1.39(2) . ?
C138 H138 0.9300 . ?
C138 C133 1.43(2) . ?
C127 H127 0.9300 . ?
C133 H133 0.9300 . ?
C125 H125 0.9300 . ?
C57 H57 0.9300 . ?
C57 C58 1.34(2) . ?
C58 H58 0.9300 . ?
C140 H140 0.9300 . ?
C140 C139 1.3900 . ?
C140 C141 1.3900 . ?
C139 H139 0.9300 . ?
C139 C144 1.3900 . ?
C144 H144 0.9300 . ?
C144 C143 1.3900 . ?
C143 H143 0.9300 . ?
C143 C142 1.3900 . ?
C142 H142 0.9300 . ?
C142 C141 1.3900 . ?
C141 H141 0.9300 . ?
C53A C54A 1.44(3) . ?
C53A C58A 1.39(3) . ?
C54A H54A 0.9300 . ?
C54A C55A 1.39(2) . ?
C55A H55A 0.9300 . ?
C55A C56A 1.39(3) . ?
C56A H56A 0.9300 . ?
C56A C57A 1.43(3) . ?
C57A H57A 0.9300 . ?
C57A C58A 1.34(3) . ?
C58A H58A 0.9300 . ?
C61A H61A 0.9300 . ?
C61A C62A 1.3900 . ?
C61A C60A 1.3900 . ?
C62A H62A 0.9300 . ?
C62A C63A 1.3900 . ?
C63A H63A 0.9300 . ?
C63A C64A 1.3900 . ?
C64A H64A 0.9300 . ?
C64A C59A 1.3900 . ?
C59A C60A 1.3900 . ?
C60A H60A 0.9300 . ?
C66A H66C 0.9700 . ?
C66A H66D 0.9700 . ?
C66A C65A 1.51(2) . ?
C65A H65C 0.9700 . ?
C65A H65D 0.9700 . ?
C67A C68A 1.38(2) . ?
C67A C72A 1.39(2) . ?
C68A H68A 0.9300 . ?
C68A C69A 1.392(19) . ?
C69A H69A 0.9300 . ?
C69A C70A 1.36(2) . ?
C70A H70A 0.9300 . ?
C70A C71A 1.38(3) . ?
C71A H71A 0.9300 . ?
C71A C72A 1.39(2) . ?
C72A H72A 0.9300 . ?
C73A C74A 1.395(15) . ?
C73A C78A 1.394(15) . ?
C74A H74A 0.9300 . ?
C74A C75A 1.377(15) . ?
C75A H75A 0.9300 . ?
C75A C76A 1.383(16) . ?
C76A H76A 0.9300 . ?
C76A C77A 1.414(16) . ?
C77A H77A 0.9300 . ?
C77A C78A 1.389(16) . ?
C78A H78A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P7 Ru1 P8 81.67(8) . . ?
P7 Ru1 P6 175.97(8) . . ?
P6 Ru1 P8 99.79(8) . . ?
P5 Ru1 P7 96.78(9) . . ?
P5 Ru1 P8 178.01(9) . . ?
P5 Ru1 P6 81.84(9) . . ?
C105 Ru1 P7 82.1(2) . . ?
C105 Ru1 P8 86.7(2) . . ?
C105 Ru1 P6 94.2(2) . . ?
C105 Ru1 P5 94.3(2) . . ?
C120 Ru1 P7 98.8(3) . . ?
C120 Ru1 P8 94.9(3) . . ?
C120 Ru1 P6 84.9(3) . . ?
C120 Ru1 P5 84.1(3) . . ?
C120 Ru1 C105 178.2(4) . . ?
P1 Ru2 P4 176.23(8) . . ?
P2 Ru2 P1 82.85(8) . . ?
P2 Ru2 P4 100.47(8) . . ?
P3 Ru2 P1 95.27(8) . . ?
P3 Ru2 P4 81.36(8) . . ?
P3 Ru2 P2 177.76(9) . . ?
C112 Ru2 P1 88.0(3) . . ?
C112 Ru2 P4 94.2(3) . . ?
C112 Ru2 P2 82.5(2) . . ?
C112 Ru2 P3 98.7(2) . . ?
C113 Ru2 P1 89.9(2) . . ?
C113 Ru2 P4 88.2(2) . . ?
C113 Ru2 P2 93.4(2) . . ?
C113 Ru2 P3 85.3(2) . . ?
C113 Ru2 C112 175.6(3) . . ?
C85 P7 Ru1 121.1(3) . . ?
C85 P7 C91 99.3(4) . . ?
C79 P7 Ru1 121.8(3) . . ?
C79 P7 C85 102.6(4) . . ?
C79 P7 C91 102.9(4) . . ?
C91 P7 Ru1 105.5(3) . . ?
C110 S1 C107 92.7(4) . . ?
C7 P1 Ru2 120.2(3) . . ?
C7 P1 C13 100.6(4) . . ?
C1 P1 Ru2 120.3(3) . . ?
C1 P1 C7 101.8(4) . . ?
C1 P1 C13 102.1(4) . . ?
C13 P1 Ru2 108.8(3) . . ?
C99 P8 Ru1 123.1(3) . . ?
C99 P8 C93 98.3(4) . . ?
C99 P8 C92 101.0(4) . . ?
C93 P8 Ru1 118.9(3) . . ?
C93 P8 C92 103.1(4) . . ?
C92 P8 Ru1 109.5(3) . . ?
C41 P4 Ru2 122.8(3) . . ?
C41 P4 C40 101.1(4) . . ?
C40 P4 Ru2 108.9(3) . . ?
C47 P4 Ru2 119.1(3) . . ?
C47 P4 C41 99.7(4) . . ?
C47 P4 C40 102.2(4) . . ?
C15 P2 Ru2 122.6(3) . . ?
C15 P2 C14 102.1(4) . . ?
C21 P2 Ru2 118.8(3) . . ?
C21 P2 C15 101.6(4) . . ?
C21 P2 C14 104.1(4) . . ?
C14 P2 Ru2 105.2(3) . . ?
C73 P6 Ru1 123(5) . . ?
C73 P6 C67 95(3) . . ?
C67 P6 Ru1 121.7(6) . . ?
C66 P6 Ru1 110.8(5) . . ?
C66 P6 C73 104(4) . . ?
C66 P6 C67 99.6(9) . . ?
C66A P6 Ru1 101.9(8) . . ?
C67A P6 Ru1 119.5(8) . . ?
C67A P6 C66A 103.2(13) . . ?
C67A P6 C73A 107.3(15) . . ?
C73A P6 Ru1 121.7(17) . . ?
C73A P6 C66A 99.1(14) . . ?
C27 P3 Ru2 120.8(3) . . ?
C27 P3 C39 98.6(4) . . ?
C33 P3 Ru2 121.5(3) . . ?
C33 P3 C27 104.2(4) . . ?
C33 P3 C39 101.9(4) . . ?
C39 P3 Ru2 105.8(3) . . ?
C59 P5 Ru1 121.0(5) . . ?
C59 P5 C65 96.1(7) . . ?
C53 P5 Ru1 123.0(5) . . ?
C53 P5 C59 107.9(7) . . ?
C53 P5 C65 100.6(7) . . ?
C65 P5 Ru1 101.3(5) . . ?
C53A P5 Ru1 117.4(7) . . ?
C59A P5 Ru1 123.5(6) . . ?
C59A P5 C53A 93.4(9) . . ?
C59A P5 C65A 110.2(9) . . ?
C65A P5 Ru1 113.1(6) . . ?
C65A P5 C53A 94.1(10) . . ?
C16 C15 P2 121.4(7) . . ?
C20 C15 P2 120.5(7) . . ?
C20 C15 C16 118.1(9) . . ?
C90 C85 P7 118.7(6) . . ?
C86 C85 P7 122.4(7) . . ?
C86 C85 C90 118.5(8) . . ?
C32 C27 P3 123.0(7) . . ?
C32 C27 C28 118.7(8) . . ?
C28 C27 P3 117.5(6) . . ?
C109 C110 S1 109.9(6) . . ?
C109 C110 C111 128.1(8) . . ?
C111 C110 S1 121.9(7) . . ?
C100 C99 P8 121.0(8) . . ?
C100 C99 C104 118.5(9) . . ?
C104 C99 P8 120.2(7) . . ?
C113 C114 C115 175.5(10) . . ?
C60 C59 P5 116.9(8) . . ?
C60 C59 C64 120.0 . . ?
C64 C59 P5 123.0(8) . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C59 C64 H64 120.0 . . ?
C63 C64 C59 120.0 . . ?
C63 C64 H64 120.0 . . ?
C80 C79 P7 119.0(7) . . ?
C84 C79 P7 123.1(7) . . ?
C84 C79 C80 117.9(9) . . ?
C93 C98 H98 119.9 . . ?
C97 C98 H98 119.9 . . ?
C97 C98 C93 120.1(9) . . ?
C79 C80 H80 119.6 . . ?
C81 C80 C79 120.8(9) . . ?
C81 C80 H80 119.6 . . ?
C22 C21 P2 123.0(7) . . ?
C26 C21 P2 119.4(7) . . ?
C26 C21 C22 117.5(8) . . ?
C98 C93 P8 121.7(7) . . ?
C94 C93 P8 120.3(7) . . ?
C94 C93 C98 118.0(8) . . ?
C110 C109 H109 122.9 . . ?
C110 C109 C108 114.3(8) . . ?
C108 C109 H109 122.9 . . ?
C106 C105 Ru1 173.9(8) . . ?
C8 C7 P1 123.3(7) . . ?
C8 C7 C12 119.2(8) . . ?
C12 C7 P1 117.5(7) . . ?
C109 C108 H108 122.9 . . ?
C107 C108 C109 114.3(8) . . ?
C107 C108 H108 122.9 . . ?
C46 C41 P4 120.2(7) . . ?
C46 C41 C42 118.6(9) . . ?
C42 C41 P4 121.1(7) . . ?
C6 C1 P1 119.4(7) . . ?
C2 C1 P1 121.9(7) . . ?
C2 C1 C6 118.6(8) . . ?
C108 C107 S1 108.8(6) . . ?
C108 C107 C106 129.9(8) . . ?
C106 C107 S1 121.3(7) . . ?
C27 C32 H32 120.1 . . ?
C27 C32 C31 119.8(10) . . ?
C31 C32 H32 120.1 . . ?
P7 C91 H91A 110.2 . . ?
P7 C91 H91B 110.2 . . ?
H91A C91 H91B 108.5 . . ?
C92 C91 P7 107.7(6) . . ?
C92 C91 H91A 110.2 . . ?
C92 C91 H91B 110.2 . . ?
C93 C94 H94 120.3 . . ?
C95 C94 C93 119.3(9) . . ?
C95 C94 H94 120.3 . . ?
C105 C106 C107 175.5(9) . . ?
C73 C78 H78 119.2 . . ?
C77 C78 H78 119.2 . . ?
C77 C78 C73 122(3) . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C47 119.9(9) . . ?
C47 C52 H52 120.0 . . ?
C97 C96 H96 120.6 . . ?
C97 C96 C95 118.9(9) . . ?
C95 C96 H96 120.6 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(9) . . ?
C17 C16 H16 120.3 . . ?
C52 C51 H51 119.7 . . ?
C50 C51 C52 120.6(10) . . ?
C50 C51 H51 119.7 . . ?
C78 C73 P6 121(3) . . ?
C78 C73 C74 115(3) . . ?
C74 C73 P6 121(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(9) . . ?
C29 C28 H28 119.8 . . ?
C38 C33 P3 118.1(7) . . ?
C34 C33 P3 123.0(8) . . ?
C34 C33 C38 118.9(9) . . ?
C15 C20 H20 118.8 . . ?
C19 C20 C15 122.4(9) . . ?
C19 C20 H20 118.8 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120(3) . . ?
C75 C74 H74 120.0 . . ?
C78 C77 H77 119.6 . . ?
C78 C77 C76 121(2) . . ?
C76 C77 H77 119.6 . . ?
C22 C23 H23 118.7 . . ?
C22 C23 C24 122.6(10) . . ?
C24 C23 H23 118.7 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(9) . . ?
C23 C22 H22 120.1 . . ?
C85 C90 H90 119.9 . . ?
C89 C90 C85 120.3(9) . . ?
C89 C90 H90 119.9 . . ?
P4 C40 H40A 109.1 . . ?
P4 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C39 C40 P4 112.5(6) . . ?
C39 C40 H40A 109.1 . . ?
C39 C40 H40B 109.1 . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.6(9) . . ?
C111 C112 Ru2 175.6(8) . . ?
C114 C113 Ru2 178.5(8) . . ?
C112 C111 C110 177.4(10) . . ?
C52 C47 P4 120.4(7) . . ?
C48 C47 P4 120.3(7) . . ?
C48 C47 C52 119.2(8) . . ?
C88 C87 H87 119.3 . . ?
C88 C87 C86 121.4(9) . . ?
C86 C87 H87 119.3 . . ?
C33 C38 H38 120.3 . . ?
C37 C38 C33 119.4(10) . . ?
C37 C38 H38 120.3 . . ?
C98 C97 H97 119.3 . . ?
C96 C97 C98 121.4(9) . . ?
C96 C97 H97 119.3 . . ?
C68 C67 P6 120.5(11) . . ?
C68 C67 C72 116.9(13) . . ?
C72 C67 P6 122.6(12) . . ?
C41 C46 H46 119.5 . . ?
C41 C46 C45 121.0(9) . . ?
C45 C46 H46 119.5 . . ?
P2 C14 H14A 109.8 . . ?
P2 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C13 C14 P2 109.6(6) . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C38 C37 H37 119.3 . . ?
C36 C37 C38 121.4(11) . . ?
C36 C37 H37 119.3 . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(10) . . ?
C44 C45 C46 119.4(10) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.3(9) . . ?
C25 C26 H26 119.9 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.6(10) . . ?
C43 C42 H42 119.7 . . ?
C121 C120 Ru1 174.1(10) . . ?
C79 C84 H84 119.9 . . ?
C79 C84 C83 120.3(9) . . ?
C83 C84 H84 119.9 . . ?
C99 C100 H100 119.5 . . ?
C101 C100 C99 121.0(10) . . ?
C101 C100 H100 119.5 . . ?
C87 C88 H88 121.1 . . ?
C87 C88 C89 117.7(9) . . ?
C89 C88 H88 121.1 . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.4(9) . . ?
C30 C31 H31 119.8 . . ?
C122 C123 H123 120.6 . . ?
C124 C123 H123 120.6 . . ?
C124 C123 C122 118.7(12) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(9) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.3(9) . . ?
C19 C18 H18 120.3 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.7(10) . . ?
C5 C6 H6 119.7 . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.7(10) . . ?
C80 C81 H81 119.9 . . ?
C80 C81 C82 120.2(9) . . ?
C82 C81 H81 119.9 . . ?
C51 C50 C49 119.3(9) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C67 C68 H68 119.5 . . ?
C67 C68 C69 121.0(15) . . ?
C69 C68 H68 119.5 . . ?
C85 C86 C87 120.6(9) . . ?
C85 C86 H86 119.7 . . ?
C87 C86 H86 119.7 . . ?
C119 C115 C114 122.1(10) . . ?
C116 C115 C114 123.7(10) . . ?
C116 C115 C119 114.1(10) . . ?
C94 C95 H95 118.9 . . ?
C96 C95 C94 122.2(9) . . ?
C96 C95 H95 118.9 . . ?
C90 C89 C88 121.5(10) . . ?
C90 C89 H89 119.2 . . ?
C88 C89 H89 119.2 . . ?
P3 C39 H39A 110.3 . . ?
P3 C39 H39B 110.3 . . ?
C40 C39 P3 106.9(6) . . ?
C40 C39 H39A 110.3 . . ?
C40 C39 H39B 110.3 . . ?
H39A C39 H39B 108.6 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(10) . . ?
P8 C92 H92A 109.2 . . ?
P8 C92 H92B 109.2 . . ?
C91 C92 P8 112.2(6) . . ?
C91 C92 H92A 109.2 . . ?
C91 C92 H92B 109.2 . . ?
H92A C92 H92B 107.9 . . ?
C100 C101 H101 120.3 . . ?
C100 C101 C102 119.5(10) . . ?
C102 C101 H101 120.2 . . ?
C99 C104 H104 119.4 . . ?
C99 C104 C103 121.2(10) . . ?
C103 C104 H104 119.4 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.9(10) . . ?
C30 C29 H29 119.6 . . ?
C31 C30 H30 120.1 . . ?
C29 C30 C31 119.8(9) . . ?
C29 C30 H30 120.1 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.9(10) . . ?
C9 C8 H8 119.5 . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.7(9) . . ?
C25 C24 H24 120.7 . . ?
C120 C121 C122 178.7(14) . . ?
C84 C83 H83 118.9 . . ?
C82 C83 C84 122.3(10) . . ?
C82 C83 H83 118.9 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.4(11) . . ?
C35 C34 H34 120.3 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(9) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(9) . . ?
C4 C3 H3 119.9 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 119.9(10) . . ?
C11 C12 H12 120.0 . . ?
C47 C48 C49 120.2(9) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.2(9) . . ?
C9 C10 H10 119.9 . . ?
C67 C72 H72 119.3 . . ?
C71 C72 C67 121.5(16) . . ?
C71 C72 H72 119.3 . . ?
C123 C122 C121 122.2(11) . . ?
C126 C122 C123 116.1(10) . . ?
C126 C122 C121 121.6(11) . . ?
C56 C55 H55 121.8 . . ?
C54 C55 H55 121.8 . . ?
C54 C55 C56 116.4(17) . . ?
C8 C9 C10 119.9(10) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C68 C69 H69 119.4 . . ?
C70 C69 C68 121.2(17) . . ?
C70 C69 H69 119.4 . . ?
C101 C102 H102 120.1 . . ?
C103 C102 C101 119.8(10) . . ?
C103 C102 H102 120.1 . . ?
C74 C75 H75 118.4 . . ?
C76 C75 C74 123(3) . . ?
C76 C75 H75 118.4 . . ?
C123 C124 H124 118.2 . . ?
N2 C124 C123 123.5(13) . . ?
N2 C124 H124 118.2 . . ?
C20 C19 C18 119.4(9) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C115 C119 H119 120.5 . . ?
C118 C119 C115 119.1(12) . . ?
C118 C119 H119 120.5 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.3(11) . . ?
C36 C35 H35 119.3 . . ?
C37 C36 C35 119.4(11) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
P1 C13 H13A 109.5 . . ?
P1 C13 H13B 109.5 . . ?
C14 C13 P1 110.7(6) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C131 C132 H132 119.7 . . ?
C131 C132 C127 120.5(13) . . ?
C127 C132 H132 119.7 . . ?
C44 C43 C42 119.9(10) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C119 C118 H118 117.3 . . ?
N1 C118 C119 125.4(13) . . ?
N1 C118 H118 117.3 . . ?
C136 C137 H137 118.7 . . ?
C136 C137 C138 122.6(15) . . ?
C138 C137 H137 118.7 . . ?
C125 N2 C124 116.7(12) . . ?
C115 C116 H116 118.6 . . ?
C117 C116 C115 122.9(13) . . ?
C117 C116 H116 118.6 . . ?
C117 N1 C118 115.9(11) . . ?
C77 C76 H76 122.2 . . ?
C75 C76 C77 116(2) . . ?
C75 C76 H76 122.2 . . ?
C72 C71 H71 119.9 . . ?
C70 C71 C72 120.3(15) . . ?
C70 C71 H71 119.9 . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.5(10) . . ?
C4 C5 H5 120.2 . . ?
C81 C82 H82 120.7 . . ?
C83 C82 C81 118.6(10) . . ?
C83 C82 H82 120.7 . . ?
C3 C4 C5 120.6(9) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C55 C56 H56 119.1 . . ?
C55 C56 C57 121.9(15) . . ?
C57 C56 H56 119.1 . . ?
C69 C70 C71 119.0(15) . . ?
C69 C70 H70 120.5 . . ?
C71 C70 H70 120.5 . . ?
C135 C134 H134 119.8 . . ?
C133 C134 H134 119.8 . . ?
C133 C134 C135 120.4(18) . . ?
P6 C66 H66A 109.8 . . ?
P6 C66 H66B 109.8 . . ?
H66A C66 H66B 108.3 . . ?
C65 C66 P6 109.2(11) . . ?
C65 C66 H66A 109.8 . . ?
C65 C66 H66B 109.8 . . ?
C54 C53 P5 114.8(11) . . ?
C58 C53 P5 126.3(13) . . ?
C58 C53 C54 118.8(13) . . ?
C132 C131 H131 119.8 . . ?
C132 C131 C130 120.3(13) . . ?
C130 C131 H131 119.8 . . ?
C122 C126 H126 120.5 . . ?
C125 C126 C122 119.1(14) . . ?
C125 C126 H126 120.5 . . ?
C134 C135 H135 120.7 . . ?
C136 C135 C134 118.7(17) . . ?
C136 C135 H135 120.7 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 C104 120.0(11) . . ?
C102 C103 H103 120.0 . . ?
C130 C129 H129 119.9 . . ?
C128 C129 H129 119.9 . . ?
C128 C129 C130 120.1(12) . . ?
C116 C117 H117 118.7 . . ?
N1 C117 C116 122.6(13) . . ?
N1 C117 H117 118.7 . . ?
C131 C130 C129 119.8(12) . . ?
C131 C130 H130 120.1 . . ?
C129 C130 H130 120.1 . . ?
C55 C54 C53 122.4(15) . . ?
C55 C54 H54 118.8 . . ?
C53 C54 H54 118.8 . . ?
C137 C136 C135 120.9(15) . . ?
C137 C136 H136 119.6 . . ?
C135 C136 H136 119.6 . . ?
P5 C65 H65A 110.3 . . ?
P5 C65 H65B 110.3 . . ?
C66 C65 P5 106.9(10) . . ?
C66 C65 H65A 110.3 . . ?
C66 C65 H65B 110.3 . . ?
H65A C65 H65B 108.6 . . ?
C129 C128 H128 120.6 . . ?
C127 C128 C129 118.7(15) . . ?
C127 C128 H128 120.6 . . ?
C137 C138 H138 122.6 . . ?
C137 C138 C133 114.8(17) . . ?
C133 C138 H138 122.6 . . ?
C132 C127 H127 119.9 . . ?
C128 C127 C132 120.2(15) . . ?
C128 C127 H127 119.9 . . ?
C134 C133 C138 122.6(17) . . ?
C134 C133 H133 118.7 . . ?
C138 C133 H133 118.7 . . ?
N2 C125 C126 125.8(15) . . ?
N2 C125 H125 117.1 . . ?
C126 C125 H125 117.1 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.1(15) . . ?
C58 C57 H57 120.0 . . ?
C53 C58 H58 119.8 . . ?
C57 C58 C53 120.4(15) . . ?
C57 C58 H58 119.8 . . ?
C139 C140 H140 120.0 . . ?
C139 C140 C141 120.0 . . ?
C141 C140 H140 120.0 . . ?
C140 C139 H139 120.0 . . ?
C140 C139 C144 120.0 . . ?
C144 C139 H139 120.0 . . ?
C139 C144 H144 120.0 . . ?
C143 C144 C139 120.0 . . ?
C143 C144 H144 120.0 . . ?
C144 C143 H143 120.0 . . ?
C142 C143 C144 120.0 . . ?
C142 C143 H143 120.0 . . ?
C143 C142 H142 120.0 . . ?
C141 C142 C143 120.0 . . ?
C141 C142 H142 120.0 . . ?
C140 C141 H141 120.0 . . ?
C142 C141 C140 120.0 . . ?
C142 C141 H141 120.0 . . ?
C54A C53A P5 126.5(15) . . ?
C58A C53A P5 121.7(17) . . ?
C58A C53A C54A 111.8(17) . . ?
C53A C54A H54A 117.1 . . ?
C55A C54A C53A 126(2) . . ?
C55A C54A H54A 117.1 . . ?
C54A C55A H55A 121.0 . . ?
C56A C55A C54A 118(2) . . ?
C56A C55A H55A 121.0 . . ?
C55A C56A H56A 121.1 . . ?
C55A C56A C57A 118(2) . . ?
C57A C56A H56A 121.1 . . ?
C56A C57A H57A 119.3 . . ?
C58A C57A C56A 121(2) . . ?
C58A C57A H57A 119.3 . . ?
C53A C58A H58A 117.6 . . ?
C57A C58A C53A 125(2) . . ?
C57A C58A H58A 117.6 . . ?
C62A C61A H61A 120.0 . . ?
C62A C61A C60A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C59A C64A C63A 120.0 . . ?
C59A C64A H64A 120.0 . . ?
C64A C59A P5 119.6(10) . . ?
C60A C59A P5 120.3(10) . . ?
C60A C59A C64A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C59A C60A C61A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
P6 C66A H66C 109.3 . . ?
P6 C66A H66D 109.3 . . ?
H66C C66A H66D 108.0 . . ?
C65A C66A P6 111.7(13) . . ?
C65A C66A H66C 109.3 . . ?
C65A C66A H66D 109.3 . . ?
P5 C65A H65C 111.5 . . ?
P5 C65A H65D 111.5 . . ?
C66A C65A P5 101.2(13) . . ?
C66A C65A H65C 111.5 . . ?
C66A C65A H65D 111.5 . . ?
H65C C65A H65D 109.3 . . ?
C68A C67A P6 116.6(15) . . ?
C68A C67A C72A 121.4(17) . . ?
C72A C67A P6 119.7(16) . . ?
C67A C68A H68A 119.8 . . ?
C67A C68A C69A 120.4(19) . . ?
C69A C68A H68A 119.8 . . ?
C68A C69A H69A 120.7 . . ?
C70A C69A C68A 119(2) . . ?
C70A C69A H69A 120.7 . . ?
C69A C70A H70A 119.4 . . ?
C69A C70A C71A 121.3(19) . . ?
C71A C70A H70A 119.4 . . ?
C70A C71A H71A 119.3 . . ?
C70A C71A C72A 121.4(19) . . ?
C72A C71A H71A 119.3 . . ?
C67A C72A H72A 121.5 . . ?
C71A C72A C67A 117.0(19) . . ?
C71A C72A H72A 121.5 . . ?
C74A C73A P6 120.0(11) . . ?
C78A C73A P6 121.5(10) . . ?
C78A C73A C74A 118.4(11) . . ?
C73A C74A H74A 119.6 . . ?
C75A C74A C73A 120.8(12) . . ?
C75A C74A H74A 119.6 . . ?
C74A C75A H75A 119.2 . . ?
C74A C75A C76A 121.7(12) . . ?
C76A C75A H75A 119.2 . . ?
C75A C76A H76A 121.3 . . ?
C75A C76A C77A 117.4(12) . . ?
C77A C76A H76A 121.3 . . ?
C76A C77A H77A 119.4 . . ?
C78A C77A C76A 121.1(12) . . ?
C78A C77A H77A 119.4 . . ?
C73A C78A H78A 120.0 . . ?
C77A C78A C73A 120.0(13) . . ?
C77A C78A H78A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P7 C85 C90 18.3(8) . . . . ?
Ru1 P7 C85 C86 -168.5(6) . . . . ?
Ru1 P7 C79 C80 -80.0(7) . . . . ?
Ru1 P7 C79 C84 99.6(8) . . . . ?
Ru1 P7 C91 C92 -52.8(6) . . . . ?
Ru1 P8 C99 C100 -153.0(6) . . . . ?
Ru1 P8 C99 C104 33.4(9) . . . . ?
Ru1 P8 C93 C98 81.3(8) . . . . ?
Ru1 P8 C93 C94 -95.8(7) . . . . ?
Ru1 P8 C92 C91 -17.1(6) . . . . ?
Ru1 P6 C73 C78 -98(10) . . . . ?
Ru1 P6 C73 C74 61(12) . . . . ?
Ru1 P6 C67 C68 33.1(19) . . . . ?
Ru1 P6 C67 C72 -147.2(12) . . . . ?
Ru1 P6 C66 C65 -21.2(14) . . . . ?
Ru1 P6 C66A C65A 57.7(18) . . . . ?
Ru1 P6 C67A C68A 52(3) . . . . ?
Ru1 P6 C67A C72A -144.8(19) . . . . ?
Ru1 P6 C73A C74A 74(4) . . . . ?
Ru1 P6 C73A C78A -110(4) . . . . ?
Ru1 P5 C59 C60 161.2(9) . . . . ?
Ru1 P5 C59 C64 -17.2(11) . . . . ?
Ru1 P5 C53 C54 -57.0(15) . . . . ?
Ru1 P5 C53 C58 126.9(14) . . . . ?
Ru1 P5 C59A C64A 4.5(13) . . . . ?
Ru1 P5 C59A C60A -170.9(11) . . . . ?
Ru1 P5 C65A C66A 32.8(15) . . . . ?
Ru2 P1 C7 C8 113.5(8) . . . . ?
Ru2 P1 C7 C12 -64.7(8) . . . . ?
Ru2 P1 C1 C6 170.0(6) . . . . ?
Ru2 P1 C1 C2 -7.2(9) . . . . ?
Ru2 P1 C13 C14 -23.9(7) . . . . ?
Ru2 P4 C41 C46 -35.4(9) . . . . ?
Ru2 P4 C41 C42 148.4(7) . . . . ?
Ru2 P4 C40 C39 14.6(7) . . . . ?
Ru2 P4 C47 C52 106.3(7) . . . . ?
Ru2 P4 C47 C48 -73.9(8) . . . . ?
Ru2 P2 C15 C16 100.8(7) . . . . ?
Ru2 P2 C15 C20 -78.6(8) . . . . ?
Ru2 P2 C21 C22 129.1(7) . . . . ?
Ru2 P2 C21 C26 -53.0(8) . . . . ?
Ru2 P2 C14 C13 -51.3(6) . . . . ?
Ru2 P3 C27 C32 169.1(7) . . . . ?
Ru2 P3 C27 C28 -21.6(9) . . . . ?
Ru2 P3 C33 C38 74.3(8) . . . . ?
Ru2 P3 C33 C34 -104.8(8) . . . . ?
Ru2 P3 C39 C40 54.2(6) . . . . ?
P7 C85 C90 C89 173.1(8) . . . . ?
P7 C85 C86 C87 -172.2(7) . . . . ?
P7 C79 C80 C81 -179.3(7) . . . . ?
P7 C79 C84 C83 179.7(9) . . . . ?
P7 C91 C92 P8 44.4(7) . . . . ?
S1 C110 C109 C108 0.0(11) . . . . ?
P1 C7 C8 C9 -179.8(8) . . . . ?
P1 C7 C12 C11 179.2(8) . . . . ?
P1 C1 C6 C5 -178.1(8) . . . . ?
P1 C1 C2 C3 177.4(7) . . . . ?
P8 C99 C100 C101 -171.7(8) . . . . ?
P8 C99 C104 C103 172.1(9) . . . . ?
P8 C93 C94 C95 175.3(7) . . . . ?
P4 C41 C46 C45 -175.7(7) . . . . ?
P4 C41 C42 C43 176.7(9) . . . . ?
P4 C40 C39 P3 -43.2(8) . . . . ?
P4 C47 C48 C49 176.8(8) . . . . ?
P2 C15 C16 C17 -176.6(7) . . . . ?
P2 C15 C20 C19 176.9(8) . . . . ?
P2 C21 C22 C23 179.8(8) . . . . ?
P2 C21 C26 C25 -178.8(7) . . . . ?
P2 C14 C13 P1 48.4(8) . . . . ?
P6 C73 C74 C75 179(8) . . . . ?
P6 C67 C68 C69 179.6(18) . . . . ?
P6 C67 C72 C71 179.0(16) . . . . ?
P6 C66 C65 P5 50.5(14) . . . . ?
P6 C66A C65A P5 -57.2(18) . . . . ?
P6 C67A C68A C69A 164(3) . . . . ?
P6 C67A C72A C71A -163(2) . . . . ?
P6 C73A C74A C75A -176(2) . . . . ?
P6 C73A C78A C77A 175(3) . . . . ?
P3 C27 C32 C31 170.7(7) . . . . ?
P3 C27 C28 C29 -169.1(8) . . . . ?
P3 C33 C38 C37 177.3(7) . . . . ?
P3 C33 C34 C35 -175.6(8) . . . . ?
P5 C59 C60 C61 -178.5(11) . . . . ?
P5 C59 C64 C63 178.4(12) . . . . ?
P5 C53 C54 C55 -177.0(16) . . . . ?
P5 C53 C58 C57 176.9(13) . . . . ?
P5 C53A C54A C55A -178(2) . . . . ?
P5 C53A C58A C57A 172(3) . . . . ?
P5 C59A C60A C61A 175.4(14) . . . . ?
C15 P2 C21 C22 -93.1(8) . . . . ?
C15 P2 C21 C26 84.8(8) . . . . ?
C15 P2 C14 C13 179.8(6) . . . . ?
C15 C16 C17 C18 -1.5(15) . . . . ?
C15 C20 C19 C18 0.8(15) . . . . ?
C85 P7 C79 C80 140.5(7) . . . . ?
C85 P7 C79 C84 -39.9(9) . . . . ?
C85 P7 C91 C92 73.2(6) . . . . ?
C85 C90 C89 C88 -0.3(17) . . . . ?
C27 P3 C33 C38 -145.0(7) . . . . ?
C27 P3 C33 C34 35.9(9) . . . . ?
C27 P3 C39 C40 -71.3(7) . . . . ?
C27 C32 C31 C30 -2.6(15) . . . . ?
C27 C28 C29 C30 -1.7(15) . . . . ?
C110 S1 C107 C108 1.1(7) . . . . ?
C110 S1 C107 C106 179.8(7) . . . . ?
C110 C109 C108 C107 0.9(13) . . . . ?
C99 P8 C93 C98 -143.4(8) . . . . ?
C99 P8 C93 C94 39.5(8) . . . . ?
C99 P8 C92 C91 -148.4(6) . . . . ?
C99 C100 C101 C102 -1.7(15) . . . . ?
C99 C104 C103 C102 1.1(17) . . . . ?
C114 C115 C119 C118 -177.2(10) . . . . ?
C114 C115 C116 C117 176.9(11) . . . . ?
C59 P5 C53 C54 92.0(14) . . . . ?
C59 P5 C53 C58 -84.2(16) . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C59 C64 C63 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C59 0.0 . . . . ?
C64 C59 C60 C61 0.0 . . . . ?
C79 P7 C85 C90 158.2(7) . . . . ?
C79 P7 C85 C86 -28.6(8) . . . . ?
C79 P7 C91 C92 178.5(6) . . . . ?
C79 C80 C81 C82 -1.0(14) . . . . ?
C79 C84 C83 C82 0.2(18) . . . . ?
C98 C93 C94 C95 -2.0(13) . . . . ?
C80 C79 C84 C83 -0.7(15) . . . . ?
C80 C81 C82 C83 0.4(15) . . . . ?
C21 P2 C15 C16 -34.9(8) . . . . ?
C21 P2 C15 C20 145.7(8) . . . . ?
C21 P2 C14 C13 74.3(7) . . . . ?
C93 P8 C99 C100 74.4(8) . . . . ?
C93 P8 C99 C104 -99.3(8) . . . . ?
C93 P8 C92 C91 110.3(6) . . . . ?
C93 C98 C97 C96 2.6(15) . . . . ?
C93 C94 C95 C96 1.9(14) . . . . ?
C109 C108 C107 S1 -1.3(10) . . . . ?
C109 C108 C107 C106 -179.8(9) . . . . ?
C7 P1 C1 C6 -54.2(8) . . . . ?
C7 P1 C1 C2 128.6(8) . . . . ?
C7 P1 C13 C14 -151.1(6) . . . . ?
C7 C8 C9 C10 0.7(16) . . . . ?
C41 P4 C40 C39 145.2(7) . . . . ?
C41 P4 C47 C52 -30.0(8) . . . . ?
C41 P4 C47 C48 149.8(8) . . . . ?
C41 C46 C45 C44 -0.9(15) . . . . ?
C41 C42 C43 C44 -1.1(18) . . . . ?
C1 P1 C7 C8 -22.4(9) . . . . ?
C1 P1 C7 C12 159.4(8) . . . . ?
C1 P1 C13 C14 104.3(7) . . . . ?
C1 C6 C5 C4 2.0(16) . . . . ?
C1 C2 C3 C4 -0.7(15) . . . . ?
C107 S1 C110 C109 -0.6(7) . . . . ?
C107 S1 C110 C111 176.9(7) . . . . ?
C32 C27 C28 C29 0.7(14) . . . . ?
C32 C31 C30 C29 1.6(15) . . . . ?
C91 P7 C85 C90 -96.2(7) . . . . ?
C91 P7 C85 C86 77.0(8) . . . . ?
C91 P7 C79 C80 37.7(7) . . . . ?
C91 P7 C79 C84 -142.7(8) . . . . ?
C78 C73 C74 C75 -20(17) . . . . ?
C78 C77 C76 C75 -6(13) . . . . ?
C52 C51 C50 C49 -0.8(16) . . . . ?
C52 C47 C48 C49 -3.4(14) . . . . ?
C16 C15 C20 C19 -2.5(14) . . . . ?
C16 C17 C18 C19 -0.1(15) . . . . ?
C51 C52 C47 P4 -178.0(8) . . . . ?
C51 C52 C47 C48 2.2(14) . . . . ?
C73 P6 C67 C68 -100(5) . . . . ?
C73 P6 C67 C72 79(5) . . . . ?
C73 P6 C66 C65 112(3) . . . . ?
C73 C78 C77 C76 -5(14) . . . . ?
C73 C74 C75 C76 11(13) . . . . ?
C28 C27 C32 C31 1.5(14) . . . . ?
C28 C29 C30 C31 0.6(15) . . . . ?
C33 P3 C27 C32 28.0(9) . . . . ?
C33 P3 C27 C28 -162.7(7) . . . . ?
C33 P3 C39 C40 -177.8(6) . . . . ?
C33 C38 C37 C36 0.8(16) . . . . ?
C33 C34 C35 C36 -4.5(17) . . . . ?
C20 C15 C16 C17 2.8(13) . . . . ?
C74 C75 C76 C77 2(13) . . . . ?
C77 C78 C73 P6 178(8) . . . . ?
C77 C78 C73 C74 17(17) . . . . ?
C22 C21 C26 C25 -0.8(14) . . . . ?
C22 C23 C24 C25 2.3(17) . . . . ?
C90 C85 C86 C87 1.1(13) . . . . ?
C40 P4 C41 C46 -156.6(7) . . . . ?
C40 P4 C41 C42 27.2(9) . . . . ?
C40 P4 C47 C52 -133.7(7) . . . . ?
C40 P4 C47 C48 46.1(9) . . . . ?
C111 C110 C109 C108 -177.3(9) . . . . ?
C47 P4 C41 C46 98.8(8) . . . . ?
C47 P4 C41 C42 -77.3(8) . . . . ?
C47 P4 C40 C39 -112.2(7) . . . . ?
C47 C52 C51 C50 -0.1(15) . . . . ?
C87 C88 C89 C90 0.3(17) . . . . ?
C38 C33 C34 C35 5.3(14) . . . . ?
C38 C37 C36 C35 0.2(17) . . . . ?
C97 C98 C93 P8 -177.4(7) . . . . ?
C97 C98 C93 C94 -0.2(13) . . . . ?
C97 C96 C95 C94 0.4(16) . . . . ?
C67 P6 C73 C78 34(12) . . . . ?
C67 P6 C73 C74 -166(11) . . . . ?
C67 P6 C66 C65 -150.6(13) . . . . ?
C67 C68 C69 C70 2(3) . . . . ?
C67 C72 C71 C70 1(3) . . . . ?
C46 C41 C42 C43 0.4(15) . . . . ?
C14 P2 C15 C16 -142.2(8) . . . . ?
C14 P2 C15 C20 38.4(8) . . . . ?
C14 P2 C21 C22 12.7(9) . . . . ?
C14 P2 C21 C26 -169.4(7) . . . . ?
C45 C44 C43 C42 0.8(18) . . . . ?
C26 C21 C22 C23 1.9(14) . . . . ?
C26 C25 C24 C23 -1.1(16) . . . . ?
C42 C41 C46 C45 0.6(14) . . . . ?
C84 C79 C80 C81 1.1(13) . . . . ?
C84 C83 C82 C81 0.0(18) . . . . ?
C100 C99 C104 C103 -1.7(15) . . . . ?
C100 C101 C102 C103 1.0(16) . . . . ?
C88 C87 C86 C85 -1.1(15) . . . . ?
C123 C122 C126 C125 0(2) . . . . ?
C123 C124 N2 C125 -1(2) . . . . ?
C17 C18 C19 C20 0.5(15) . . . . ?
C6 C1 C2 C3 0.1(14) . . . . ?
C6 C5 C4 C3 -2.6(17) . . . . ?
C50 C49 C48 C47 2.5(16) . . . . ?
C68 C67 C72 C71 -1(3) . . . . ?
C68 C69 C70 C71 -3(3) . . . . ?
C86 C85 C90 C89 -0.4(14) . . . . ?
C86 C87 C88 C89 0.4(16) . . . . ?
C115 C119 C118 N1 0.6(17) . . . . ?
C115 C116 C117 N1 0(2) . . . . ?
C95 C96 C97 C98 -2.7(16) . . . . ?
C39 P3 C27 C32 -76.7(9) . . . . ?
C39 P3 C27 C28 92.6(8) . . . . ?
C39 P3 C33 C38 -42.8(8) . . . . ?
C39 P3 C33 C34 138.0(8) . . . . ?
C11 C10 C9 C8 1.0(17) . . . . ?
C92 P8 C99 C100 -30.8(8) . . . . ?
C92 P8 C99 C104 155.5(8) . . . . ?
C92 P8 C93 C98 -40.0(8) . . . . ?
C92 P8 C93 C94 142.9(7) . . . . ?
C101 C102 C103 C104 -0.7(17) . . . . ?
C104 C99 C100 C101 2.0(14) . . . . ?
C8 C7 C12 C11 0.8(15) . . . . ?
C24 C23 C22 C21 -2.7(16) . . . . ?
C24 C25 C26 C21 0.4(15) . . . . ?
C121 C122 C126 C125 -179.4(13) . . . . ?
C34 C33 C38 C37 -3.6(14) . . . . ?
C34 C35 C36 C37 1.6(18) . . . . ?
C2 C1 C6 C5 -0.8(14) . . . . ?
C2 C3 C4 C5 2.0(16) . . . . ?
C12 C7 C8 C9 -1.6(15) . . . . ?
C12 C11 C10 C9 -1.7(18) . . . . ?
C48 C49 C50 C51 -0.4(16) . . . . ?
C10 C11 C12 C7 0.8(17) . . . . ?
C72 C67 C68 C69 0(3) . . . . ?
C72 C71 C70 C69 1(3) . . . . ?
C122 C123 C124 N2 3.7(18) . . . . ?
C122 C126 C125 N2 2(3) . . . . ?
C55 C56 C57 C58 -1(3) . . . . ?
C124 C123 C122 C121 176.6(10) . . . . ?
C124 C123 C122 C126 -2.8(16) . . . . ?
C124 N2 C125 C126 -2(3) . . . . ?
C119 C115 C116 C117 -1.3(17) . . . . ?
C119 C118 N1 C117 -1.9(19) . . . . ?
C13 P1 C7 C8 -127.2(9) . . . . ?
C13 P1 C7 C12 54.5(8) . . . . ?
C13 P1 C1 C6 49.6(8) . . . . ?
C13 P1 C1 C2 -127.7(8) . . . . ?
C132 C131 C130 C129 -1(2) . . . . ?
C43 C44 C45 C46 0.2(16) . . . . ?
C118 N1 C117 C116 2(2) . . . . ?
C137 C138 C133 C134 0(3) . . . . ?
C116 C115 C119 C118 1.0(15) . . . . ?
C56 C55 C54 C53 0(3) . . . . ?
C56 C57 C58 C53 0(3) . . . . ?
C134 C135 C136 C137 0(2) . . . . ?
C66 P6 C73 C78 135(11) . . . . ?
C66 P6 C73 C74 -65(12) . . . . ?
C66 P6 C67 C68 155.0(16) . . . . ?
C66 P6 C67 C72 -25.3(16) . . . . ?
C53 P5 C59 C60 11.5(13) . . . . ?
C53 P5 C59 C64 -166.9(10) . . . . ?
C131 C132 C127 C128 -1(2) . . . . ?
C135 C134 C133 C138 -2(3) . . . . ?
C129 C128 C127 C132 -5(2) . . . . ?
C130 C129 C128 C127 7(2) . . . . ?
C54 C55 C56 C57 1(3) . . . . ?
C54 C53 C58 C57 1(3) . . . . ?
C136 C137 C138 C133 2(2) . . . . ?
C65 P5 C59 C60 -91.7(11) . . . . ?
C65 P5 C59 C64 89.9(10) . . . . ?
C65 P5 C53 C54 -168.0(13) . . . . ?
C65 P5 C53 C58 15.8(17) . . . . ?
C128 C129 C130 C131 -4(2) . . . . ?
C138 C137 C136 C135 -2(2) . . . . ?
C127 C132 C131 C130 3(2) . . . . ?
C133 C134 C135 C136 2(3) . . . . ?
C58 C53 C54 C55 -1(3) . . . . ?
C140 C139 C144 C143 0.0 . . . . ?
C139 C140 C141 C142 0.0 . . . . ?
C139 C144 C143 C142 0.0 . . . . ?
C144 C143 C142 C141 0.0 . . . . ?
C143 C142 C141 C140 0.0 . . . . ?
C141 C140 C139 C144 0.0 . . . . ?
C53A P5 C59A C64A -121.7(13) . . . . ?
C53A P5 C59A C60A 62.9(16) . . . . ?
C53A P5 C65A C66A 154.9(14) . . . . ?
C53A C54A C55A C56A 4(4) . . . . ?
C54A C53A C58A C57A -9(5) . . . . ?
C54A C55A C56A C57A -5(4) . . . . ?
C55A C56A C57A C58A -1(5) . . . . ?
C56A C57A C58A C53A 8(6) . . . . ?
C58A C53A C54A C55A 3(4) . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C61A C60A C59A 0.0 . . . . ?
C62A C63A C64A C59A 0.0 . . . . ?
C63A C64A C59A P5 -175.4(14) . . . . ?
C63A C64A C59A C60A 0.0 . . . . ?
C64A C59A C60A C61A 0.0 . . . . ?
C59A P5 C65A C66A -110.0(14) . . . . ?
C60A C61A C62A C63A 0.0 . . . . ?
C66A P6 C67A C68A 164(2) . . . . ?
C66A P6 C67A C72A -33(2) . . . . ?
C66A P6 C73A C74A -36(4) . . . . ?
C66A P6 C73A C78A 140(4) . . . . ?
C65A P5 C59A C64A 142.7(12) . . . . ?
C65A P5 C59A C60A -32.7(16) . . . . ?
C67A P6 C66A C65A -67(2) . . . . ?
C67A P6 C73A C74A -143(4) . . . . ?
C67A P6 C73A C78A 33(4) . . . . ?
C67A C68A C69A C70A -1(5) . . . . ?
C68A C67A C72A C71A -1(4) . . . . ?
C68A C69A C70A C71A -1(5) . . . . ?
C69A C70A C71A C72A 1(5) . . . . ?
C70A C71A C72A C67A -1(4) . . . . ?
C72A C67A C68A C69A 1(5) . . . . ?
C73A P6 C66A C65A -177(2) . . . . ?
C73A P6 C67A C68A -92(3) . . . . ?
C73A P6 C67A C72A 71(3) . . . . ?
C73A C74A C75A C76A -2(4) . . . . ?
C74A C73A C78A C77A -9(6) . . . . ?
C74A C75A C76A C77A -2(4) . . . . ?
C75A C76A C77A C78A 1(4) . . . . ?
C76A C77A C78A C73A 5(5) . . . . ?
C78A C73A C74A C75A 8(6) . . . . ?

####################################################################### 
# 
# 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_SX17080R
_database_code_depnum_ccdc_archive 'CCDC 2039832'
loop_
_audit_author_name
_audit_author_address
'Yuya Tanaka'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C198 H178 P12 Ru3 S2 Si2'
_chemical_formula_moiety         'C198 H178 P12 Ru3 S2 Si2'
_chemical_formula_weight         3352.56
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.3659(3)
_cell_length_b                   17.9279(5)
_cell_length_c                   20.5933(5)
_cell_angle_alpha                108.974(2)
_cell_angle_beta                 100.290(2)
_cell_angle_gamma                100.600(2)
_cell_volume                     4101.7(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    14929
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      73.79
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.041
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1738.00
_exptl_absorpt_coefficient_mu    4.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.31a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_T_max  0.845

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_device_type  'Rigaku XtaLAB PRO'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            56464
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_theta_max         74.771
_diffrn_reflns_theta_min         2.347
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             16862
_reflns_number_gt                11866
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0890
_refine_ls_wR_factor_ref         0.2693
_refine_ls_wR_factor_gt          0.2561
_refine_ls_number_restraints     42
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         16862
_refine_ls_number_parameters     1001
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1022P)²+33.9019P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.91
_refine_diff_density_min         -1.06
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C C 0.0180 0.0090 'International Tables Vol.C Table 6.1.1.4.'
'International Tables Vol.C Table 4.2.6.8.'
H H 0.0000 0.0000 'International Tables Vol.C Table 6.1.1.4.'
'International Tables Vol.C Table 4.2.6.8.'
P P 0.2950 0.4340 'International Tables Vol.C Table 6.1.1.4.'
'International Tables Vol.C Table 4.2.6.8.'
Ru Ru 0.0550 3.2960 'International Tables Vol.C Table 6.1.1.4.'
'International Tables Vol.C Table 4.2.6.8.'
S S 0.3330 0.5570 'International Tables Vol.C Table 6.1.1.4.'
'International Tables Vol.C Table 4.2.6.8.'
Si Si 0.2540 0.3300 'International Tables Vol.C Table 6.1.1.4.'
'International Tables Vol.C Table 4.2.6.8.'

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Ru2 Ru 0.500000 1.000000 1.000000 0.0357(2) Uani 1 2 d S . P . .
Ru1 Ru 0.43771(5) 0.70316(4) 0.39867(3) 0.03943(18) Uani 1 1 d . . . . .
P5 P 0.42731(18) 0.85769(13) 0.95707(11) 0.0392(4) Uani 1 1 d . . . . .
P6 P 0.67376(18) 0.96555(13) 1.02611(11) 0.0394(5) Uani 1 1 d . . . . .
P4 P 0.58688(18) 0.79971(14) 0.38937(11) 0.0417(5) Uani 1 1 d . . . . .
P2 P 0.28345(18) 0.60208(14) 0.39867(11) 0.0422(5) Uani 1 1 d . . . . .
S1 S 0.47645(19) 0.84414(14) 0.70521(11) 0.0472(5) Uani 1 1 d . . . . .
P3 P 0.54249(19) 0.60620(14) 0.40591(11) 0.0430(5) Uani 1 1 d . . . . .
P1 P 0.33650(18) 0.80390(14) 0.40208(11) 0.0415(5) Uani 1 1 d . . . . .
Si1 Si 0.2037(7) 0.4243(3) 0.0105(2) 0.071(2) Uani 0.645(12) 1 d . U P A 1
C90 C 0.5278(7) 0.9784(5) 0.8996(4) 0.0381(17) Uani 1 1 d . . . . .
C82 C 0.3893(7) 0.6469(5) 0.2908(4) 0.0361(16) Uani 1 1 d . . . . .
C47 C 0.0249(8) 0.5120(6) 0.2141(5) 0.053(2) Uani 1 1 d . . . . .
H47 H 0.015867 0.483565 0.164871 0.064 Uiso 1 1 calc R U . . .
C7 C 0.6615(7) 0.7711(5) 0.3192(4) 0.0430(18) Uani 1 1 d . . . . .
C39 C 0.2364(7) 0.6039(6) 0.4802(5) 0.048(2) Uani 1 1 d . . . . .
C19 C 0.2312(7) 0.8009(5) 0.3242(4) 0.0434(19) Uani 1 1 d . . . . .
C53 C 0.3021(8) 0.8042(5) 0.8811(5) 0.0450(19) Uani 1 1 d . . . . .
C71 C 0.7403(7) 0.9720(6) 1.1164(4) 0.0448(19) Uani 1 1 d . . . . .
C59 C 0.3949(7) 0.8082(5) 1.0189(4) 0.0433(18) Uani 1 1 d . . . . .
C84 C 0.5145(7) 0.8033(6) 0.5707(4) 0.0443(19) Uani 1 1 d . . . . .
C85 C 0.5473(8) 0.8594(6) 0.6423(4) 0.047(2) Uani 1 1 d . . . . .
C1 C 0.7089(8) 0.8650(6) 0.4650(5) 0.049(2) Uani 1 1 d . . . . .
C83 C 0.4871(7) 0.7625(5) 0.5081(4) 0.0390(17) Uani 1 1 d . . . . .
C89 C 0.5416(7) 0.9603(5) 0.8412(5) 0.0423(18) Uani 1 1 d . . . . .
C88 C 0.5571(7) 0.9365(5) 0.7717(4) 0.0429(19) Uani 1 1 d . . . . .
C46 C 0.1305(8) 0.5292(6) 0.2632(5) 0.048(2) Uani 1 1 d . . . . .
H46 H 0.192295 0.511638 0.247230 0.057 Uiso 1 1 calc R U . . .
C13 C 0.2584(8) 0.8347(6) 0.4706(5) 0.048(2) Uani 1 1 d . . . . .
C12 C 0.6081(8) 0.7532(5) 0.2487(4) 0.0462(19) Uani 1 1 d . . . . .
H12 H 0.531802 0.756610 0.236831 0.055 Uiso 1 1 calc R U . . .
C65 C 0.7909(7) 1.0134(5) 0.9969(4) 0.0435(19) Uani 1 1 d . . . . .
C2 C 0.7740(8) 0.9360(6) 0.4624(5) 0.054(2) Uani 1 1 d . . . . .
H2 H 0.752497 0.951129 0.422828 0.065 Uiso 1 1 calc R U . . .
C9 C 0.8295(8) 0.7426(6) 0.2823(5) 0.053(2) Uani 1 1 d . . . . .
H9 H 0.905735 0.738820 0.293663 0.064 Uiso 1 1 calc R U . . .
C45 C 0.1435(7) 0.5718(5) 0.3346(5) 0.0441(19) Uani 1 1 d . . . . .
C22 C 0.0699(8) 0.7978(6) 0.2099(5) 0.053(2) Uani 1 1 d . . . . .
H22 H 0.014950 0.796713 0.170721 0.064 Uiso 1 1 calc R U . . .
C54 C 0.2816(7) 0.8352(6) 0.8272(4) 0.0458(19) Uani 1 1 d . . . . .
H54 H 0.334018 0.882216 0.828978 0.055 Uiso 1 1 calc R U . . .
C26 C 0.4439(8) 0.8979(6) 0.4196(5) 0.048(2) Uani 1 1 d . . . . .
H26A H 0.407010 0.939647 0.411340 0.058 Uiso 1 1 calc R U . . .
H26B H 0.489812 0.919858 0.469568 0.058 Uiso 1 1 calc R U . . .
C76 C 0.6672(8) 0.9443(6) 1.1532(4) 0.046(2) Uani 1 1 d . . . . .
H76 H 0.587408 0.927596 1.132699 0.056 Uiso 1 1 calc R U . . .
C70 C 0.8638(7) 1.0884(6) 1.0377(5) 0.048(2) Uani 1 1 d . . . . .
H70 H 0.859827 1.115016 1.084977 0.057 Uiso 1 1 calc R U . . .
C61 C 0.3962(8) 0.7003(6) 1.0663(5) 0.055(2) Uani 1 1 d . . . . .
H61 H 0.418897 0.652747 1.067342 0.066 Uiso 1 1 calc R U . . .
C34 C 0.5909(8) 0.5627(6) 0.2713(4) 0.046(2) Uani 1 1 d . . . . .
H34 H 0.572169 0.611335 0.269949 0.056 Uiso 1 1 calc R U . . .
C38 C 0.6213(8) 0.4723(6) 0.3321(5) 0.053(2) Uani 1 1 d . . . . .
H38 H 0.623465 0.458380 0.372965 0.063 Uiso 1 1 calc R U . . .
C18 C 0.1409(8) 0.8053(6) 0.4538(5) 0.055(2) Uani 1 1 d . . . . .
H18 H 0.100481 0.772986 0.405929 0.065 Uiso 1 1 calc R U . . .
C33 C 0.5885(7) 0.5424(6) 0.3308(5) 0.0456(19) Uani 1 1 d . . . . .
C14 C 0.3170(9) 0.8833(6) 0.5408(5) 0.053(2) Uani 1 1 d . . . . .
H14 H 0.396983 0.905631 0.552998 0.063 Uiso 1 1 calc R U . . .
C8 C 0.7738(8) 0.7658(6) 0.3351(5) 0.050(2) Uani 1 1 d . . . . .
H8 H 0.812534 0.778347 0.383101 0.060 Uiso 1 1 calc R U . . .
C15 C 0.2570(10) 0.8989(6) 0.5931(5) 0.057(2) Uani 1 1 d . . . . .
H15 H 0.296451 0.931207 0.641116 0.069 Uiso 1 1 calc R U . . .
C77 C 0.5386(8) 0.8143(5) 0.9226(5) 0.0456(19) Uani 1 1 d . . . . .
H77A H 0.518315 0.754480 0.910620 0.055 Uiso 1 1 calc R U . . .
H77B H 0.545326 0.824644 0.878961 0.055 Uiso 1 1 calc R U . . .
C23 C 0.1184(8) 0.8693(6) 0.2677(5) 0.054(2) Uani 1 1 d . . . . .
H23 H 0.096387 0.917554 0.268280 0.065 Uiso 1 1 calc R U . . .
C81 C 0.3589(7) 0.6070(6) 0.2275(5) 0.046(2) Uani 1 1 d . . . . .
C27 C 0.6714(8) 0.6366(6) 0.4789(5) 0.051(2) Uani 1 1 d . . . . .
C48 C -0.0632(9) 0.5360(6) 0.2373(6) 0.058(2) Uani 1 1 d . . . . .
H48 H -0.133585 0.525176 0.204072 0.070 Uiso 1 1 calc R U . . .
C66 C 0.7958(8) 0.9760(6) 0.9268(5) 0.048(2) Uani 1 1 d . . . . .
H66 H 0.745055 0.924475 0.897212 0.057 Uiso 1 1 calc R U . . .
C87 C 0.6348(8) 0.9760(6) 0.7444(5) 0.051(2) Uani 1 1 d . . . . .
H87 H 0.687265 1.027617 0.771601 0.061 Uiso 1 1 calc R U . . .
C58 C 0.2259(8) 0.7330(6) 0.8753(5) 0.050(2) Uani 1 1 d . . . . .
H58 H 0.239489 0.710150 0.910678 0.060 Uiso 1 1 calc R U . . .
C20 C 0.1802(7) 0.7279(6) 0.2654(5) 0.0461(19) Uani 1 1 d . . . . .
H20 H 0.199960 0.678847 0.264467 0.055 Uiso 1 1 calc R U . . .
C55 C 0.1845(8) 0.7973(6) 0.7710(5) 0.053(2) Uani 1 1 d . . . . .
H55 H 0.170389 0.819532 0.735173 0.063 Uiso 1 1 calc R U . . .
C41 C 0.2114(8) 0.6796(7) 0.5933(5) 0.057(2) Uani 1 1 d . . . . .
H41 H 0.223602 0.730477 0.630882 0.068 Uiso 1 1 calc R U . . .
C56 C 0.1081(9) 0.7276(7) 0.7665(5) 0.060(2) Uani 1 1 d . . . . .
H56 H 0.041284 0.702489 0.728378 0.072 Uiso 1 1 calc R U . . .
C49 C -0.0520(8) 0.5758(7) 0.3080(6) 0.058(2) Uani 1 1 d . . . . .
H49 H -0.115804 0.589832 0.323743 0.070 Uiso 1 1 calc R U . . .
C28 C 0.6636(10) 0.6569(6) 0.5479(5) 0.059(2) Uani 1 1 d . . . . .
H28 H 0.591309 0.651835 0.558181 0.070 Uiso 1 1 calc R U . . .
C78 C 0.6513(7) 0.8537(5) 0.9790(5) 0.0441(19) Uani 1 1 d . . . . .
H78A H 0.714213 0.844520 0.956235 0.053 Uiso 1 1 calc R U . . .
H78B H 0.653698 0.826885 1.014146 0.053 Uiso 1 1 calc R U . . .
C50 C 0.0511(8) 0.5957(6) 0.3567(5) 0.049(2) Uani 1 1 d . . . . .
H50 H 0.059067 0.625746 0.405467 0.059 Uiso 1 1 calc R U . . .
C24 C 0.1989(8) 0.8718(6) 0.3251(5) 0.052(2) Uani 1 1 d . . . . .
H24 H 0.231962 0.921450 0.364808 0.062 Uiso 1 1 calc R U . . .
C69 C 0.9439(8) 1.1262(6) 1.0106(6) 0.055(2) Uani 1 1 d . . . . .
H69 H 0.995813 1.177342 1.039950 0.066 Uiso 1 1 calc R U . . .
C6 C 0.7444(8) 0.8428(6) 0.5222(5) 0.050(2) Uani 1 1 d . . . . .
H6 H 0.702868 0.793864 0.524373 0.060 Uiso 1 1 calc R U . . .
C86 C 0.6280(8) 0.9321(6) 0.6726(5) 0.053(2) Uani 1 1 d . . . . .
H86 H 0.676090 0.951767 0.647246 0.064 Uiso 1 1 calc R U . . .
C51 C 0.4477(8) 0.5269(6) 0.4220(5) 0.055(2) Uani 1 1 d . . . . .
H51A H 0.476224 0.477287 0.412007 0.066 Uiso 1 1 calc R U . . .
H51B H 0.444721 0.546295 0.472364 0.066 Uiso 1 1 calc R U . . .
C44 C 0.1791(8) 0.5337(6) 0.4845(5) 0.053(2) Uani 1 1 d . . . . .
H44 H 0.167800 0.482651 0.447288 0.064 Uiso 1 1 calc R U . . .
C64 C 0.3282(7) 0.8385(5) 1.0637(4) 0.0439(19) Uani 1 1 d . . . . .
H64 H 0.304834 0.886052 1.063338 0.053 Uiso 1 1 calc R U . . .
C72 C 0.8553(8) 0.9936(6) 1.1458(5) 0.053(2) Uani 1 1 d . . . . .
H72 H 0.906299 1.010286 1.120685 0.064 Uiso 1 1 calc R U . . .
C40 C 0.2533(8) 0.6779(7) 0.5350(5) 0.055(2) Uani 1 1 d . . . . .
H40 H 0.293391 0.727084 0.532670 0.066 Uiso 1 1 calc R U . . .
C75 C 0.7088(9) 0.9409(6) 1.2188(5) 0.055(2) Uani 1 1 d . . . . .
H75 H 0.658176 0.923351 1.243803 0.067 Uiso 1 1 calc R U . . .
C37 C 0.6505(8) 0.4235(6) 0.2751(5) 0.055(2) Uani 1 1 d . . . . .
H37 H 0.672799 0.376153 0.277159 0.065 Uiso 1 1 calc R U . . .
C57 C 0.1306(9) 0.6953(6) 0.8183(6) 0.058(2) Uani 1 1 d . . . . .
H57 H 0.080123 0.646475 0.814771 0.070 Uiso 1 1 calc R U . . .
C4 C 0.9024(8) 0.9622(6) 0.5743(5) 0.059(3) Uani 1 1 d . . . . .
H4 H 0.967331 0.995301 0.611938 0.070 Uiso 1 1 calc R U . . .
C21 C 0.1011(8) 0.7280(6) 0.2088(5) 0.051(2) Uani 1 1 d . . . . .
H21 H 0.067739 0.678925 0.168570 0.061 Uiso 1 1 calc R U . . .
C36 C 0.6484(9) 0.4411(6) 0.2156(5) 0.058(2) Uani 1 1 d . . . . .
H36 H 0.665590 0.405117 0.175733 0.069 Uiso 1 1 calc R U . . .
C25 C 0.5197(8) 0.8762(6) 0.3689(5) 0.048(2) Uani 1 1 d . . . . .
H25A H 0.578676 0.925562 0.375715 0.058 Uiso 1 1 calc R U . . .
H25B H 0.473564 0.853403 0.319024 0.058 Uiso 1 1 calc R U . . .
C35 C 0.6207(8) 0.5123(6) 0.2135(5) 0.048(2) Uani 1 1 d . . . . .
H35 H 0.622134 0.526538 0.172998 0.057 Uiso 1 1 calc R U . . .
C60 C 0.4304(8) 0.7373(6) 1.0216(5) 0.053(2) Uani 1 1 d . . . . .
H60 H 0.477502 0.715837 0.992539 0.063 Uiso 1 1 calc R U . . .
C42 C 0.1524(8) 0.6095(7) 0.5980(5) 0.055(2) Uani 1 1 d . . . . .
H42 H 0.122995 0.611436 0.637891 0.066 Uiso 1 1 calc R U . . .
C74 C 0.8257(10) 0.9634(7) 1.2477(5) 0.065(3) Uani 1 1 d . . . . .
H74 H 0.855288 0.959393 1.291879 0.078 Uiso 1 1 calc R U . . .
C63 C 0.2953(9) 0.8013(6) 1.1083(5) 0.054(2) Uani 1 1 d . . . . .
H63 H 0.249393 0.823159 1.138122 0.065 Uiso 1 1 calc R U . . .
Si1A Si 0.2959(13) 0.4434(6) 0.0040(4) 0.075(4) Uani 0.355(12) 1 d . U P A -2
C5 C 0.8401(8) 0.8917(6) 0.5761(5) 0.055(2) Uani 1 1 d . . . . .
H5 H 0.863023 0.875977 0.615240 0.066 Uiso 1 1 calc R U . . .
C43 C 0.1371(10) 0.5367(7) 0.5436(6) 0.064(3) Uani 1 1 d . . . . .
H43 H 0.097286 0.487552 0.546189 0.076 Uiso 1 1 calc R U . . .
C62 C 0.3283(9) 0.7323(6) 1.1103(5) 0.057(2) Uani 1 1 d . . . . .
H62 H 0.305134 0.706711 1.141145 0.068 Uiso 1 1 calc R U . . .
C95 C 0.6331(10) 0.7148(7) 0.7727(6) 0.063(3) Uani 1 1 d . . . . .
H95 H 0.557615 0.714253 0.752284 0.075 Uiso 1 1 calc R U . . .
C52 C 0.3291(8) 0.5071(6) 0.3736(5) 0.048(2) Uani 1 1 d . . . . .
H52A H 0.275979 0.463378 0.380319 0.057 Uiso 1 1 calc R U . . .
H52B H 0.331598 0.488690 0.323130 0.057 Uiso 1 1 calc R U . . .
C11 C 0.6628(9) 0.7306(6) 0.1953(5) 0.055(2) Uani 1 1 d . . . . .
H11 H 0.625232 0.718968 0.147282 0.066 Uiso 1 1 calc R U . . .
C67 C 0.8758(8) 1.0151(7) 0.9007(5) 0.055(2) Uani 1 1 d . . . . .
H67 H 0.880280 0.989146 0.853429 0.067 Uiso 1 1 calc R U . . .
C68 C 0.9477(8) 1.0896(7) 0.9417(6) 0.057(2) Uani 1 1 d . . . . .
H68 H 1.000235 1.116176 0.922598 0.068 Uiso 1 1 calc R U . . .
C32 C 0.7782(8) 0.6439(7) 0.4656(6) 0.059(2) Uani 1 1 d . . . . .
H32 H 0.784292 0.629151 0.417987 0.070 Uiso 1 1 calc R U . . .
C17 C 0.0816(9) 0.8224(7) 0.5056(6) 0.064(3) Uani 1 1 d . . . . .
H17 H 0.001059 0.802930 0.492868 0.076 Uiso 1 1 calc R U . . .
C16 C 0.1384(11) 0.8670(8) 0.5747(6) 0.071(3) Uani 1 1 d . . . . .
H16 H 0.097876 0.876445 0.610450 0.086 Uiso 1 1 calc R U . . .
C10 C 0.7731(10) 0.7252(6) 0.2133(6) 0.064(3) Uani 1 1 d . . . . .
H10 H 0.811232 0.709072 0.176950 0.077 Uiso 1 1 calc R U . . .
C73 C 0.8986(9) 0.9914(7) 1.2130(6) 0.061(3) Uani 1 1 d . . . . .
H73 H 0.978250 1.009333 1.234248 0.074 Uiso 1 1 calc R U . . .
C29 C 0.7642(11) 0.6854(6) 0.6036(5) 0.064(3) Uani 1 1 d . . . . .
H29 H 0.758927 0.699051 0.651301 0.077 Uiso 1 1 calc R U . . .
C80 C 0.3189(9) 0.5545(6) 0.1574(5) 0.054(2) Uani 1 1 d . . . . .
C31 C 0.8759(10) 0.6724(7) 0.5207(6) 0.068(3) Uani 1 1 d . . . . .
H31 H 0.948567 0.677303 0.510917 0.081 Uiso 1 1 calc R U . . .
C97 C 0.7601(10) 0.6522(7) 0.8233(6) 0.067(3) Uani 1 1 d . . . . .
H97 H 0.774027 0.609373 0.838441 0.081 Uiso 1 1 calc R U . . .
C3 C 0.8698(9) 0.9847(7) 0.5169(6) 0.061(3) Uani 1 1 d . . . . .
H3 H 0.912771 1.033246 0.514897 0.073 Uiso 1 1 calc R U . . .
C30 C 0.8674(11) 0.6936(7) 0.5900(6) 0.072(3) Uani 1 1 d . . . . .
H30 H 0.934256 0.714023 0.628042 0.086 Uiso 1 1 calc R U . . .
C99 C 0.8272(10) 0.7770(8) 0.8056(7) 0.074(3) Uani 1 1 d . . . . .
H99 H 0.888651 0.819473 0.808496 0.089 Uiso 1 1 calc R U . . .
C96 C 0.6519(9) 0.6523(7) 0.7955(6) 0.065(3) Uani 1 1 d . . . . .
H96 H 0.589578 0.609818 0.791599 0.078 Uiso 1 1 calc R U . . .
C98 C 0.8501(11) 0.7151(8) 0.8293(7) 0.075(3) Uani 1 1 d . . . . .
H98 H 0.926184 0.716332 0.849292 0.091 Uiso 1 1 calc R U . . .
C94 C 0.7220(10) 0.7772(7) 0.7793(6) 0.064(3) Uani 1 1 d . . . . .
H94 H 0.707858 0.820649 0.765078 0.077 Uiso 1 1 calc R U . . .
C79 C 0.2836(13) 0.5073(8) 0.0976(6) 0.079(4) Uani 1 1 d . . . . .
C91 C 0.2002(15) 0.4718(9) -0.0585(6) 0.101(5) Uani 1 1 d . U . . .
H91D H 0.148881 0.507802 -0.052623 0.152 Uiso 0.645(12) 1 calc R U P A 1
H91E H 0.172857 0.428751 -0.105942 0.152 Uiso 0.645(12) 1 calc R U P A 1
H91F H 0.276969 0.503673 -0.052959 0.152 Uiso 0.645(12) 1 calc R U P A 1
H91A H 0.129129 0.474299 -0.044111 0.152 Uiso 0.355(12) 1 calc R U P A -2
H91B H 0.183407 0.430830 -0.106566 0.152 Uiso 0.355(12) 1 calc R U P A -2
H91C H 0.237237 0.525354 -0.057931 0.152 Uiso 0.355(12) 1 calc R U P A -2
C93 C 0.2710(17) 0.3410(9) -0.0040(7) 0.108(5) Uani 1 1 d . U . . .
H93D H 0.351125 0.361225 -0.002247 0.161 Uiso 0.645(12) 1 calc R U P A 1
H93E H 0.266269 0.318348 0.033085 0.161 Uiso 0.645(12) 1 calc R U P A 1
H93F H 0.232212 0.298395 -0.050622 0.161 Uiso 0.645(12) 1 calc R U P A 1
H93A H 0.197637 0.323969 0.005771 0.161 Uiso 0.355(12) 1 calc R U P A -2
H93B H 0.269711 0.306807 -0.052291 0.161 Uiso 0.355(12) 1 calc R U P A -2
H93C H 0.331823 0.335064 0.030158 0.161 Uiso 0.355(12) 1 calc R U P A -2
C92 C 0.0558(19) 0.3772(15) 0.0058(11) 0.100(8) Uani 0.645(12) 1 d . U P A 1
H92A H 0.054783 0.354717 0.043202 0.150 Uiso 0.645(12) 1 calc R U P A 1
H92B H 0.021226 0.333284 -0.040738 0.150 Uiso 0.645(12) 1 calc R U P A 1
H92C H 0.012537 0.418581 0.012374 0.150 Uiso 0.645(12) 1 calc R U P A 1
C92A C 0.432(4) 0.465(3) -0.015(2) 0.107(14) Uani 0.355(12) 1 d . U P A -2
H92D H 0.459771 0.524102 -0.003534 0.160 Uiso 0.355(12) 1 calc R U P A -2
H92E H 0.424726 0.436050 -0.065926 0.160 Uiso 0.355(12) 1 calc R U P A -2
H92F H 0.487053 0.447312 0.013046 0.160 Uiso 0.355(12) 1 calc R U P A -2


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.31a (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.31a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31a (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 5.0rc6 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 5.0rc6'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Ru2 C90 2.079(7) . ?
Ru2 C90 2.079(7) 2_677 ?
Ru2 P5 2.346(2) . ?
Ru2 P5 2.346(2) 2_677 ?
Ru2 P6 2.362(2) . ?
Ru2 P6 2.362(2) 2_677 ?
Ru1 C82 2.039(7) . ?
Ru1 C83 2.073(7) . ?
Ru1 P4 2.367(2) . ?
Ru1 P1 2.369(2) . ?
Ru1 P3 2.377(2) . ?
Ru1 P2 2.377(2) . ?
P5 C59 1.832(9) . ?
P5 C53 1.837(10) . ?
P5 C77 1.840(8) . ?
P6 C65 1.839(9) . ?
P6 C71 1.851(9) . ?
P6 C78 1.864(9) . ?
P4 C7 1.836(8) . ?
P4 C1 1.844(10) . ?
P4 C25 1.849(9) . ?
P2 C52 1.836(9) . ?
P2 C45 1.845(9) . ?
P2 C39 1.865(9) . ?
S1 C88 1.744(9) . ?
S1 C85 1.751(9) . ?
P3 C51 1.828(10) . ?
P3 C27 1.841(10) . ?
P3 C33 1.851(9) . ?
P1 C26 1.828(10) . ?
P1 C13 1.845(9) . ?
P1 C19 1.856(8) . ?
Si1 C93 1.808(15) . ?
Si1 C92 1.84(2) . ?
Si1 C79 1.869(13) . ?
Si1 C91 1.878(14) . ?
C90 C89 1.193(11) . ?
C82 C81 1.213(12) . ?
C47 C48 1.350(14) . ?
C47 C46 1.415(13) . ?
C47 H47 0.9500 . ?
C7 C12 1.386(12) . ?
C7 C8 1.397(12) . ?
C39 C44 1.365(13) . ?
C39 C40 1.385(14) . ?
C19 C24 1.396(12) . ?
C19 C20 1.404(13) . ?
C53 C58 1.397(13) . ?
C53 C54 1.400(12) . ?
C71 C72 1.371(12) . ?
C71 C76 1.401(13) . ?
C59 C64 1.392(12) . ?
C59 C60 1.433(12) . ?
C84 C83 1.203(11) . ?
C84 C85 1.424(12) . ?
C85 C86 1.362(14) . ?
C1 C6 1.386(13) . ?
C1 C2 1.397(14) . ?
C89 C88 1.413(11) . ?
C88 C87 1.393(12) . ?
C46 C45 1.381(12) . ?
C46 H46 0.9500 . ?
C13 C18 1.389(13) . ?
C13 C14 1.396(13) . ?
C12 C11 1.382(12) . ?
C12 H12 0.9500 . ?
C65 C70 1.369(13) . ?
C65 C66 1.399(12) . ?
C2 C3 1.391(14) . ?
C2 H2 0.9500 . ?
C9 C10 1.371(14) . ?
C9 C8 1.382(12) . ?
C9 H9 0.9500 . ?
C45 C50 1.391(12) . ?
C22 C21 1.369(13) . ?
C22 C23 1.375(14) . ?
C22 H22 0.9500 . ?
C54 C55 1.391(13) . ?
C54 H54 0.9500 . ?
C26 C25 1.529(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C76 C75 1.383(12) . ?
C76 H76 0.9500 . ?
C70 C69 1.396(13) . ?
C70 H70 0.9500 . ?
C61 C60 1.379(13) . ?
C61 C62 1.402(14) . ?
C61 H61 0.9500 . ?
C34 C33 1.390(12) . ?
C34 C35 1.395(12) . ?
C34 H34 0.9500 . ?
C38 C37 1.370(13) . ?
C38 C33 1.398(12) . ?
C38 H38 0.9500 . ?
C18 C17 1.386(13) . ?
C18 H18 0.9500 . ?
C14 C15 1.397(13) . ?
C14 H14 0.9500 . ?
C8 H8 0.9500 . ?
C15 C16 1.405(16) . ?
C15 H15 0.9500 . ?
C77 C78 1.521(12) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C23 C24 1.385(13) . ?
C23 H23 0.9500 . ?
C81 C80 1.379(13) . ?
C27 C28 1.374(13) . ?
C27 C32 1.387(13) . ?
C48 C49 1.365(15) . ?
C48 H48 0.9500 . ?
C66 C67 1.391(13) . ?
C66 H66 0.9500 . ?
C87 C86 1.411(13) . ?
C87 H87 0.9500 . ?
C58 C57 1.385(13) . ?
C58 H58 0.9500 . ?
C20 C21 1.382(12) . ?
C20 H20 0.9500 . ?
C55 C56 1.387(15) . ?
C55 H55 0.9500 . ?
C41 C42 1.375(15) . ?
C41 C40 1.382(12) . ?
C41 H41 0.9500 . ?
C56 C57 1.381(14) . ?
C56 H56 0.9500 . ?
C49 C50 1.380(13) . ?
C49 H49 0.9500 . ?
C28 C29 1.413(14) . ?
C28 H28 0.9500 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C50 H50 0.9500 . ?
C24 H24 0.9500 . ?
C69 C68 1.369(14) . ?
C69 H69 0.9500 . ?
C6 C5 1.385(13) . ?
C6 H6 0.9500 . ?
C86 H86 0.9500 . ?
C51 C52 1.525(13) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C44 C43 1.395(13) . ?
C44 H44 0.9500 . ?
C64 C63 1.375(12) . ?
C64 H64 0.9500 . ?
C72 C73 1.408(13) . ?
C72 H72 0.9500 . ?
C40 H40 0.9500 . ?
C75 C74 1.388(15) . ?
C75 H75 0.9500 . ?
C37 C36 1.358(14) . ?
C37 H37 0.9500 . ?
C57 H57 0.9500 . ?
C4 C5 1.370(15) . ?
C4 C3 1.385(15) . ?
C4 H4 0.9500 . ?
C21 H21 0.9500 . ?
C36 C35 1.394(13) . ?
C36 H36 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C35 H35 0.9500 . ?
C60 H60 0.9500 . ?
C42 C43 1.369(15) . ?
C42 H42 0.9500 . ?
C74 C73 1.367(15) . ?
C74 H74 0.9500 . ?
C63 C62 1.383(14) . ?
C63 H63 0.9500 . ?
Si1A C93 1.752(17) . ?
Si1A C92A 1.81(4) . ?
Si1A C91 1.849(17) . ?
Si1A C79 1.945(15) . ?
C5 H5 0.9500 . ?
C43 H43 0.9500 . ?
C62 H62 0.9500 . ?
C95 C94 1.368(15) . ?
C95 C96 1.389(15) . ?
C95 H95 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C11 C10 1.378(15) . ?
C11 H11 0.9500 . ?
C67 C68 1.360(15) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C32 C31 1.384(14) . ?
C32 H32 0.9500 . ?
C17 C16 1.362(16) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
C10 H10 0.9500 . ?
C73 H73 0.9500 . ?
C29 C30 1.347(17) . ?
C29 H29 0.9500 . ?
C80 C79 1.191(14) . ?
C31 C30 1.381(17) . ?
C31 H31 0.9500 . ?
C97 C96 1.358(15) . ?
C97 C98 1.387(17) . ?
C97 H97 0.9500 . ?
C3 H3 0.9500 . ?
C30 H30 0.9500 . ?
C99 C94 1.319(15) . ?
C99 C98 1.403(17) . ?
C99 H99 0.9500 . ?
C96 H96 0.9500 . ?
C98 H98 0.9500 . ?
C94 H94 0.9500 . ?
C91 H91D 0.9800 . ?
C91 H91E 0.9800 . ?
C91 H91F 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C93 H93D 0.9800 . ?
C93 H93E 0.9800 . ?
C93 H93F 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C92A H92D 0.9800 . ?
C92A H92E 0.9800 . ?
C92A H92F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C90 Ru2 C90 180.0(4) . 2_677 ?
C90 Ru2 P5 84.1(2) . . ?
C90 Ru2 P5 95.9(2) 2_677 . ?
C90 Ru2 P5 95.9(2) . 2_677 ?
C90 Ru2 P5 84.1(2) 2_677 2_677 ?
P5 Ru2 P5 180.0 . 2_677 ?
C90 Ru2 P6 84.5(2) . . ?
C90 Ru2 P6 95.5(2) 2_677 . ?
P5 Ru2 P6 82.02(7) . . ?
P5 Ru2 P6 97.98(8) 2_677 . ?
C90 Ru2 P6 95.5(2) . 2_677 ?
C90 Ru2 P6 84.5(2) 2_677 2_677 ?
P5 Ru2 P6 97.98(8) . 2_677 ?
P5 Ru2 P6 82.02(7) 2_677 2_677 ?
P6 Ru2 P6 180.00(4) . 2_677 ?
C82 Ru1 C83 178.9(3) . . ?
C82 Ru1 P4 89.9(2) . . ?
C83 Ru1 P4 89.3(2) . . ?
C82 Ru1 P1 95.0(2) . . ?
C83 Ru1 P1 84.1(2) . . ?
P4 Ru1 P1 83.89(8) . . ?
C82 Ru1 P3 89.8(2) . . ?
C83 Ru1 P3 91.1(2) . . ?
P4 Ru1 P3 96.81(8) . . ?
P1 Ru1 P3 175.15(8) . . ?
C82 Ru1 P2 85.8(2) . . ?
C83 Ru1 P2 94.9(2) . . ?
P4 Ru1 P2 175.76(8) . . ?
P1 Ru1 P2 96.15(8) . . ?
P3 Ru1 P2 83.50(8) . . ?
C59 P5 C53 101.3(4) . . ?
C59 P5 C77 104.5(4) . . ?
C53 P5 C77 101.6(4) . . ?
C59 P5 Ru2 119.3(3) . . ?
C53 P5 Ru2 121.7(3) . . ?
C77 P5 Ru2 105.9(3) . . ?
C65 P6 C71 104.9(4) . . ?
C65 P6 C78 104.6(4) . . ?
C71 P6 C78 97.9(4) . . ?
C65 P6 Ru2 116.0(3) . . ?
C71 P6 Ru2 121.8(3) . . ?
C78 P6 Ru2 109.0(3) . . ?
C7 P4 C1 99.8(4) . . ?
C7 P4 C25 102.7(4) . . ?
C1 P4 C25 101.8(4) . . ?
C7 P4 Ru1 121.3(3) . . ?
C1 P4 Ru1 122.9(3) . . ?
C25 P4 Ru1 105.3(3) . . ?
C52 P2 C45 102.0(4) . . ?
C52 P2 C39 102.2(4) . . ?
C45 P2 C39 99.7(4) . . ?
C52 P2 Ru1 104.8(3) . . ?
C45 P2 Ru1 121.5(3) . . ?
C39 P2 Ru1 123.2(3) . . ?
C88 S1 C85 93.2(4) . . ?
C51 P3 C27 103.0(4) . . ?
C51 P3 C33 100.3(4) . . ?
C27 P3 C33 100.9(4) . . ?
C51 P3 Ru1 105.7(3) . . ?
C27 P3 Ru1 119.5(3) . . ?
C33 P3 Ru1 124.2(3) . . ?
C26 P1 C13 103.5(4) . . ?
C26 P1 C19 100.8(4) . . ?
C13 P1 C19 99.2(4) . . ?
C26 P1 Ru1 105.6(3) . . ?
C13 P1 Ru1 120.8(3) . . ?
C19 P1 Ru1 123.7(3) . . ?
C93 Si1 C92 104.3(11) . . ?
C93 Si1 C79 108.8(7) . . ?
C92 Si1 C79 114.8(9) . . ?
C93 Si1 C91 114.8(7) . . ?
C92 Si1 C91 107.7(9) . . ?
C79 Si1 C91 106.8(6) . . ?
C89 C90 Ru2 175.4(7) . . ?
C81 C82 Ru1 174.3(7) . . ?
C48 C47 C46 119.9(9) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C12 C7 C8 117.8(8) . . ?
C12 C7 P4 121.3(7) . . ?
C8 C7 P4 120.9(6) . . ?
C44 C39 C40 119.5(9) . . ?
C44 C39 P2 120.7(7) . . ?
C40 C39 P2 119.6(7) . . ?
C24 C19 C20 119.3(8) . . ?
C24 C19 P1 119.5(7) . . ?
C20 C19 P1 121.1(6) . . ?
C58 C53 C54 118.5(9) . . ?
C58 C53 P5 122.0(7) . . ?
C54 C53 P5 119.6(7) . . ?
C72 C71 C76 118.5(8) . . ?
C72 C71 P6 124.4(7) . . ?
C76 C71 P6 116.7(7) . . ?
C64 C59 C60 117.9(8) . . ?
C64 C59 P5 118.6(6) . . ?
C60 C59 P5 123.4(7) . . ?
C83 C84 C85 173.4(9) . . ?
C86 C85 C84 128.9(8) . . ?
C86 C85 S1 109.4(6) . . ?
C84 C85 S1 121.6(7) . . ?
C6 C1 C2 118.4(9) . . ?
C6 C1 P4 122.1(8) . . ?
C2 C1 P4 119.3(7) . . ?
C84 C83 Ru1 174.0(7) . . ?
C90 C89 C88 178.3(9) . . ?
C87 C88 C89 129.5(9) . . ?
C87 C88 S1 109.0(6) . . ?
C89 C88 S1 121.4(7) . . ?
C45 C46 C47 119.7(8) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C18 C13 C14 119.1(8) . . ?
C18 C13 P1 120.2(7) . . ?
C14 C13 P1 120.6(7) . . ?
C11 C12 C7 121.9(9) . . ?
C11 C12 H12 119.1 . . ?
C7 C12 H12 119.1 . . ?
C70 C65 C66 118.8(8) . . ?
C70 C65 P6 122.8(7) . . ?
C66 C65 P6 117.9(7) . . ?
C3 C2 C1 120.9(10) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C10 C9 C8 119.0(9) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C46 C45 C50 118.9(8) . . ?
C46 C45 P2 120.5(7) . . ?
C50 C45 P2 120.5(7) . . ?
C21 C22 C23 119.9(9) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C55 C54 C53 120.2(9) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C25 C26 P1 107.1(6) . . ?
C25 C26 H26A 110.3 . . ?
P1 C26 H26A 110.3 . . ?
C25 C26 H26B 110.3 . . ?
P1 C26 H26B 110.3 . . ?
H26A C26 H26B 108.5 . . ?
C75 C76 C71 121.4(9) . . ?
C75 C76 H76 119.3 . . ?
C71 C76 H76 119.3 . . ?
C65 C70 C69 120.8(9) . . ?
C65 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
C60 C61 C62 120.5(9) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
C33 C34 C35 120.7(8) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C37 C38 C33 120.6(9) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
C17 C18 C13 121.1(10) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C34 C33 C38 118.0(8) . . ?
C34 C33 P3 121.0(7) . . ?
C38 C33 P3 120.9(7) . . ?
C13 C14 C15 119.5(10) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C9 C8 C7 121.1(9) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C14 C15 C16 120.1(9) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C78 C77 P5 109.0(6) . . ?
C78 C77 H77A 109.9 . . ?
P5 C77 H77A 109.9 . . ?
C78 C77 H77B 109.9 . . ?
P5 C77 H77B 109.9 . . ?
H77A C77 H77B 108.3 . . ?
C22 C23 C24 120.7(9) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C82 C81 C80 173.7(10) . . ?
C28 C27 C32 119.0(9) . . ?
C28 C27 P3 120.3(8) . . ?
C32 C27 P3 120.6(7) . . ?
C47 C48 C49 120.7(10) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C67 C66 C65 119.3(9) . . ?
C67 C66 H66 120.3 . . ?
C65 C66 H66 120.3 . . ?
C88 C87 C86 113.6(9) . . ?
C88 C87 H87 123.2 . . ?
C86 C87 H87 123.2 . . ?
C57 C58 C53 120.6(9) . . ?
C57 C58 H58 119.7 . . ?
C53 C58 H58 119.7 . . ?
C21 C20 C19 119.3(8) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C56 C55 C54 120.9(9) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C42 C41 C40 121.5(10) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C57 C56 C55 118.9(10) . . ?
C57 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
C48 C49 C50 120.5(9) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C27 C28 C29 119.4(11) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C77 C78 P6 112.9(6) . . ?
C77 C78 H78A 109.0 . . ?
P6 C78 H78A 109.0 . . ?
C77 C78 H78B 109.0 . . ?
P6 C78 H78B 109.0 . . ?
H78A C78 H78B 107.8 . . ?
C49 C50 C45 120.2(9) . . ?
C49 C50 H50 119.9 . . ?
C45 C50 H50 119.9 . . ?
C23 C24 C19 119.7(9) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?
C68 C69 C70 120.0(10) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C5 C6 C1 120.2(10) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C85 C86 C87 114.8(8) . . ?
C85 C86 H86 122.6 . . ?
C87 C86 H86 122.6 . . ?
C52 C51 P3 108.5(6) . . ?
C52 C51 H51A 110.0 . . ?
P3 C51 H51A 110.0 . . ?
C52 C51 H51B 110.0 . . ?
P3 C51 H51B 110.0 . . ?
H51A C51 H51B 108.4 . . ?
C39 C44 C43 120.0(10) . . ?
C39 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C63 C64 C59 121.5(8) . . ?
C63 C64 H64 119.3 . . ?
C59 C64 H64 119.3 . . ?
C71 C72 C73 120.6(9) . . ?
C71 C72 H72 119.7 . . ?
C73 C72 H72 119.7 . . ?
C41 C40 C39 119.6(10) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C76 C75 C74 118.9(9) . . ?
C76 C75 H75 120.5 . . ?
C74 C75 H75 120.5 . . ?
C36 C37 C38 121.5(9) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C56 C57 C58 120.9(10) . . ?
C56 C57 H57 119.5 . . ?
C58 C57 H57 119.5 . . ?
C5 C4 C3 119.5(9) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C22 C21 C20 121.1(9) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C37 C36 C35 119.4(8) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C26 C25 P4 107.3(6) . . ?
C26 C25 H25A 110.3 . . ?
P4 C25 H25A 110.3 . . ?
C26 C25 H25B 110.3 . . ?
P4 C25 H25B 110.3 . . ?
H25A C25 H25B 108.5 . . ?
C36 C35 C34 119.6(8) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C61 C60 C59 120.0(9) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C43 C42 C41 118.3(9) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C73 C74 C75 120.7(9) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 H74 119.7 . . ?
C64 C63 C62 120.7(9) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C93 Si1A C92A 104.0(18) . . ?
C93 Si1A C91 119.1(10) . . ?
C92A Si1A C91 104.4(18) . . ?
C93 Si1A C79 107.8(8) . . ?
C92A Si1A C79 117.3(15) . . ?
C91 Si1A C79 104.9(8) . . ?
C4 C5 C6 121.3(10) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C42 C43 C44 121.0(10) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C63 C62 C61 119.5(9) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C94 C95 C96 120.9(11) . . ?
C94 C95 H95 119.6 . . ?
C96 C95 H95 119.6 . . ?
C51 C52 P2 106.1(7) . . ?
C51 C52 H52A 110.5 . . ?
P2 C52 H52A 110.5 . . ?
C51 C52 H52B 110.5 . . ?
P2 C52 H52B 110.5 . . ?
H52A C52 H52B 108.7 . . ?
C10 C11 C12 118.3(9) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C68 C67 C66 121.3(9) . . ?
C68 C67 H67 119.4 . . ?
C66 C67 H67 119.4 . . ?
C67 C68 C69 119.6(9) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C31 C32 C27 121.0(10) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C16 C17 C18 120.3(10) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C16 C15 119.8(9) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C9 C10 C11 121.9(9) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C74 C73 C72 119.8(10) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C30 C29 C28 121.0(10) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C79 C80 C81 178.0(11) . . ?
C30 C31 C32 119.7(11) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C96 C97 C98 119.5(11) . . ?
C96 C97 H97 120.2 . . ?
C98 C97 H97 120.2 . . ?
C4 C3 C2 119.7(10) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C29 C30 C31 120.0(10) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C94 C99 C98 121.2(12) . . ?
C94 C99 H99 119.4 . . ?
C98 C99 H99 119.4 . . ?
C97 C96 C95 119.5(11) . . ?
C97 C96 H96 120.2 . . ?
C95 C96 H96 120.2 . . ?
C97 C98 C99 119.0(11) . . ?
C97 C98 H98 120.5 . . ?
C99 C98 H98 120.5 . . ?
C99 C94 C95 119.8(12) . . ?
C99 C94 H94 120.1 . . ?
C95 C94 H94 120.1 . . ?
C80 C79 Si1 168.2(13) . . ?
C80 C79 Si1A 155.2(13) . . ?
Si1 C91 H91D 109.5 . . ?
Si1 C91 H91E 109.5 . . ?
H91D C91 H91E 109.5 . . ?
Si1 C91 H91F 109.5 . . ?
H91D C91 H91F 109.5 . . ?
H91E C91 H91F 109.5 . . ?
Si1A C91 H91A 109.5 . . ?
Si1A C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
Si1A C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si1 C93 H93D 109.5 . . ?
Si1 C93 H93E 109.5 . . ?
H93D C93 H93E 109.5 . . ?
Si1 C93 H93F 109.5 . . ?
H93D C93 H93F 109.5 . . ?
H93E C93 H93F 109.5 . . ?
Si1A C93 H93A 109.5 . . ?
Si1A C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
Si1A C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
Si1 C92 H92A 109.5 . . ?
Si1 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
Si1 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Si1A C92A H92D 109.5 . . ?
Si1A C92A H92E 109.5 . . ?
H92D C92A H92E 109.5 . . ?
Si1A C92A H92F 109.5 . . ?
H92D C92A H92F 109.5 . . ?
H92E C92A H92F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 P4 C7 C12 -151.2(7) . . . . ?
C25 P4 C7 C12 -46.6(8) . . . . ?
Ru1 P4 C7 C12 70.3(8) . . . . ?
C1 P4 C7 C8 29.5(8) . . . . ?
C25 P4 C7 C8 134.0(8) . . . . ?
Ru1 P4 C7 C8 -109.1(7) . . . . ?
C52 P2 C39 C44 -38.9(8) . . . . ?
C45 P2 C39 C44 65.8(8) . . . . ?
Ru1 P2 C39 C44 -155.9(6) . . . . ?
C52 P2 C39 C40 145.3(7) . . . . ?
C45 P2 C39 C40 -110.0(7) . . . . ?
Ru1 P2 C39 C40 28.3(8) . . . . ?
C26 P1 C19 C24 -45.6(8) . . . . ?
C13 P1 C19 C24 60.1(8) . . . . ?
Ru1 P1 C19 C24 -162.8(6) . . . . ?
C26 P1 C19 C20 136.8(7) . . . . ?
C13 P1 C19 C20 -117.4(7) . . . . ?
Ru1 P1 C19 C20 19.7(8) . . . . ?
C59 P5 C53 C58 -13.0(8) . . . . ?
C77 P5 C53 C58 94.6(7) . . . . ?
Ru2 P5 C53 C58 -148.3(6) . . . . ?
C59 P5 C53 C54 167.0(7) . . . . ?
C77 P5 C53 C54 -85.5(7) . . . . ?
Ru2 P5 C53 C54 31.7(8) . . . . ?
C65 P6 C71 C72 -11.2(9) . . . . ?
C78 P6 C71 C72 96.2(9) . . . . ?
Ru2 P6 C71 C72 -145.6(7) . . . . ?
C65 P6 C71 C76 175.9(7) . . . . ?
C78 P6 C71 C76 -76.7(7) . . . . ?
Ru2 P6 C71 C76 41.5(8) . . . . ?
C53 P5 C59 C64 -86.1(8) . . . . ?
C77 P5 C59 C64 168.6(7) . . . . ?
Ru2 P5 C59 C64 50.6(8) . . . . ?
C53 P5 C59 C60 91.0(8) . . . . ?
C77 P5 C59 C60 -14.3(9) . . . . ?
Ru2 P5 C59 C60 -132.3(7) . . . . ?
C88 S1 C85 C86 0.0(7) . . . . ?
C88 S1 C85 C84 -176.5(7) . . . . ?
C7 P4 C1 C6 -112.9(7) . . . . ?
C25 P4 C1 C6 141.9(7) . . . . ?
Ru1 P4 C1 C6 24.8(8) . . . . ?
C7 P4 C1 C2 61.7(7) . . . . ?
C25 P4 C1 C2 -43.5(8) . . . . ?
Ru1 P4 C1 C2 -160.6(6) . . . . ?
C85 S1 C88 C87 0.1(7) . . . . ?
C85 S1 C88 C89 -178.1(7) . . . . ?
C48 C47 C46 C45 -1.0(14) . . . . ?
C26 P1 C13 C18 140.2(8) . . . . ?
C19 P1 C13 C18 36.7(8) . . . . ?
Ru1 P1 C13 C18 -102.1(7) . . . . ?
C26 P1 C13 C14 -44.1(8) . . . . ?
C19 P1 C13 C14 -147.6(8) . . . . ?
Ru1 P1 C13 C14 73.6(8) . . . . ?
C8 C7 C12 C11 0.2(13) . . . . ?
P4 C7 C12 C11 -179.2(7) . . . . ?
C71 P6 C65 C70 -50.2(8) . . . . ?
C78 P6 C65 C70 -152.6(7) . . . . ?
Ru2 P6 C65 C70 87.3(7) . . . . ?
C71 P6 C65 C66 138.3(7) . . . . ?
C78 P6 C65 C66 35.8(7) . . . . ?
Ru2 P6 C65 C66 -84.3(7) . . . . ?
C6 C1 C2 C3 -2.2(13) . . . . ?
P4 C1 C2 C3 -177.0(7) . . . . ?
C47 C46 C45 C50 1.0(13) . . . . ?
C47 C46 C45 P2 -175.1(7) . . . . ?
C52 P2 C45 C46 -47.1(8) . . . . ?
C39 P2 C45 C46 -151.9(7) . . . . ?
Ru1 P2 C45 C46 68.9(8) . . . . ?
C52 P2 C45 C50 136.8(7) . . . . ?
C39 P2 C45 C50 32.0(8) . . . . ?
Ru1 P2 C45 C50 -107.2(7) . . . . ?
C58 C53 C54 C55 2.7(12) . . . . ?
P5 C53 C54 C55 -177.2(7) . . . . ?
C13 P1 C26 C25 175.3(6) . . . . ?
C19 P1 C26 C25 -82.4(6) . . . . ?
Ru1 P1 C26 C25 47.4(6) . . . . ?
C72 C71 C76 C75 1.9(14) . . . . ?
P6 C71 C76 C75 175.3(7) . . . . ?
C66 C65 C70 C69 -1.7(13) . . . . ?
P6 C65 C70 C69 -173.2(7) . . . . ?
C14 C13 C18 C17 -1.0(14) . . . . ?
P1 C13 C18 C17 174.8(8) . . . . ?
C35 C34 C33 C38 2.7(14) . . . . ?
C35 C34 C33 P3 -177.1(7) . . . . ?
C37 C38 C33 C34 -2.6(14) . . . . ?
C37 C38 C33 P3 177.2(8) . . . . ?
C51 P3 C33 C34 134.6(8) . . . . ?
C27 P3 C33 C34 -119.9(8) . . . . ?
Ru1 P3 C33 C34 17.5(9) . . . . ?
C51 P3 C33 C38 -45.2(9) . . . . ?
C27 P3 C33 C38 60.3(9) . . . . ?
Ru1 P3 C33 C38 -162.3(6) . . . . ?
C18 C13 C14 C15 2.3(14) . . . . ?
P1 C13 C14 C15 -173.5(7) . . . . ?
C10 C9 C8 C7 0.5(15) . . . . ?
C12 C7 C8 C9 -0.7(14) . . . . ?
P4 C7 C8 C9 178.7(7) . . . . ?
C13 C14 C15 C16 -1.0(14) . . . . ?
C59 P5 C77 C78 -76.2(7) . . . . ?
C53 P5 C77 C78 178.8(6) . . . . ?
Ru2 P5 C77 C78 50.6(6) . . . . ?
C21 C22 C23 C24 0.2(14) . . . . ?
C51 P3 C27 C28 -51.1(9) . . . . ?
C33 P3 C27 C28 -154.4(8) . . . . ?
Ru1 P3 C27 C28 65.6(9) . . . . ?
C51 P3 C27 C32 132.6(8) . . . . ?
C33 P3 C27 C32 29.2(9) . . . . ?
Ru1 P3 C27 C32 -110.7(8) . . . . ?
C46 C47 C48 C49 -1.1(15) . . . . ?
C70 C65 C66 C67 1.3(12) . . . . ?
P6 C65 C66 C67 173.2(7) . . . . ?
C89 C88 C87 C86 177.8(9) . . . . ?
S1 C88 C87 C86 -0.2(10) . . . . ?
C54 C53 C58 C57 -1.7(13) . . . . ?
P5 C53 C58 C57 178.3(7) . . . . ?
C24 C19 C20 C21 1.5(13) . . . . ?
P1 C19 C20 C21 179.1(7) . . . . ?
C53 C54 C55 C56 -1.4(13) . . . . ?
C54 C55 C56 C57 -1.0(15) . . . . ?
C47 C48 C49 C50 3.2(15) . . . . ?
C32 C27 C28 C29 0.7(15) . . . . ?
P3 C27 C28 C29 -175.7(7) . . . . ?
P5 C77 C78 P6 -40.7(7) . . . . ?
C65 P6 C78 C77 -111.4(6) . . . . ?
C71 P6 C78 C77 140.9(6) . . . . ?
Ru2 P6 C78 C77 13.3(7) . . . . ?
C48 C49 C50 C45 -3.2(15) . . . . ?
C46 C45 C50 C49 1.1(14) . . . . ?
P2 C45 C50 C49 177.2(7) . . . . ?
C22 C23 C24 C19 0.0(14) . . . . ?
C20 C19 C24 C23 -0.9(13) . . . . ?
P1 C19 C24 C23 -178.5(7) . . . . ?
C65 C70 C69 C68 2.3(14) . . . . ?
C2 C1 C6 C5 2.0(13) . . . . ?
P4 C1 C6 C5 176.6(7) . . . . ?
C84 C85 C86 C87 176.0(9) . . . . ?
S1 C85 C86 C87 -0.1(11) . . . . ?
C88 C87 C86 C85 0.2(13) . . . . ?
C27 P3 C51 C52 169.5(6) . . . . ?
C33 P3 C51 C52 -86.7(7) . . . . ?
Ru1 P3 C51 C52 43.4(7) . . . . ?
C40 C39 C44 C43 0.5(14) . . . . ?
P2 C39 C44 C43 -175.3(8) . . . . ?
C60 C59 C64 C63 -1.1(14) . . . . ?
P5 C59 C64 C63 176.1(7) . . . . ?
C76 C71 C72 C73 -2.7(14) . . . . ?
P6 C71 C72 C73 -175.5(8) . . . . ?
C42 C41 C40 C39 -0.4(15) . . . . ?
C44 C39 C40 C41 -0.3(14) . . . . ?
P2 C39 C40 C41 175.5(7) . . . . ?
C71 C76 C75 C74 -1.7(14) . . . . ?
C33 C38 C37 C36 -0.2(16) . . . . ?
C55 C56 C57 C58 2.1(15) . . . . ?
C53 C58 C57 C56 -0.8(15) . . . . ?
C23 C22 C21 C20 0.5(14) . . . . ?
C19 C20 C21 C22 -1.4(13) . . . . ?
C38 C37 C36 C35 2.9(16) . . . . ?
P1 C26 C25 P4 -61.0(7) . . . . ?
C7 P4 C25 C26 174.0(6) . . . . ?
C1 P4 C25 C26 -83.1(7) . . . . ?
Ru1 P4 C25 C26 46.1(6) . . . . ?
C37 C36 C35 C34 -2.7(15) . . . . ?
C33 C34 C35 C36 -0.1(14) . . . . ?
C62 C61 C60 C59 -1.1(16) . . . . ?
C64 C59 C60 C61 1.5(14) . . . . ?
P5 C59 C60 C61 -175.6(8) . . . . ?
C40 C41 C42 C43 0.9(15) . . . . ?
C76 C75 C74 C73 2.3(16) . . . . ?
C59 C64 C63 C62 0.3(15) . . . . ?
C3 C4 C5 C6 -0.7(14) . . . . ?
C1 C6 C5 C4 -0.6(13) . . . . ?
C41 C42 C43 C44 -0.7(15) . . . . ?
C39 C44 C43 C42 0.0(15) . . . . ?
C64 C63 C62 C61 0.2(16) . . . . ?
C60 C61 C62 C63 0.2(16) . . . . ?
P3 C51 C52 P2 -61.3(7) . . . . ?
C45 P2 C52 C51 177.7(6) . . . . ?
C39 P2 C52 C51 -79.4(6) . . . . ?
Ru1 P2 C52 C51 50.2(6) . . . . ?
C7 C12 C11 C10 0.5(15) . . . . ?
C65 C66 C67 C68 -1.4(14) . . . . ?
C66 C67 C68 C69 1.9(15) . . . . ?
C70 C69 C68 C67 -2.3(15) . . . . ?
C28 C27 C32 C31 -1.1(15) . . . . ?
P3 C27 C32 C31 175.3(8) . . . . ?
C13 C18 C17 C16 -1.6(16) . . . . ?
C18 C17 C16 C15 2.9(16) . . . . ?
C14 C15 C16 C17 -1.6(16) . . . . ?
C8 C9 C10 C11 0.3(16) . . . . ?
C12 C11 C10 C9 -0.8(16) . . . . ?
C75 C74 C73 C72 -3.2(17) . . . . ?
C71 C72 C73 C74 3.4(16) . . . . ?
C27 C28 C29 C30 0.5(16) . . . . ?
C27 C32 C31 C30 0.2(16) . . . . ?
C5 C4 C3 C2 0.5(14) . . . . ?
C1 C2 C3 C4 0.9(14) . . . . ?
C28 C29 C30 C31 -1.4(17) . . . . ?
C32 C31 C30 C29 1.0(17) . . . . ?
C98 C97 C96 C95 0.8(16) . . . . ?
C94 C95 C96 C97 -1.4(16) . . . . ?
C96 C97 C98 C99 -0.9(17) . . . . ?
C94 C99 C98 C97 1.6(18) . . . . ?
C98 C99 C94 C95 -2.2(18) . . . . ?
C96 C95 C94 C99 2.1(17) . . . . ?
C93 Si1 C79 C80 -101(5) . . . . ?
C92 Si1 C79 C80 15(5) . . . . ?
C91 Si1 C79 C80 135(5) . . . . ?

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_Ru2ThTMS_DCM_MeOH_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2039831'
loop_
_audit_author_name
_audit_author_address
'Yuya Tanaka'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
_audit_creation_date             2017-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_chemical_formula_moiety         'C126 H116 P8 Ru2 S Si2'
_chemical_formula_sum            'C126 H116 P8 Ru2 S Si2'
_chemical_formula_weight         2168.33
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.08192 0.07060 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.1070(12)
_cell_length_b                   15.3835(18)
_cell_length_c                   37.020(4)
_cell_angle_alpha                83.510(2)
_cell_angle_beta                 89.395(2)
_cell_angle_gamma                86.371(2)
_cell_volume                     5707.5(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      2.35
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0750 before and 0.0349 after correction.
The Ratio of minimum to maximum transmission is 0.7298.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.2617
_exptl_crystal_description       block
_exptl_crystal_F_000             2248.0
_exptl_crystal_size_max          0.874
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.056
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            27399
_diffrn_reflns_theta_full        25.0270
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.39
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.9800
_diffrn_measured_fraction_theta_max 0.9800
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              44
_reflns_limit_l_min              0
_reflns_number_gt                14623
_reflns_number_total             20140
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.6120
_refine_diff_density_min         -1.7128
_refine_diff_density_rms         0.1453
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             14.6886
_refine_ls_goodness_of_fit_ref   1.0333
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    304
_refine_ls_number_parameters     1463
_refine_ls_number_reflns         20140
_refine_ls_number_restraints     1284
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      0.9988
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²+15.1490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1684
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C19a, C20a, C21a, C22a, C23a, C24a
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C13, C18, C17, C16, C15, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C59, C60, C61, C62, C63, C64, C59a, C60a, C61a, C62a, C63a, C64a
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C79, C84, C83, C82, C81, C80, C79a, C84a, C83a, C82a, C81a, C80a
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C53, C58, C57, C56, C55, C54, C53a, C58a, C57a, C56a, C55a, C54a
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C65, C66, C67, C68, C69, C70, C65a, C66a, C67a, C68a, C69a, C70a
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C45, C46, C47, C50, C49, C48, C45a, C46a, C47a, C48a, C49a, C50a
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C19, C20, C21, C22, C23, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C13a, C14a, C15a, C16a, C17a, C18a
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C25, C25a
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7, C12, C11, C9, C8, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C19a \\sim C20a \\sim C21a \\sim C22a \\sim C23a \\sim C24a: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C13 \\sim C18 \\sim C17 \\sim C16 \\sim C15 \\sim C14: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C59a \\sim C60a
\\sim C61a \\sim C62a \\sim C63a \\sim C64a: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C79 \\sim C84 \\sim C83 \\sim C82 \\sim C81 \\sim C80 \\sim C79a \\sim C84a
\\sim C83a \\sim C82a \\sim C81a \\sim C80a: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C53 \\sim C58 \\sim C57 \\sim C56 \\sim C55 \\sim C54 \\sim C53a \\sim C58a
\\sim C57a \\sim C56a \\sim C55a \\sim C54a: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C65a \\sim C66a
\\sim C67a \\sim C68a \\sim C69a \\sim C70a: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C45 \\sim C46 \\sim C47 \\sim C50 \\sim C49 \\sim C48 \\sim C45a \\sim C46a
\\sim C47a \\sim C48a \\sim C49a \\sim C50a: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C13a \\sim C14a \\sim C15a \\sim C16a \\sim C17a \\sim C18a: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C25 \\sim C25a: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C7 \\sim C12 \\sim C11 \\sim C9 \\sim C8 \\sim C10: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(C19a) \\sim Ueq, Uanis(C20a) \\sim Ueq, Uanis(C21a) \\sim Ueq,
Uanis(C22a) \\sim Ueq, Uanis(C23a) \\sim Ueq, Uanis(C24a) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C59a) \\sim Ueq,
Uanis(C60a) \\sim Ueq, Uanis(C61a) \\sim Ueq, Uanis(C62a) \\sim Ueq,
Uanis(C63a) \\sim Ueq, Uanis(C64a) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C79) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C80)
\\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C79a) \\sim Ueq,
Uanis(C84a) \\sim Ueq, Uanis(C83a) \\sim Ueq, Uanis(C82a) \\sim Ueq,
Uanis(C81a) \\sim Ueq, Uanis(C80a) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C53) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C53a) \\sim Ueq,
Uanis(C58a) \\sim Ueq, Uanis(C57a) \\sim Ueq, Uanis(C56a) \\sim Ueq,
Uanis(C55a) \\sim Ueq, Uanis(C54a) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C68)
\\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C65a) \\sim Ueq,
Uanis(C66a) \\sim Ueq, Uanis(C67a) \\sim Ueq, Uanis(C68a) \\sim Ueq,
Uanis(C69a) \\sim Ueq, Uanis(C70a) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C78) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C104)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C45a) \\sim Ueq,
Uanis(C46a) \\sim Ueq, Uanis(C47a) \\sim Ueq, Uanis(C48a) \\sim Ueq,
Uanis(C49a) \\sim Ueq, Uanis(C50a) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C19) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C13a) \\sim Ueq, Uanis(C14a) \\sim Ueq, Uanis(C15a) \\sim Ueq,
Uanis(C16a) \\sim Ueq, Uanis(C17a) \\sim Ueq, Uanis(C18a) \\sim Ueq: with sigma
of 0.03 and sigma for terminal atoms of 0.06
Uanis(C7) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.003 and
sigma for terminal atoms of 0.006
Uanis(C51) = Uanis(C52) = Uanis(C25a) = Uanis(C25) = Uanis(C26) = Uanis(C26a)
4. Others
 Sof(C45a)=Sof(C46a)=Sof(H46a)=Sof(C47a)=Sof(H47a)=Sof(C48a)=Sof(H48a)=
 Sof(C49a)=Sof(H49a)=Sof(C50a)=Sof(H50a)=1-FVAR(1)
 Sof(C45)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=Sof(C50)=Sof(H50)=Sof(C49)=
 Sof(H49)=Sof(C48)=Sof(H48)=FVAR(1)
 Sof(C65a)=Sof(C66a)=Sof(H66a)=Sof(C67a)=Sof(H67a)=Sof(C68a)=Sof(H68a)=
 Sof(C69a)=Sof(H69a)=Sof(C70a)=Sof(H70a)=Sof(C53a)=Sof(C58a)=Sof(H58a)=
 Sof(C57a)=Sof(H57a)=Sof(C56a)=Sof(H56a)=Sof(C55a)=Sof(H55a)=Sof(C54a)=
 Sof(H54a)=Sof(C59a)=Sof(C60a)=Sof(H60a)=Sof(C61a)=Sof(H61a)=Sof(C62a)=
 Sof(H62a)=Sof(C63a)=Sof(H63a)=Sof(C64a)=Sof(H64a)=Sof(C79a)=Sof(C84a)=
 Sof(H84a)=Sof(C83a)=Sof(H83a)=Sof(C82a)=Sof(H82a)=Sof(C81a)=Sof(H81a)=
 Sof(C80a)=Sof(H80a)=1-FVAR(2)
 Sof(C79)=Sof(C84)=Sof(H84)=Sof(C83)=Sof(H83)=Sof(C82)=Sof(H82)=Sof(C81)=
 Sof(H81)=Sof(C80)=Sof(H80)=Sof(C59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=
 Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64)=Sof(C65)=Sof(C66)=
 Sof(H66)=Sof(C67)=Sof(H67)=Sof(C68)=Sof(H68)=Sof(C69)=Sof(H69)=Sof(C70)=
 Sof(H70)=Sof(C53)=Sof(C58)=Sof(H58)=Sof(C57)=Sof(H57)=Sof(C56)=Sof(H56)=
 Sof(C55)=Sof(H55)=Sof(C54)=Sof(H54)=FVAR(2)
 Fixed Sof: C25(0.5) H25a(0.5) H25b(0.5) C19(0.5) C20(0.5) H20(0.5) C21(0.5)
 H21(0.5) C22(0.5) H22(0.5) C23(0.5) H23(0.5) C24(0.5) H24(0.5) C26(0.5)
 H26a(0.5) H26b(0.5) C13(0.5) C18(0.5) H18(0.5) C17(0.5) H17(0.5) C16(0.5)
 H16(0.5) C15(0.5) H15(0.5) C14(0.5) H14(0.5) C26a(0.5) H26c(0.5) H26d(0.5)
 C13a(0.5) C14a(0.5) H14a(0.5) C15a(0.5) H15a(0.5) C16a(0.5) H16a(0.5)
 C17a(0.5) H17a(0.5) C18a(0.5) H18a(0.5) C19a(0.5) C20a(0.5) H20a(0.5)
 C21a(0.5) H21a(0.5) C22a(0.5) H22a(0.5) C23a(0.5) H23a(0.5) C24a(0.5)
 H24a(0.5) C25a(0.5) H25c(0.5) H25d(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C51(H51a,H51b), C52(H52a,H52b), C103(H10a,H10b), C78(H78a,H78b), C77(H77a,
 H77b), C25(H25a,H25b), C104(H10c,H10d), C26(H26a,H26b), C26a(H26c,H26d),
 C25a(H25c,H25d)
5.b Me refined with riding coordinates:
 C123(H12a,H12b,H12c), C126(H12d,H12e,H12f), C121(H12g,H12h,H12i), C125(H12j,
 H12k,H12l), C122(H12m,H12n,H12o), C124(H12p,H12q,H12r)
5.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C38(H38), C28(H28), C99(H99), C44(H44), C12(H12), C72(H72),
 C88(H88), C76(H76), C29(H29), C84(H84), C83(H83), C82(H82), C81(H81), C80(H80),
  C34(H34), C73(H73), C11(H11), C60(H60), C61(H61), C62(H62), C63(H63),
 C64(H64), C2(H2), C9(H9), C100(H100), C112(H112), C43(H43), C87(H87),
 C101(H101), C86(H86), C92(H92), C74(H74), C102(H102), C96(H96), C98(H98),
 C3(H3), C36(H36), C90(H90), C40(H40), C93(H93), C5(H5), C35(H35), C4(H4),
 C6(H6), C89(H89), C8(H8), C30(H30), C113(H113), C10(H10), C46(H46), C47(H47),
 C42(H42), C31(H31), C37(H37), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70),
  C94(H94), C50(H50), C75(H75), C41(H41), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24), C58(H58), C57(H57), C56(H56), C55(H55), C54(H54), C95(H95),
  C18(H18), C17(H17), C16(H16), C15(H15), C14(H14), C49(H49), C48(H48),
 C14a(H14a), C15a(H15a), C16a(H16a), C17a(H17a), C18a(H18a), C20a(H20a),
 C21a(H21a), C22a(H22a), C23a(H23a), C24a(H24a), C46a(H46a), C47a(H47a),
 C48a(H48a), C49a(H49a), C50a(H50a), C66a(H66a), C67a(H67a), C68a(H68a),
 C69a(H69a), C70a(H70a), C58a(H58a), C57a(H57a), C56a(H56a), C55a(H55a),
 C54a(H54a), C60a(H60a), C61a(H61a), C62a(H62a), C63a(H63a), C64a(H64a),
 C84a(H84a), C83a(H83a), C82a(H82a), C81a(H81a), C80a(H80a)
5.d Fitted hexagon refined as free rotating group:
 C79(C84,C83,C82,C81,C80), C59(C60,C61,C62,C63,C64), C65(C66,C67,C68,C69,C70),
 C19(C20,C21,C22,C23,C24), C53(C58,C57,C56,C55,C54), C13(C18,C17,C16,C15,C14),
 C13a(C14a,C15a,C16a,C17a,C18a), C19a(C20a,C21a,C22a,C23a,C24a), C45a(C46a,C47a,
 C48a,C49a,C50a), C65a(C66a,C67a,C68a,C69a,C70a), C53a(C58a,C57a,C56a,C55a,
 C54a), C59a(C60a,C61a,C62a,C63a,C64a), C79a(C84a,C83a,C82a,C81a,C80a)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Ru1 Ru 0.30602(4) 0.18059(3) 0.859092(10) 0.02302(11) Uani 1.000000 . . .
Ru2 Ru 0.82744(4) -0.23275(3) 0.647173(12) 0.03037(12) Uani 1.000000 . . .
P2 P 0.23585(12) 0.04488(9) 0.88575(3) 0.0256(3) Uani 1.000000 . . .
S1 S 0.57176(12) -0.03486(8) 0.75806(3) 0.0290(3) Uani 1.000000 . . .
P4 P 0.53050(12) 0.15497(10) 0.87617(3) 0.0288(3) Uani 1.000000 . . .
P3 P 0.37964(12) 0.31692(9) 0.83334(3) 0.0260(3) Uani 1.000000 . . .
P1 P 0.08500(12) 0.19669(9) 0.83686(4) 0.0265(3) Uani 1.000000 . . .
P7 P 1.04257(13) -0.18239(10) 0.64732(4) 0.0341(3) Uani 1.000000 . . .
P6 P 0.61160(13) -0.28207(10) 0.64645(4) 0.0364(3) Uani 1.000000 . . .
P8 P 0.91803(13) -0.33290(9) 0.69458(4) 0.0353(3) Uani 1.000000 . . .
P5 P 0.74345(15) -0.13183(10) 0.59938(4) 0.0372(3) Uani 1.000000 . . .
Si12 Si 0.0307(2) 0.33291(15) 1.03623(5) 0.0631(6) Uani 1.000000 . . .
Si13 Si 1.1954(3) -0.42649(15) 0.49253(7) 0.0781(7) Uani 1.000000 . . .
C109 C 0.3794(4) 0.1289(3) 0.81387(12) 0.0199(10) Uani 1.000000 . . .
C27 C 0.3528(5) 0.3520(3) 0.78468(13) 0.0237(10) Uani 1.000000 . . .
C32 C 0.2367(5) 0.4015(3) 0.77364(14) 0.0304(12) Uani 1.000000 . . .
H32 H 0.1773(5) 0.4192(3) 0.79114(14) 0.0365(14) Uiso 1.000000 R . .
C110 C 0.4330(4) 0.1005(3) 0.78739(12) 0.0227(10) Uani 1.000000 . . .
C115 C 0.6877(5) -0.0884(3) 0.69608(14) 0.0311(12) Uani 1.000000 . . .
C7 C -0.0242(5) 0.2946(3) 0.84267(14) 0.0291(11) Uani 1.000000 . U .
C38 C 0.2162(5) 0.4346(4) 0.86970(15) 0.0372(13) Uani 1.000000 . . .
H38 H 0.1617(5) 0.3883(4) 0.87515(15) 0.0446(16) Uiso 1.000000 R . .
C120 C 1.1044(7) -0.4039(5) 0.5338(2) 0.0609(19) Uani 1.000000 . . .
C28 C 0.4410(5) 0.3279(3) 0.75801(14) 0.0302(12) Uani 1.000000 . . .
H28 H 0.5188(5) 0.2947(3) 0.76461(14) 0.0363(14) Uiso 1.000000 R . .
C99 C 0.7383(6) -0.2772(4) 0.78992(17) 0.0487(16) Uani 1.000000 . . .
H99 H 0.6602(6) -0.2481(4) 0.79677(17) 0.0584(19) Uiso 1.000000 R . .
C1 C 0.0469(5) 0.1801(3) 0.78976(14) 0.0289(11) Uani 1.000000 . . .
C116 C 0.7434(5) -0.1450(3) 0.67964(14) 0.0296(11) Uani 1.000000 . . .
C39 C 0.6145(5) 0.0464(4) 0.87645(13) 0.0321(12) Uani 1.000000 . . .
C44 C 0.6742(5) 0.0177(3) 0.84509(13) 0.0287(11) Uani 1.000000 . . .
H44 H 0.6680(5) 0.0541(3) 0.82326(13) 0.0345(14) Uiso 1.000000 R . .
C117 C 0.9080(5) -0.3112(4) 0.61083(15) 0.0360(13) Uani 1.000000 . . .
C85 C 1.0932(5) -0.1153(3) 0.68205(14) 0.0302(12) Uani 1.000000 . . .
C12 C -0.0634(5) 0.3548(3) 0.81376(16) 0.0346(12) Uani 1.000000 . U .
H12 H -0.0389(5) 0.3442(3) 0.79028(16) 0.0416(14) Uiso 1.000000 R . .
C72 C 0.4602(5) -0.2372(3) 0.70668(15) 0.0321(12) Uani 1.000000 . . .
H72 H 0.4646(5) -0.1795(3) 0.69623(15) 0.0386(15) Uiso 1.000000 R . .
C108 C 0.2360(5) 0.2309(4) 0.90513(14) 0.0374(13) Uani 1.000000 . . .
C114 C 0.6213(5) -0.0193(3) 0.71270(13) 0.0289(11) Uani 1.000000 . . .
C88 C 1.1838(5) -0.0347(3) 0.74021(16) 0.0350(13) Uani 1.000000 . . .
H88 H 1.2148(5) -0.0086(3) 0.75967(16) 0.0420(15) Uiso 1.000000 R . .
C71 C 0.5212(4) -0.3049(3) 0.68919(15) 0.0301(12) Uani 1.000000 . . .
C51 C 0.5622(5) 0.3141(3) 0.83769(14) 0.0300(7) Uani 1.000000 . . .
H51a H 0.5989(5) 0.3474(3) 0.81652(14) 0.0360(8) Uiso 1.000000 R . .
H51b H 0.5845(5) 0.3416(3) 0.85895(14) 0.0360(8) Uiso 1.000000 R . .
C76 C 0.5132(5) -0.3904(4) 0.70531(18) 0.0412(15) Uani 1.000000 . . .
H76 H 0.5510(5) -0.4367(4) 0.69383(18) 0.0495(18) Uiso 1.000000 R . .
C29 C 0.4135(6) 0.3532(3) 0.72164(14) 0.0355(13) Uani 1.000000 . . .
H29 H 0.4741(6) 0.3379(3) 0.70401(14) 0.0426(16) Uiso 1.000000 R . .
C91 C 0.9010(5) -0.4508(4) 0.69261(17) 0.0412(14) Uani 1.000000 . . .
C79 C 1.1225(10) -0.1256(6) 0.6049(2) 0.034(3) Uani 0.604(5) . U 1
C84 C 1.1293(11) -0.0351(6) 0.5990(2) 0.052(3) Uani 0.604(5) G U 1
H84 H 1.0919(11) 0.0001(6) 0.6158(2) 0.062(4) Uiso 0.604(5) R . 1
C83 C 1.1922(11) 0.0028(5) 0.5681(3) 0.060(3) Uani 0.604(5) G U 1
H83 H 1.1968(11) 0.0633(5) 0.5642(3) 0.072(4) Uiso 0.604(5) R . 1
C82 C 1.2483(9) -0.0498(6) 0.5431(2) 0.051(3) Uani 0.604(5) G U 1
H82 H 1.2903(9) -0.0245(6) 0.5225(2) 0.061(4) Uiso 0.604(5) R . 1
C81 C 1.2414(8) -0.1403(6) 0.5490(2) 0.036(2) Uani 0.604(5) G U 1
H81 H 1.2789(8) -0.1755(6) 0.5323(2) 0.043(3) Uiso 0.604(5) R . 1
C80 C 1.1785(9) -0.1781(5) 0.5799(2) 0.031(2) Uani 0.604(5) G U 1
H80 H 1.1739(9) -0.2387(5) 0.5839(2) 0.037(3) Uiso 0.604(5) R . 1
C34 C 0.4121(6) 0.4926(4) 0.84304(15) 0.0396(14) Uani 1.000000 . . .
H34 H 0.4908(6) 0.4853(4) 0.83017(15) 0.0475(16) Uiso 1.000000 R . .
C73 C 0.3935(5) -0.2540(4) 0.73917(16) 0.0369(13) Uani 1.000000 . . .
H73 H 0.3513(5) -0.2084(4) 0.75021(16) 0.0442(16) Uiso 1.000000 R . .
C11 C -0.1394(6) 0.4312(4) 0.81914(17) 0.0446(14) Uani 1.000000 . U .
H11 H -0.1635(6) 0.4723(4) 0.79957(17) 0.0535(16) Uiso 1.000000 R . .
C59 C 0.7865(9) -0.0174(4) 0.5942(2) 0.032(3) Uani 0.604(5) . U 1
C60 C 0.8014(8) 0.0256(4) 0.55949(19) 0.047(2) Uani 0.604(5) G U 1
H60 H 0.7889(8) -0.0038(4) 0.53927(19) 0.057(3) Uiso 0.604(5) R . 1
C61 C 0.8349(9) 0.1124(4) 0.55494(17) 0.060(3) Uani 0.604(5) G U 1
H61 H 0.8448(9) 0.1411(4) 0.53168(17) 0.071(3) Uiso 0.604(5) R . 1
C62 C 0.8535(8) 0.1562(4) 0.5852(2) 0.057(3) Uani 0.604(5) G U 1
H62 H 0.8760(8) 0.2143(4) 0.5821(2) 0.068(3) Uiso 0.604(5) R . 1
C63 C 0.8387(10) 0.1132(7) 0.61991(19) 0.046(4) Uani 0.604(5) G U 1
H63 H 0.8512(10) 0.1425(7) 0.64013(19) 0.056(5) Uiso 0.604(5) R . 1
C64 C 0.8052(12) 0.0264(7) 0.62446(17) 0.037(3) Uani 0.604(5) G U 1
H64 H 0.7952(12) -0.0024(7) 0.64772(17) 0.044(4) Uiso 0.604(5) R . 1
C107 C 0.1931(6) 0.2566(4) 0.93287(15) 0.0458(16) Uani 1.000000 . . .
C2 C -0.0761(5) 0.1516(4) 0.78103(17) 0.0399(14) Uani 1.000000 . . .
H2 H -0.1398(5) 0.1417(4) 0.79910(17) 0.0479(16) Uiso 1.000000 R . .
C9 C -0.1420(6) 0.3866(4) 0.88272(18) 0.0471(14) Uani 1.000000 . U .
H9 H -0.1680(6) 0.3976(4) 0.90603(18) 0.0565(17) Uiso 1.000000 R . .
C52 C 0.6244(5) 0.2205(3) 0.84113(14) 0.0300(7) Uani 1.000000 . . .
H52a H 0.7167(5) 0.2197(3) 0.84813(14) 0.0360(8) Uiso 1.000000 R . .
H52b H 0.6200(5) 0.1965(3) 0.81807(14) 0.0360(8) Uiso 1.000000 R . .
C100 C 0.8253(7) -0.3132(4) 0.81572(18) 0.0516(16) Uani 1.000000 . . .
H100 H 0.8053(7) -0.3103(4) 0.84015(18) 0.062(2) Uiso 1.000000 R . .
C106 C 0.1469(6) 0.2839(5) 0.96520(16) 0.0494(16) Uani 1.000000 . . .
C112 C 0.5133(5) 0.1142(3) 0.72238(13) 0.0258(11) Uani 1.000000 . . .
H112 H 0.4806(5) 0.1716(3) 0.71585(13) 0.0310(13) Uiso 1.000000 R . .
C43 C 0.7417(5) -0.0633(4) 0.84596(16) 0.0400(14) Uani 1.000000 . . .
H43 H 0.7806(5) -0.0809(4) 0.82487(16) 0.0479(16) Uiso 1.000000 R . .
C103 C 1.1518(5) -0.2802(4) 0.66019(16) 0.0393(13) Uani 1.000000 . U .
H10a H 1.1523(5) -0.3191(4) 0.64129(16) 0.0471(16) Uiso 1.000000 R . .
H10b H 1.2417(5) -0.2637(4) 0.66331(16) 0.0471(16) Uiso 1.000000 R . .
C87 C 1.2540(5) -0.0324(3) 0.70831(17) 0.0388(14) Uani 1.000000 . . .
H87 H 1.3318(5) -0.0030(3) 0.70596(17) 0.0465(16) Uiso 1.000000 R . .
C101 C 0.9425(6) -0.3540(4) 0.80612(18) 0.0493(16) Uani 1.000000 . . .
H101 H 1.0033(6) -0.3768(4) 0.82392(18) 0.0591(19) Uiso 1.000000 R . .
C86 C 1.2113(5) -0.0727(3) 0.67985(16) 0.0355(13) Uani 1.000000 . . .
H86 H 1.2618(5) -0.0717(3) 0.65869(16) 0.0426(15) Uiso 1.000000 R . .
C111 C 0.4974(4) 0.0709(3) 0.75658(13) 0.0236(10) Uani 1.000000 . . .
C92 C 0.8166(6) -0.4980(4) 0.7151(2) 0.0518(17) Uani 1.000000 . . .
H92 H 0.7674(6) -0.4705(4) 0.7324(2) 0.062(2) Uiso 1.000000 R . .
C74 C 0.3901(6) -0.3393(4) 0.75508(17) 0.0438(15) Uani 1.000000 . . .
H74 H 0.3475(6) -0.3511(4) 0.77732(17) 0.0525(17) Uiso 1.000000 R . .
C33 C 0.3325(5) 0.4219(3) 0.85047(14) 0.0321(12) Uani 1.000000 . . .
C102 C 0.9708(6) -0.3615(4) 0.76922(17) 0.0439(15) Uani 1.000000 . . .
H102 H 1.0489(6) -0.3912(4) 0.76271(17) 0.0527(18) Uiso 1.000000 R . .
C96 C 0.9753(6) -0.4912(4) 0.6661(2) 0.0541(17) Uani 1.000000 . . .
H96 H 1.0328(6) -0.4596(4) 0.6507(2) 0.065(2) Uiso 1.000000 R . .
C98 C 0.7642(6) -0.2830(4) 0.75340(16) 0.0437(14) Uani 1.000000 . . .
H98 H 0.7025(6) -0.2590(4) 0.73600(16) 0.0524(17) Uiso 1.000000 R . .
C3 C -0.1038(6) 0.1379(4) 0.74559(18) 0.0470(16) Uani 1.000000 . . .
H3 H -0.1853(6) 0.1181(4) 0.73999(18) 0.0564(19) Uiso 1.000000 R . .
C36 C 0.2601(6) 0.5842(4) 0.87386(17) 0.0486(16) Uani 1.000000 . . .
H36 H 0.2366(6) 0.6380(4) 0.88207(17) 0.0584(19) Uiso 1.000000 R . .
C90 C 1.0201(5) -0.1156(3) 0.71455(14) 0.0306(12) Uani 1.000000 . . .
H90 H 0.9401(5) -0.1425(3) 0.71674(14) 0.0367(14) Uiso 1.000000 R . .
C40 C 0.6244(6) -0.0117(5) 0.90821(16) 0.0512(17) Uani 1.000000 . . .
H40 H 0.5846(6) 0.0044(5) 0.92942(16) 0.061(2) Uiso 1.000000 R . .
C93 C 0.8036(7) -0.5863(5) 0.7124(2) 0.066(2) Uani 1.000000 . . .
H93 H 0.7475(7) -0.6183(5) 0.7281(2) 0.079(2) Uiso 1.000000 R . .
C5 C 0.1088(5) 0.1846(3) 0.72675(14) 0.0351(12) Uani 1.000000 . . .
H5 H 0.1702(5) 0.1971(3) 0.70829(14) 0.0421(15) Uiso 1.000000 R . .
C35 C 0.3765(6) 0.5729(4) 0.85439(17) 0.0469(15) Uani 1.000000 . . .
H35 H 0.4303(6) 0.6195(4) 0.84901(17) 0.0563(18) Uiso 1.000000 R . .
C118 C 0.9660(5) -0.3492(4) 0.58728(17) 0.0427(14) Uani 1.000000 . . .
C97 C 0.8823(5) -0.3246(3) 0.74264(15) 0.0341(12) Uani 1.000000 . . .
C45 C 0.5967(11) 0.2082(9) 0.9145(3) 0.033(3) Uani 0.580(15) . U 1
C4 C -0.0105(6) 0.1536(4) 0.71871(17) 0.0459(15) Uani 1.000000 . . .
H4 H -0.0283(6) 0.1432(4) 0.69504(17) 0.0550(18) Uiso 1.000000 R . .
C6 C 0.1388(5) 0.1974(3) 0.76215(14) 0.0293(11) Uani 1.000000 . . .
H6 H 0.2204(5) 0.2176(3) 0.76740(14) 0.0351(14) Uiso 1.000000 R . .
C89 C 1.0660(5) -0.0763(3) 0.74315(15) 0.0349(13) Uani 1.000000 . . .
H89 H 1.0175(5) -0.0778(3) 0.76467(15) 0.0419(15) Uiso 1.000000 R . .
C8 C -0.0660(5) 0.3099(4) 0.87786(16) 0.0386(12) Uani 1.000000 . U .
H8 H -0.0432(5) 0.2693(4) 0.89770(16) 0.0463(15) Uiso 1.000000 R . .
C30 C 0.2971(6) 0.4008(3) 0.71129(15) 0.0384(13) Uani 1.000000 . . .
H30 H 0.2785(6) 0.4167(3) 0.68680(15) 0.0460(16) Uiso 1.000000 R . .
C78 C 0.5042(6) -0.1943(5) 0.62158(19) 0.0620(19) Uani 1.000000 . U .
H78a H 0.4679(6) -0.2172(5) 0.60068(19) 0.074(2) Uiso 1.000000 R . .
H78b H 0.4304(6) -0.1800(5) 0.63728(19) 0.074(2) Uiso 1.000000 R . .
C113 C 0.5833(5) 0.0638(3) 0.69812(14) 0.0300(12) Uani 1.000000 . . .
H113 H 0.6020(5) 0.0853(3) 0.67424(14) 0.0360(14) Uiso 1.000000 R . .
C77 C 0.5630(8) -0.1180(6) 0.6096(3) 0.086(3) Uani 1.000000 . U .
H77a H 0.5505(8) -0.0780(6) 0.6280(3) 0.103(3) Uiso 1.000000 R . .
H77b H 0.5178(8) -0.0910(6) 0.5878(3) 0.103(3) Uiso 1.000000 R . .
C10 C -0.1781(6) 0.4448(4) 0.85412(18) 0.0475(14) Uani 1.000000 . U .
H10 H -0.2301(6) 0.4950(4) 0.85792(18) 0.0570(17) Uiso 1.000000 R . .
C25 C -0.0137(19) 0.1044(13) 0.8642(5) 0.0300(7) Uani 0.500000 . U 1
H25a H -0.0981(19) 0.1297(13) 0.8720(5) 0.0360(8) Uiso 0.500000 R . 1
H25b H -0.0316(19) 0.0605(13) 0.8484(5) 0.0360(8) Uiso 0.500000 R . 1
C46 C 0.5312(12) 0.2792(8) 0.9278(3) 0.037(3) Uani 0.580(15) . U 1
H46 H 0.4468(12) 0.2979(8) 0.9193(3) 0.044(3) Uiso 0.580(15) R . 1
C119 C 1.0373(6) -0.3801(4) 0.55889(18) 0.0472(15) Uani 1.000000 . . .
C47 C 0.5886(13) 0.3234(9) 0.9537(3) 0.054(3) Uani 0.580(15) . U 1
H47 H 0.5446(13) 0.3714(9) 0.9627(3) 0.065(4) Uiso 0.580(15) R . 1
C105 C 0.1056(7) 0.3076(5) 0.99292(18) 0.063(2) Uani 1.000000 . . .
C42 C 0.7515(6) -0.1177(5) 0.87782(19) 0.0583(19) Uani 1.000000 . . .
H42 H 0.7986(6) -0.1718(5) 0.87846(19) 0.070(2) Uiso 1.000000 R . .
C31 C 0.2083(6) 0.4245(3) 0.73762(15) 0.0357(13) Uani 1.000000 . . .
H31 H 0.1292(6) 0.4561(3) 0.73087(15) 0.0428(15) Uiso 1.000000 R . .
C37 C 0.1802(6) 0.5161(4) 0.88095(17) 0.0483(16) Uani 1.000000 . . .
H37 H 0.1008(6) 0.5243(4) 0.89342(17) 0.0580(19) Uiso 1.000000 R . .
C65 C 0.5699(7) -0.3660(4) 0.6200(2) 0.036(2) Uani 0.604(5) . U 1
C66 C 0.6615(6) -0.4368(5) 0.6184(2) 0.040(3) Uani 0.604(5) G U 1
H66 H 0.7461(6) -0.4352(5) 0.6279(2) 0.049(3) Uiso 0.604(5) R . 1
C67 C 0.6268(7) -0.5100(5) 0.6027(2) 0.055(3) Uani 0.604(5) G U 1
H67 H 0.6881(7) -0.5573(5) 0.6016(2) 0.066(3) Uiso 0.604(5) R . 1
C68 C 0.5004(7) -0.5123(5) 0.5885(2) 0.060(3) Uani 0.604(5) G U 1
H68 H 0.4772(7) -0.5612(5) 0.5779(2) 0.072(3) Uiso 0.604(5) R . 1
C69 C 0.4088(6) -0.4415(6) 0.5900(2) 0.069(3) Uani 0.604(5) G U 1
H69 H 0.3243(6) -0.4431(6) 0.5805(2) 0.083(4) Uiso 0.604(5) R . 1
C70 C 0.4436(7) -0.3684(5) 0.6058(2) 0.058(3) Uani 0.604(5) G U 1
H70 H 0.3823(7) -0.3210(5) 0.6068(2) 0.070(3) Uiso 0.604(5) R . 1
C94 C 0.8739(9) -0.6253(5) 0.6867(3) 0.079(3) Uani 1.000000 . . .
H94 H 0.8638(9) -0.6841(5) 0.6845(3) 0.094(3) Uiso 1.000000 R . .
C50 C 0.7227(11) 0.1809(9) 0.9276(3) 0.040(3) Uani 0.580(15) . U 1
H50 H 0.7679(11) 0.1329(9) 0.9189(3) 0.048(3) Uiso 0.580(15) R . 1
C123 C -0.0381(8) 0.2343(6) 1.0596(2) 0.080(2) Uani 1.000000 . . .
H12a H -0.0772(8) 0.2475(6) 1.0822(2) 0.120(4) Uiso 1.000000 R . .
H12b H -0.1045(8) 0.2147(6) 1.0446(2) 0.120(4) Uiso 1.000000 R . .
H12c H 0.0315(8) 0.1890(6) 1.0641(2) 0.120(4) Uiso 1.000000 R . .
C75 C 0.4492(6) -0.4070(4) 0.73831(18) 0.0454(15) Uani 1.000000 . . .
H75 H 0.4461(6) -0.4644(4) 0.74922(18) 0.0545(18) Uiso 1.000000 R . .
C104 C 1.1016(5) -0.3256(4) 0.69509(18) 0.0450(15) Uani 1.000000 . U .
H10c H 1.1253(5) -0.2940(4) 0.71506(18) 0.0540(18) Uiso 1.000000 R . .
H10d H 1.1439(5) -0.3843(4) 0.69915(18) 0.0540(18) Uiso 1.000000 R . .
C126 C 1.2556(9) -0.5435(5) 0.4966(3) 0.095(3) Uani 1.000000 . . .
H12d H 1.3033(9) -0.5552(5) 0.4749(3) 0.143(5) Uiso 1.000000 R . .
H12e H 1.3134(9) -0.5561(5) 0.5172(3) 0.143(5) Uiso 1.000000 R . .
H12f H 1.1815(9) -0.5797(5) 0.4997(3) 0.143(5) Uiso 1.000000 R . .
C41 C 0.6921(6) -0.0928(5) 0.90882(19) 0.069(2) Uani 1.000000 . . .
H41 H 0.6974(6) -0.1306(5) 0.93030(19) 0.083(3) Uiso 1.000000 R . .
C19 C 0.3095(7) -0.0182(4) 0.92820(13) 0.0232(19) Uani 0.500000 . U 1
C20 C 0.3413(7) 0.0316(3) 0.95559(17) 0.034(2) Uani 0.500000 G U 1
H20 H 0.3241(7) 0.0920(3) 0.95253(17) 0.041(3) Uiso 0.500000 R . 1
C21 C 0.3990(8) -0.0090(4) 0.98757(15) 0.044(3) Uani 0.500000 G U 1
H21 H 0.4203(8) 0.0243(4) 1.00589(15) 0.053(3) Uiso 0.500000 R . 1
C22 C 0.4248(7) -0.0994(4) 0.99215(14) 0.040(2) Uani 0.500000 G U 1
H22 H 0.4633(7) -0.1266(4) 1.01355(14) 0.048(3) Uiso 0.500000 R . 1
C23 C 0.3929(8) -0.1492(3) 0.96476(18) 0.039(2) Uani 0.500000 G U 1
H23 H 0.4101(8) -0.2097(3) 0.96783(18) 0.047(3) Uiso 0.500000 R . 1
C24 C 0.3353(8) -0.1086(4) 0.93279(16) 0.036(3) Uani 0.500000 G U 1
H24 H 0.3139(8) -0.1419(4) 0.91446(16) 0.043(3) Uiso 0.500000 R . 1
C53 C 0.7347(5) -0.1599(4) 0.55337(12) 0.0304(19) Uani 0.604(5) . U 1
C58 C 0.6181(4) -0.1595(4) 0.53374(15) 0.038(2) Uani 0.604(5) G U 1
H58 H 0.5372(4) -0.1442(4) 0.54423(15) 0.046(3) Uiso 0.604(5) R . 1
C57 C 0.6225(5) -0.1822(5) 0.49842(14) 0.047(2) Uani 0.604(5) G U 1
H57 H 0.5446(5) -0.1820(5) 0.48528(14) 0.056(3) Uiso 0.604(5) R . 1
C56 C 0.7435(6) -0.2051(4) 0.48275(12) 0.044(2) Uani 0.604(5) G U 1
H56 H 0.7464(6) -0.2203(4) 0.45912(12) 0.052(3) Uiso 0.604(5) R . 1
C55 C 0.8600(5) -0.2054(5) 0.50238(16) 0.038(2) Uani 0.604(5) G U 1
H55 H 0.9409(5) -0.2208(5) 0.49189(16) 0.045(3) Uiso 0.604(5) R . 1
C54 C 0.8556(4) -0.1828(4) 0.53770(16) 0.035(2) Uani 0.604(5) G U 1
H54 H 0.9336(4) -0.1830(4) 0.55084(16) 0.042(3) Uiso 0.604(5) R . 1
C95 C 0.9608(7) -0.5794(5) 0.6635(2) 0.067(2) Uani 1.000000 . . .
H95 H 1.0090(7) -0.6078(5) 0.6462(2) 0.081(3) Uiso 1.000000 R . .
C26 C 0.0646(9) 0.0593(7) 0.8984(3) 0.0300(7) Uani 0.500000 . . 1
H26a H 0.0299(9) 0.0030(7) 0.9065(3) 0.0360(8) Uiso 0.500000 R . 1
H26b H 0.0555(9) 0.0957(7) 0.9181(3) 0.0360(8) Uiso 0.500000 R . 1
C121 C -0.1029(10) 0.4213(7) 1.0276(2) 0.105(3) Uani 1.000000 . . .
H12g H -0.0664(10) 0.4728(7) 1.0153(2) 0.157(5) Uiso 1.000000 R . .
H12h H -0.1699(10) 0.4022(7) 1.0126(2) 0.157(5) Uiso 1.000000 R . .
H12i H -0.1414(10) 0.4346(7) 1.0503(2) 0.157(5) Uiso 1.000000 R . .
C13 C 0.2297(6) -0.0537(3) 0.85789(16) 0.0184(18) Uani 0.500000 . U 1
C18 C 0.3453(5) -0.0819(4) 0.84087(18) 0.023(2) Uani 0.500000 G U 1
H18 H 0.4220(5) -0.0521(4) 0.84228(18) 0.027(3) Uiso 0.500000 R . 1
C17 C 0.3463(5) -0.1547(4) 0.82173(17) 0.026(2) Uani 0.500000 G U 1
H17 H 0.4237(5) -0.1735(4) 0.81035(17) 0.031(2) Uiso 0.500000 R . 1
C16 C 0.2317(6) -0.1992(3) 0.81962(16) 0.028(2) Uani 0.500000 G U 1
H16 H 0.2324(6) -0.2479(3) 0.80682(16) 0.033(2) Uiso 0.500000 R . 1
C15 C 0.1161(5) -0.1710(4) 0.83665(17) 0.0240(19) Uani 0.500000 G U 1
H15 H 0.0395(5) -0.2009(4) 0.83523(17) 0.029(2) Uiso 0.500000 R . 1
C14 C 0.1151(5) -0.0983(4) 0.85578(16) 0.0231(19) Uani 0.500000 G U 1
H14 H 0.0378(5) -0.0794(4) 0.86717(16) 0.028(2) Uiso 0.500000 R . 1
C125 C 1.0824(9) -0.3993(5) 0.4527(2) 0.084(3) Uani 1.000000 . . .
H12j H 1.1291(9) -0.4109(5) 0.4308(2) 0.125(4) Uiso 1.000000 R . .
H12k H 1.0072(9) -0.4346(5) 0.4558(2) 0.125(4) Uiso 1.000000 R . .
H12l H 1.0528(9) -0.3385(5) 0.4509(2) 0.125(4) Uiso 1.000000 R . .
C122 C 0.1607(10) 0.3687(6) 1.0653(2) 0.097(3) Uani 1.000000 . . .
H12m H 0.1975(10) 0.4204(6) 1.0533(2) 0.146(4) Uiso 1.000000 R . .
H12n H 0.1224(10) 0.3813(6) 1.0881(2) 0.146(4) Uiso 1.000000 R . .
H12o H 0.2295(10) 0.3228(6) 1.0696(2) 0.146(4) Uiso 1.000000 R . .
C124 C 1.3389(10) -0.3570(6) 0.4879(3) 0.108(4) Uani 1.000000 . . .
H12p H 1.3881(10) -0.3679(6) 0.4663(3) 0.162(5) Uiso 1.000000 R . .
H12q H 1.3080(10) -0.2964(6) 0.4861(3) 0.162(5) Uiso 1.000000 R . .
H12r H 1.3951(10) -0.3708(6) 0.5088(3) 0.162(5) Uiso 1.000000 R . .
C49 C 0.7827(12) 0.2246(10) 0.9538(3) 0.054(3) Uani 0.580(15) . U 1
H49 H 0.8671(12) 0.2066(10) 0.9626(3) 0.065(4) Uiso 0.580(15) R . 1
C48 C 0.7145(13) 0.2928(9) 0.9657(3) 0.057(3) Uani 0.580(15) . U 1
H48 H 0.7537(13) 0.3218(9) 0.9831(3) 0.068(4) Uiso 0.580(15) R . 1
C26a C 0.0823(9) 0.0337(7) 0.8621(3) 0.0300(7) Uani 0.500000 . . -1
H26c H 0.1021(9) 0.0203(7) 0.8376(3) 0.0360(8) Uiso 0.500000 R . -1
H26d H 0.0360(9) -0.0144(7) 0.8745(3) 0.0360(8) Uiso 0.500000 R . -1
C13a C 0.3265(7) -0.0543(4) 0.8861(2) 0.034(2) Uani 0.500000 . U -1
C14a C 0.3681(8) -0.0807(4) 0.85294(17) 0.045(3) Uani 0.500000 G U -1
H14a H 0.3534(8) -0.0432(4) 0.83164(17) 0.054(4) Uiso 0.500000 R . -1
C15a C 0.4317(8) -0.1630(5) 0.8516(2) 0.053(3) Uani 0.500000 G U -1
H15a H 0.4596(8) -0.1807(5) 0.8294(2) 0.063(3) Uiso 0.500000 R . -1
C16a C 0.4537(8) -0.2191(4) 0.8834(2) 0.056(3) Uani 0.500000 G U -1
H16a H 0.4962(8) -0.2742(4) 0.8825(2) 0.067(4) Uiso 0.500000 R . -1
C17a C 0.4120(9) -0.1927(4) 0.9166(2) 0.055(3) Uani 0.500000 G U -1
H17a H 0.4267(9) -0.2302(4) 0.9379(2) 0.066(4) Uiso 0.500000 R . -1
C18a C 0.3484(8) -0.1103(5) 0.91797(17) 0.047(3) Uani 0.500000 G U -1
H18a H 0.3206(8) -0.0927(5) 0.94018(17) 0.056(4) Uiso 0.500000 R . -1
C19a C 0.1783(7) 0.0479(5) 0.93344(14) 0.033(2) Uani 0.500000 . U -1
C20a C 0.2662(6) 0.0737(5) 0.95820(18) 0.042(3) Uani 0.500000 G U -1
H20a H 0.3489(6) 0.0918(5) 0.95040(18) 0.050(3) Uiso 0.500000 R . -1
C21a C 0.2306(8) 0.0725(5) 0.99461(16) 0.053(3) Uani 0.500000 G U -1
H21a H 0.2894(8) 0.0898(5) 1.01117(16) 0.064(4) Uiso 0.500000 R . -1
C22a C 0.1071(9) 0.0455(6) 1.00626(14) 0.061(3) Uani 0.500000 G U -1
H22a H 0.0832(9) 0.0447(6) 1.03062(14) 0.073(4) Uiso 0.500000 R . -1
C23a C 0.0191(6) 0.0197(6) 0.9815(2) 0.060(3) Uani 0.500000 G U -1
H23a H -0.0635(6) 0.0016(6) 0.9893(2) 0.072(4) Uiso 0.500000 R . -1
C24a C 0.0548(6) 0.0209(5) 0.94509(18) 0.046(3) Uani 0.500000 G U -1
H24a H -0.0041(6) 0.0036(5) 0.92852(18) 0.055(3) Uiso 0.500000 R . -1
C45a C 0.6014(9) 0.1762(8) 0.9202(3) 0.024(3) Uani 0.420(15) . U 2
C46a C 0.5337(8) 0.2444(8) 0.9357(3) 0.036(4) Uani 0.420(15) G U 2
H46a H 0.4531(8) 0.2682(8) 0.9260(3) 0.043(4) Uiso 0.420(15) R . 2
C47a C 0.5865(9) 0.2770(8) 0.9656(3) 0.045(4) Uani 0.420(15) G U 2
H47a H 0.5412(9) 0.3226(8) 0.9759(3) 0.054(4) Uiso 0.420(15) R . 2
C48a C 0.7070(9) 0.2413(8) 0.9800(3) 0.044(4) Uani 0.420(15) G U 2
H48a H 0.7423(9) 0.2631(8) 1.0000(3) 0.053(5) Uiso 0.420(15) R . 2
C49a C 0.7747(7) 0.1731(8) 0.9646(3) 0.036(3) Uani 0.420(15) G U 2
H49a H 0.8553(7) 0.1493(8) 0.9742(3) 0.043(4) Uiso 0.420(15) R . 2
C50a C 0.7219(9) 0.1405(7) 0.9347(3) 0.030(3) Uani 0.420(15) G U 2
H50a H 0.7672(9) 0.0949(7) 0.9243(3) 0.036(4) Uiso 0.420(15) R . 2
C65a C 0.5737(11) -0.3928(6) 0.6299(3) 0.031(3) Uani 0.396(5) . U 2
C66a C 0.6715(8) -0.4595(8) 0.6273(4) 0.043(4) Uani 0.396(5) G U 2
H66a H 0.7591(8) -0.4508(8) 0.6327(4) 0.051(5) Uiso 0.396(5) R . 2
C67a C 0.6385(10) -0.5392(7) 0.6168(4) 0.050(4) Uani 0.396(5) G U 2
H67a H 0.7039(10) -0.5839(7) 0.6151(4) 0.060(4) Uiso 0.396(5) R . 2
C68a C 0.5076(11) -0.5523(6) 0.6088(3) 0.055(4) Uani 0.396(5) G U 2
H68a H 0.4855(11) -0.6056(6) 0.6018(3) 0.066(4) Uiso 0.396(5) R . 2
C69a C 0.4098(8) -0.4855(7) 0.6115(3) 0.050(3) Uani 0.396(5) G U 2
H69a H 0.3222(8) -0.4943(7) 0.6061(3) 0.060(4) Uiso 0.396(5) R . 2
C70a C 0.4428(9) -0.4058(6) 0.6220(3) 0.043(3) Uani 0.396(5) G U 2
H70a H 0.3774(9) -0.3612(6) 0.6237(3) 0.052(4) Uiso 0.396(5) R . 2
C53a C 0.8278(12) -0.1489(9) 0.5513(2) 0.055(4) Uani 0.396(5) . U 2
C58a C 0.7863(14) -0.2188(9) 0.5345(3) 0.076(5) Uani 0.396(5) G U 2
H58a H 0.7246(14) -0.2551(9) 0.5460(3) 0.092(6) Uiso 0.396(5) R . 2
C57a C 0.8369(16) -0.2344(9) 0.5006(4) 0.090(7) Uani 0.396(5) G U 2
H57a H 0.8091(16) -0.2811(9) 0.4894(4) 0.108(8) Uiso 0.396(5) R . 2
C56a C 0.9290(14) -0.1801(10) 0.4835(3) 0.086(6) Uani 0.396(5) G U 2
H56a H 0.9629(14) -0.1905(10) 0.4609(3) 0.104(7) Uiso 0.396(5) R . 2
C55a C 0.9706(11) -0.1102(10) 0.5003(3) 0.081(5) Uani 0.396(5) G U 2
H55a H 1.0322(11) -0.0739(10) 0.4889(3) 0.097(6) Uiso 0.396(5) R . 2
C54a C 0.9200(12) -0.0946(8) 0.5342(3) 0.068(5) Uani 0.396(5) G U 2
H54a H 0.9478(12) -0.0479(8) 0.5455(3) 0.081(6) Uiso 0.396(5) R . 2
C59a C 0.7674(16) -0.0130(6) 0.5957(4) 0.040(4) Uani 0.396(5) . U 2
C60a C 0.7115(13) 0.0399(7) 0.5661(3) 0.054(4) Uani 0.396(5) G U 2
H60a H 0.6681(13) 0.0149(7) 0.5482(3) 0.065(4) Uiso 0.396(5) R . 2
C61a C 0.7203(14) 0.1302(7) 0.5634(3) 0.066(4) Uani 0.396(5) G U 2
H61a H 0.6829(14) 0.1657(7) 0.5436(3) 0.079(5) Uiso 0.396(5) R . 2
C62a C 0.7851(13) 0.1676(7) 0.5902(4) 0.055(4) Uani 0.396(5) G U 2
H62a H 0.7910(13) 0.2280(7) 0.5883(4) 0.066(5) Uiso 0.396(5) R . 2
C63a C 0.8411(15) 0.1146(10) 0.6197(3) 0.045(5) Uani 0.396(5) G U 2
H63a H 0.8844(15) 0.1396(10) 0.6376(3) 0.054(7) Uiso 0.396(5) R . 2
C64a C 0.8322(18) 0.0243(9) 0.6224(3) 0.028(4) Uani 0.396(5) G U 2
H64a H 0.8696(18) -0.0111(9) 0.6422(3) 0.034(4) Uiso 0.396(5) R . 2
C79a C 1.1208(17) -0.1479(10) 0.6059(3) 0.036(4) Uani 0.396(5) . U 2
C84a C 1.1218(17) -0.0582(10) 0.5957(4) 0.049(4) Uani 0.396(5) G U 2
H84a H 1.0799(17) -0.0191(10) 0.6102(4) 0.059(5) Uiso 0.396(5) R . 2
C83a C 1.1853(16) -0.0268(8) 0.5638(4) 0.056(4) Uani 0.396(5) G U 2
H83a H 1.1859(16) 0.0332(8) 0.5570(4) 0.067(5) Uiso 0.396(5) R . 2
C82a C 1.2478(14) -0.0853(9) 0.5421(3) 0.044(4) Uani 0.396(5) G U 2
H82a H 1.2903(14) -0.0643(9) 0.5208(3) 0.053(5) Uiso 0.396(5) R . 2
C81a C 1.2468(14) -0.1750(9) 0.5524(3) 0.043(4) Uani 0.396(5) G U 2
H81a H 1.2887(14) -0.2141(9) 0.5378(3) 0.052(5) Uiso 0.396(5) R . 2
C80a C 1.1834(16) -0.2063(8) 0.5842(4) 0.039(4) Uani 0.396(5) G U 2
H80a H 1.1827(16) -0.2663(8) 0.5911(4) 0.047(5) Uiso 0.396(5) R . 2
C25a C -0.0031(19) 0.1147(12) 0.8607(5) 0.0300(7) Uani 0.500000 . U -1
H25c H -0.0237(19) 0.1290(12) 0.8850(5) 0.0360(8) Uiso 0.500000 R . -1
H25d H -0.0854(19) 0.1081(12) 0.8483(5) 0.0360(8) Uiso 0.500000 R . -1


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P2 2.3542(13) . ?
Ru1 P4 2.3586(14) . ?
Ru1 P3 2.3646(14) . ?
Ru1 P1 2.3773(13) . ?
Ru1 C109 2.046(5) . ?
Ru1 C108 2.051(5) . ?
Ru2 P7 2.3542(14) . ?
Ru2 P6 2.3560(15) . ?
Ru2 P8 2.3528(16) . ?
Ru2 P5 2.3463(16) . ?
Ru2 C116 2.047(5) . ?
Ru2 C117 2.037(5) . ?
P2 C19 1.885(5) . ?
P2 C26 1.795(9) . ?
P2 C13 1.933(4) . ?
P2 C26a 1.818(10) . ?
P2 C13a 1.728(5) . ?
P2 C19a 1.857(5) . ?
S1 C114 1.742(5) . ?
S1 C111 1.744(5) . ?
P4 C39 1.825(6) . ?
P4 C52 1.843(5) . ?
P4 C45 1.866(11) . ?
P4 C45a 1.859(7) . ?
P3 C27 1.839(5) . ?
P3 C51 1.851(5) . ?
P3 C33 1.834(5) . ?
P1 C7 1.842(5) . ?
P1 C1 1.838(5) . ?
P1 C25 1.967(14) . ?
P1 C25a 1.741(14) . ?
P7 C85 1.833(5) . ?
P7 C79 1.906(6) . ?
P7 C103 1.830(5) . ?
P7 C79a 1.760(10) . ?
P6 C71 1.829(5) . ?
P6 C78 1.845(7) . ?
P6 C65 1.780(6) . ?
P6 C65a 1.935(8) . ?
P8 C91 1.842(6) . ?
P8 C97 1.829(6) . ?
P8 C104 1.866(6) . ?
P5 C59 1.828(7) . ?
P5 C77 1.863(8) . ?
P5 C53 1.808(4) . ?
P5 C53a 2.001(8) . ?
P5 C59a 1.848(10) . ?
Si12 C105 1.836(6) . ?
Si12 C123 1.832(8) . ?
Si12 C121 1.858(9) . ?
Si12 C122 1.856(9) . ?
Si13 C120 1.831(7) . ?
Si13 C126 1.853(8) . ?
Si13 C125 1.869(9) . ?
Si13 C124 1.851(9) . ?
C109 C110 1.225(6) . ?
C27 C32 1.397(7) . ?
C27 C28 1.389(6) . ?
C32 C31 1.369(7) . ?
C110 C111 1.412(6) . ?
C115 C116 1.223(7) . ?
C115 C114 1.417(7) . ?
C7 C12 1.377(7) . ?
C7 C8 1.405(7) . ?
C38 C33 1.383(7) . ?
C38 C37 1.392(7) . ?
C120 C119 1.219(8) . ?
C28 C29 1.385(7) . ?
C99 C100 1.352(9) . ?
C99 C98 1.386(8) . ?
C1 C2 1.398(7) . ?
C1 C6 1.388(7) . ?
C39 C44 1.405(7) . ?
C39 C40 1.395(8) . ?
C44 C43 1.380(7) . ?
C117 C118 1.227(7) . ?
C85 C86 1.395(7) . ?
C85 C90 1.405(7) . ?
C12 C11 1.396(8) . ?
C72 C71 1.396(7) . ?
C72 C73 1.379(7) . ?
C108 C107 1.208(7) . ?
C114 C113 1.364(7) . ?
C88 C87 1.370(8) . ?
C88 C89 1.384(7) . ?
C71 C76 1.388(7) . ?
C51 C52 1.527(7) . ?
C76 C75 1.382(8) . ?
C29 C30 1.380(8) . ?
C91 C92 1.369(8) . ?
C91 C96 1.406(8) . ?
C79 C84 1.3900 . ?
C79 C80 1.3900 . ?
C84 C83 1.3900 . ?
C83 C82 1.3900 . ?
C82 C81 1.3900 . ?
C81 C80 1.3900 . ?
C34 C33 1.395(7) . ?
C34 C35 1.375(8) . ?
C73 C74 1.379(8) . ?
C11 C10 1.383(8) . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C107 C106 1.379(7) . ?
C2 C3 1.386(8) . ?
C9 C8 1.395(8) . ?
C9 C10 1.345(9) . ?
C100 C101 1.368(9) . ?
C106 C105 1.191(8) . ?
C112 C111 1.375(7) . ?
C112 C113 1.408(6) . ?
C43 C42 1.368(8) . ?
C103 C104 1.498(8) . ?
C87 C86 1.368(8) . ?
C101 C102 1.409(9) . ?
C92 C93 1.389(9) . ?
C74 C75 1.373(8) . ?
C102 C97 1.385(8) . ?
C96 C95 1.389(9) . ?
C98 C97 1.395(8) . ?
C3 C4 1.375(9) . ?
C36 C35 1.384(8) . ?
C36 C37 1.363(8) . ?
C90 C89 1.375(7) . ?
C40 C41 1.383(10) . ?
C93 C94 1.353(11) . ?
C5 C4 1.372(8) . ?
C5 C6 1.386(7) . ?
C118 C119 1.380(8) . ?
C45 C46 1.378(14) . ?
C45 C50 1.391(14) . ?
C30 C31 1.382(7) . ?
C78 C77 1.376(10) . ?
C25 C26 1.57(2) . ?
C46 C47 1.389(15) . ?
C47 C48 1.387(17) . ?
C42 C41 1.371(10) . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C94 C95 1.390(11) . ?
C50 C49 1.404(15) . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C53 C58 1.3900 . ?
C53 C54 1.3900 . ?
C58 C57 1.3900 . ?
C57 C56 1.3900 . ?
C56 C55 1.3900 . ?
C55 C54 1.3900 . ?
C13 C18 1.3900 . ?
C13 C14 1.3900 . ?
C18 C17 1.3900 . ?
C17 C16 1.3900 . ?
C16 C15 1.3900 . ?
C15 C14 1.3900 . ?
C49 C48 1.333(16) . ?
C26a C25a 1.47(2) . ?
C13a C14a 1.3900 . ?
C13a C18a 1.3900 . ?
C14a C15a 1.3900 . ?
C15a C16a 1.3900 . ?
C16a C17a 1.3900 . ?
C17a C18a 1.3900 . ?
C19a C20a 1.3900 . ?
C19a C24a 1.3900 . ?
C20a C21a 1.3900 . ?
C21a C22a 1.3900 . ?
C22a C23a 1.3900 . ?
C23a C24a 1.3900 . ?
C45a C46a 1.3900 . ?
C45a C50a 1.3900 . ?
C46a C47a 1.3900 . ?
C47a C48a 1.3900 . ?
C48a C49a 1.3900 . ?
C49a C50a 1.3900 . ?
C65a C66a 1.3900 . ?
C65a C70a 1.3900 . ?
C66a C67a 1.3900 . ?
C67a C68a 1.3900 . ?
C68a C69a 1.3900 . ?
C69a C70a 1.3900 . ?
C53a C58a 1.3900 . ?
C53a C54a 1.3900 . ?
C58a C57a 1.3900 . ?
C57a C56a 1.3900 . ?
C56a C55a 1.3900 . ?
C55a C54a 1.3900 . ?
C59a C60a 1.3900 . ?
C59a C64a 1.3900 . ?
C60a C61a 1.3900 . ?
C61a C62a 1.3900 . ?
C62a C63a 1.3900 . ?
C63a C64a 1.3900 . ?
C79a C84a 1.3900 . ?
C79a C80a 1.3900 . ?
C84a C83a 1.3900 . ?
C83a C82a 1.3900 . ?
C82a C81a 1.3900 . ?
C81a C80a 1.3900 . ?

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
P4 Ru1 P2 96.40(5) . . ?
P3 Ru1 P2 178.80(5) . . ?
P3 Ru1 P4 82.62(5) . . ?
P1 Ru1 P2 82.36(5) . . ?
P1 Ru1 P4 173.87(5) . . ?
P1 Ru1 P3 98.69(5) . . ?
C109 Ru1 P2 93.00(13) . . ?
C109 Ru1 P4 80.61(13) . . ?
C109 Ru1 P3 87.53(12) . . ?
C109 Ru1 P1 93.43(12) . . ?
C108 Ru1 P2 86.54(16) . . ?
C108 Ru1 P4 98.19(15) . . ?
C108 Ru1 P3 92.90(16) . . ?
C108 Ru1 P1 87.74(15) . . ?
C108 Ru1 C109 178.7(2) . . ?
P6 Ru2 P7 179.37(6) . . ?
P8 Ru2 P7 81.36(5) . . ?
P8 Ru2 P6 99.27(5) . . ?
P5 Ru2 P7 97.02(5) . . ?
P5 Ru2 P6 82.35(5) . . ?
P5 Ru2 P8 178.31(5) . . ?
C116 Ru2 P7 96.16(14) . . ?
C116 Ru2 P6 83.85(14) . . ?
C116 Ru2 P8 96.36(15) . . ?
C116 Ru2 P5 84.25(15) . . ?
C117 Ru2 P7 83.39(15) . . ?
C117 Ru2 P6 96.54(15) . . ?
C117 Ru2 P8 88.91(16) . . ?
C117 Ru2 P5 90.45(16) . . ?
C117 Ru2 C116 174.6(2) . . ?
C26 P2 C19 101.7(4) . . ?
C13 P2 C19 96.7(3) . . ?
C13 P2 C26 100.5(4) . . ?
C26a P2 Ru1 103.3(3) . . ?
C13a P2 Ru1 125.0(3) . . ?
C13a P2 C26a 106.5(4) . . ?
C19a P2 Ru1 112.9(2) . . ?
C19a P2 C26a 102.2(4) . . ?
C19a P2 C13a 104.6(3) . . ?
C111 S1 C114 92.9(2) . . ?
C39 P4 Ru1 121.00(16) . . ?
C52 P4 Ru1 105.50(17) . . ?
C52 P4 C39 102.1(2) . . ?
C27 P3 Ru1 119.46(15) . . ?
C51 P3 Ru1 108.61(17) . . ?
C51 P3 C27 103.0(2) . . ?
C33 P3 Ru1 124.01(17) . . ?
C33 P3 C27 98.0(2) . . ?
C33 P3 C51 100.5(2) . . ?
C7 P1 Ru1 121.73(16) . . ?
C1 P1 Ru1 121.45(16) . . ?
C1 P1 C7 100.8(2) . . ?
C25a P1 Ru1 107.5(7) . . ?
C25a P1 C7 101.1(7) . . ?
C25a P1 C1 100.6(7) . . ?
C85 P7 Ru2 121.08(17) . . ?
C103 P7 Ru2 105.30(18) . . ?
C103 P7 C85 98.5(2) . . ?
C71 P6 Ru2 119.76(17) . . ?
C78 P6 Ru2 107.8(2) . . ?
C78 P6 C71 102.4(3) . . ?
C91 P8 Ru2 118.5(2) . . ?
C97 P8 Ru2 123.33(18) . . ?
C97 P8 C91 100.7(3) . . ?
C104 P8 Ru2 109.1(2) . . ?
C104 P8 C91 102.5(3) . . ?
C104 P8 C97 99.3(3) . . ?
C77 P5 Ru2 104.2(3) . . ?
C53 P5 C59 104.6(3) . . ?
C59a P5 C53a 94.7(6) . . ?
C123 Si12 C105 109.4(4) . . ?
C121 Si12 C105 109.7(4) . . ?
C121 Si12 C123 109.8(4) . . ?
C122 Si12 C105 109.1(4) . . ?
C122 Si12 C123 108.8(4) . . ?
C122 Si12 C121 110.0(5) . . ?
C126 Si13 C120 109.5(4) . . ?
C125 Si13 C120 108.8(4) . . ?
C125 Si13 C126 110.7(4) . . ?
C124 Si13 C120 108.1(4) . . ?
C124 Si13 C126 109.3(4) . . ?
C124 Si13 C125 110.3(5) . . ?
C110 C109 Ru1 174.8(4) . . ?
C32 C27 P3 119.3(4) . . ?
C28 C27 P3 122.6(4) . . ?
C28 C27 C32 118.1(5) . . ?
C31 C32 C27 121.5(5) . . ?
C111 C110 C109 177.7(5) . . ?
C114 C115 C116 175.9(6) . . ?
C12 C7 P1 122.2(4) . . ?
C8 C7 P1 119.0(4) . . ?
C8 C7 C12 118.8(5) . . ?
C37 C38 C33 120.4(5) . . ?
C119 C120 Si13 172.2(7) . . ?
C29 C28 C27 120.3(5) . . ?
C98 C99 C100 120.9(6) . . ?
C2 C1 P1 120.5(4) . . ?
C6 C1 P1 120.6(4) . . ?
C6 C1 C2 118.8(5) . . ?
C115 C116 Ru2 173.8(5) . . ?
C44 C39 P4 122.0(4) . . ?
C40 C39 P4 121.2(4) . . ?
C40 C39 C44 116.8(5) . . ?
C43 C44 C39 121.4(5) . . ?
C118 C117 Ru2 171.5(5) . . ?
C86 C85 P7 122.7(4) . . ?
C90 C85 P7 119.1(4) . . ?
C90 C85 C86 117.6(5) . . ?
C11 C12 C7 121.0(5) . . ?
C73 C72 C71 121.3(5) . . ?
C107 C108 Ru1 176.9(5) . . ?
C115 C114 S1 120.7(4) . . ?
C113 C114 S1 109.7(4) . . ?
C113 C114 C115 129.5(5) . . ?
C89 C88 C87 119.2(5) . . ?
C72 C71 P6 121.1(4) . . ?
C76 C71 P6 120.6(4) . . ?
C76 C71 C72 118.3(5) . . ?
C52 C51 P3 111.8(3) . . ?
C75 C76 C71 120.3(5) . . ?
C30 C29 C28 120.7(5) . . ?
C92 C91 P8 122.2(5) . . ?
C96 C91 P8 117.5(5) . . ?
C96 C91 C92 120.3(6) . . ?
C80 C79 C84 120.0 . . ?
C83 C84 C79 120.0 . . ?
C82 C83 C84 120.0 . . ?
C81 C82 C83 120.0 . . ?
C80 C81 C82 120.0 . . ?
C81 C80 C79 120.0 . . ?
C35 C34 C33 121.2(5) . . ?
C74 C73 C72 119.2(5) . . ?
C10 C11 C12 118.8(6) . . ?
C64 C59 C60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C62 C61 C60 120.0 . . ?
C63 C62 C61 120.0 . . ?
C64 C63 C62 120.0 . . ?
C63 C64 C59 120.0 . . ?
C106 C107 C108 178.1(7) . . ?
C3 C2 C1 120.4(6) . . ?
C10 C9 C8 120.8(6) . . ?
C51 C52 P4 107.5(3) . . ?
C101 C100 C99 120.4(6) . . ?
C105 C106 C107 179.2(7) . . ?
C113 C112 C111 114.1(5) . . ?
C42 C43 C44 120.0(6) . . ?
C104 C103 P7 108.3(4) . . ?
C86 C87 C88 120.9(5) . . ?
C102 C101 C100 119.9(6) . . ?
C87 C86 C85 121.1(5) . . ?
C110 C111 S1 121.2(4) . . ?
C112 C111 S1 109.2(3) . . ?
C112 C111 C110 129.6(4) . . ?
C93 C92 C91 120.8(7) . . ?
C75 C74 C73 120.5(5) . . ?
C38 C33 P3 121.7(4) . . ?
C34 C33 P3 120.1(4) . . ?
C34 C33 C38 118.1(5) . . ?
C97 C102 C101 120.0(6) . . ?
C95 C96 C91 118.4(7) . . ?
C97 C98 C99 120.3(6) . . ?
C4 C3 C2 120.0(5) . . ?
C37 C36 C35 119.8(5) . . ?
C89 C90 C85 120.4(5) . . ?
C41 C40 C39 121.4(6) . . ?
C94 C93 C92 119.1(7) . . ?
C6 C5 C4 120.6(5) . . ?
C36 C35 C34 119.8(6) . . ?
C119 C118 C117 171.7(7) . . ?
C102 C97 P8 120.6(4) . . ?
C98 C97 P8 120.8(4) . . ?
C98 C97 C102 118.5(5) . . ?
C50 C45 C46 118.6(10) . . ?
C5 C4 C3 120.1(5) . . ?
C5 C6 C1 120.0(5) . . ?
C90 C89 C88 120.6(5) . . ?
C9 C8 C7 119.3(6) . . ?
C31 C30 C29 119.4(5) . . ?
C77 C78 P6 116.4(5) . . ?
C112 C113 C114 114.1(5) . . ?
C78 C77 P5 114.9(6) . . ?
C9 C10 C11 121.2(6) . . ?
C47 C46 C45 121.4(11) . . ?
C118 C119 C120 176.8(7) . . ?
C48 C47 C46 117.1(11) . . ?
C106 C105 Si12 173.4(7) . . ?
C41 C42 C43 120.2(6) . . ?
C30 C31 C32 120.0(5) . . ?
C36 C37 C38 120.6(5) . . ?
C70 C65 C66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C68 C67 C66 120.0 . . ?
C69 C68 C67 120.0 . . ?
C70 C69 C68 120.0 . . ?
C69 C70 C65 120.0 . . ?
C95 C94 C93 121.6(7) . . ?
C49 C50 C45 121.0(11) . . ?
C74 C75 C76 120.4(5) . . ?
C103 C104 P8 111.9(4) . . ?
C42 C41 C40 120.1(6) . . ?
C24 C19 C20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C22 C21 C20 120.0 . . ?
C23 C22 C21 120.0 . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C19 120.0 . . ?
C54 C53 C58 120.0 . . ?
C57 C58 C53 120.0 . . ?
C56 C57 C58 120.0 . . ?
C55 C56 C57 120.0 . . ?
C54 C55 C56 120.0 . . ?
C55 C54 C53 120.0 . . ?
C94 C95 C96 119.8(7) . . ?
C14 C13 C18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C16 C17 C18 120.0 . . ?
C15 C16 C17 120.0 . . ?
C14 C15 C16 120.0 . . ?
C15 C14 C13 120.0 . . ?
C48 C49 C50 117.7(11) . . ?
C49 C48 C47 124.2(11) . . ?
C25a C26a P2 110.8(10) . . ?
C14a C13a P2 117.9 . . ?
C18a C13a P2 121.9 . . ?
C18a C13a C14a 120.0 . . ?
C15a C14a C13a 120.0 . . ?
C16a C15a C14a 120.0 . . ?
C17a C16a C15a 120.0 . . ?
C18a C17a C16a 120.0 . . ?
C17a C18a C13a 120.0 . . ?
C20a C19a P2 117.8 . . ?
C24a C19a P2 122.1 . . ?
C24a C19a C20a 120.0 . . ?
C21a C20a C19a 120.0 . . ?
C22a C21a C20a 120.0 . . ?
C23a C22a C21a 120.0 . . ?
C24a C23a C22a 120.0 . . ?
C23a C24a C19a 120.0 . . ?
C50a C45a C46a 120.0 . . ?
C47a C46a C45a 120.0 . . ?
C48a C47a C46a 120.0 . . ?
C49a C48a C47a 120.000000000(17) . . ?
C50a C49a C48a 120.0 . . ?
C49a C50a C45a 120.0 . . ?
C70a C65a C66a 120.0 . . ?
C67a C66a C65a 120.000000000(15) . . ?
C68a C67a C66a 120.0 . . ?
C69a C68a C67a 120.0 . . ?
C70a C69a C68a 120.0 . . ?
C69a C70a C65a 120.0 . . ?
C54a C53a C58a 120.0 . . ?
C57a C58a C53a 120.0 . . ?
C56a C57a C58a 120.0 . . ?
C55a C56a C57a 120.0 . . ?
C54a C55a C56a 120.000000000(15) . . ?
C55a C54a C53a 120.0 . . ?
C64a C59a C60a 120.0 . . ?
C61a C60a C59a 120.0 . . ?
C62a C61a C60a 120.0 . . ?
C63a C62a C61a 120.0 . . ?
C64a C63a C62a 120.0 . . ?
C63a C64a C59a 120.0 . . ?
C80a C79a C84a 120.0 . . ?
C83a C84a C79a 120.0 . . ?
C82a C83a C84a 120.000000000(14) . . ?
C81a C82a C83a 120.0 . . ?
C80a C81a C82a 120.0 . . ?
C81a C80a C79a 120.0 . . ?
C26a C25a P1 106.6(11) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.338 0.229 0.621 170.7 37.4 ?
2 -0.338 0.771 0.379 170.7 37.5 ?
3 0.500 0.500 0.000 174.8 19.1 ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C7 0.0030
C12 0.0030
C79 0.0100
C84 0.0100
C83 0.0100
C82 0.0100
C81 0.0100
C80 0.0100
C11 0.0030
C59 0.0100
C60 0.0100
C61 0.0100
C62 0.0100
C63 0.0100
C64 0.0100
C9 0.0030
C103 0.0100
C45 0.0100
C8 0.0030
C78 0.0100
C77 0.0100
C10 0.0030
C46 0.0100
C47 0.0100
C65 0.0100
C66 0.0100
C67 0.0100
C68 0.0100
C69 0.0100
C70 0.0100
C50 0.0100
C104 0.0100
C19 0.0100
C20 0.0100
C21 0.0100
C22 0.0100
C23 0.0100
C24 0.0100
C53 0.1000
C58 0.1000
C57 0.1000
C56 0.1000
C55 0.1000
C54 0.1000
C13 0.0100
C18 0.0100
C17 0.0100
C16 0.0100
C15 0.0100
C14 0.0100
C49 0.0100
C48 0.0100
C13a 0.0300
C14a 0.0300
C15a 0.0300
C16a 0.0300
C17a 0.0300
C18a 0.0300
C19a 0.1000
C20a 0.1000
C21a 0.1000
C22a 0.1000
C23a 0.1000
C24a 0.1000
C45a 0.0100
C46a 0.0100
C47a 0.0100
C48a 0.0100
C49a 0.0100
C50a 0.0100
C65a 0.0100
C66a 0.0100
C67a 0.0100
C68a 0.0100
C69a 0.0100
C70a 0.0100
C53a 0.1000
C58a 0.1000
C57a 0.1000
C56a 0.1000
C55a 0.1000
C54a 0.1000
C59a 0.0100
C60a 0.0100
C61a 0.0100
C62a 0.0100
C63a 0.0100
C64a 0.0100
C79a 0.0100
C84a 0.0100
C83a 0.0100
C82a 0.0100
C81a 0.0100
C80a 0.0100

loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
C7 C12 0.0100 0.0438 0.0015
C7 C11 0.0100 0.0404 -0.0075
C7 C9 0.0100 0.0313 -0.0095
C7 C8 0.0100 0.0358 -0.0027
C12 C11 0.0100 0.0375 -0.0069
C12 C8 0.0100 0.0454 -0.0029
C12 C10 0.0100 0.0382 -0.0063
C79 C84 0.0100 0.0392 0.0016
C79 C83 0.0100 0.0409 -0.0026
C79 C81 0.0100 0.0342 -0.0017
C79 C80 0.0100 0.0341 -0.0006
C84 C83 0.0100 0.0454 -0.0056
C84 C82 0.0100 0.0447 0.0060
C84 C80 0.0100 0.0397 0.0077
C83 C82 0.0100 0.0523 0.0045
C83 C81 0.0100 0.0427 0.0117
C82 C81 0.0100 0.0442 0.0141
C82 C80 0.0100 0.0403 0.0052
C81 C80 0.0100 0.0358 -0.0010
C11 C9 0.0100 0.0569 -0.0023
C11 C10 0.0100 0.0534 -0.0013
C59 C60 0.0100 0.0384 -0.0052
C59 C61 0.0100 0.0461 -0.0061
C59 C63 0.0100 0.0425 0.0012
C59 C64 0.0100 0.0386 -0.0056
C60 C61 0.0100 0.0430 -0.0088
C60 C62 0.0100 0.0438 -0.0075
C60 C64 0.0100 0.0418 0.0012
C61 C62 0.0100 0.0541 -0.0016
C61 C63 0.0100 0.0511 0.0079
C62 C63 0.0100 0.0514 0.0039
C62 C64 0.0100 0.0428 0.0063
C63 C64 0.0100 0.0420 0.0044
C9 C8 0.0100 0.0414 0.0063
C9 C10 0.0100 0.0641 0.0038
C45 C46 0.0100 0.0417 0.0006
C45 C47 0.0100 0.0413 -0.0053
C45 C50 0.0100 0.0353 -0.0071
C45 C49 0.0100 0.0328 -0.0084
C8 C10 0.0100 0.0487 -0.0024
C46 C47 0.0100 0.0383 -0.0119
C46 C50 0.0100 0.0489 0.0052
C46 C48 0.0100 0.0436 -0.0020
C47 C49 0.0100 0.0711 0.0040
C47 C48 0.0100 0.0729 0.0020
C65 C66 0.0100 0.0352 -0.0092
C65 C67 0.0100 0.0412 -0.0098
C65 C69 0.0100 0.0431 -0.0063
C65 C70 0.0100 0.0372 -0.0059
C66 C67 0.0100 0.0459 -0.0099
C66 C68 0.0100 0.0447 -0.0058
C66 C70 0.0100 0.0408 -0.0004
C67 C68 0.0100 0.0569 -0.0035
C67 C69 0.0100 0.0495 0.0015
C68 C69 0.0100 0.0613 -0.0013
C68 C70 0.0100 0.0544 -0.0095
C69 C70 0.0100 0.0589 0.0012
C50 C49 0.0100 0.0399 -0.0021
C50 C48 0.0100 0.0480 -0.0037
C19 C20 0.0100 0.0340 0.0024
C19 C21 0.0100 0.0281 -0.0041
C19 C23 0.0100 0.0261 -0.0051
C19 C24 0.0100 0.0337 -0.0021
C20 C21 0.0100 0.0305 -0.0055
C20 C22 0.0100 0.0344 -0.0004
C20 C24 0.0100 0.0385 0.0015
C21 C22 0.0100 0.0476 0.0043
C21 C23 0.0100 0.0423 0.0087
C22 C23 0.0100 0.0414 0.0000
C22 C24 0.0100 0.0321 -0.0031
C23 C24 0.0100 0.0314 0.0015
C53 C58 0.0100 0.0355 0.0025
C53 C57 0.0100 0.0373 0.0040
C53 C55 0.0100 0.0201 0.0014
C53 C54 0.0100 0.0200 -0.0037
C58 C57 0.0100 0.0317 -0.0056
C58 C56 0.0100 0.0290 -0.0027
C58 C54 0.0100 0.0299 0.0062
C57 C56 0.0100 0.0468 0.0036
C57 C55 0.0100 0.0458 0.0074
C56 C55 0.0100 0.0551 0.0009
C56 C54 0.0100 0.0409 -0.0001
C55 C54 0.0100 0.0340 -0.0040
C13 C18 0.0100 0.0172 -0.0013
C13 C17 0.0100 0.0189 -0.0049
C13 C15 0.0100 0.0190 -0.0008
C13 C14 0.0100 0.0194 -0.0014
C18 C17 0.0100 0.0253 0.0008
C18 C16 0.0100 0.0243 0.0044
C18 C14 0.0100 0.0202 -0.0031
C17 C16 0.0100 0.0274 0.0004
C17 C15 0.0100 0.0235 0.0011
C16 C15 0.0100 0.0300 0.0014
C16 C14 0.0100 0.0257 -0.0002
C15 C14 0.0100 0.0249 0.0016
C49 C48 0.0100 0.0754 -0.0036
C13a C14a 0.0100 0.0454 -0.0033
C13a C15a 0.0100 0.0357 -0.0011
C13a C17a 0.0100 0.0412 -0.0039
C13a C18a 0.0100 0.0469 0.0019
C14a C15a 0.0100 0.0384 -0.0008
C14a C16a 0.0100 0.0493 0.0023
C14a C18a 0.0100 0.0616 -0.0042
C15a C16a 0.0100 0.0802 0.0007
C15a C17a 0.0100 0.0780 -0.0001
C16a C17a 0.0100 0.0769 0.0049
C16a C18a 0.0100 0.0496 -0.0039
C17a C18a 0.0100 0.0366 0.0056
C19a C20a 0.0100 0.0482 0.0028
C19a C21a 0.0100 0.0404 -0.0065
C19a C23a 0.0100 0.0239 -0.0005
C19a C24a 0.0100 0.0330 0.0061
C20a C21a 0.0100 0.0282 -0.0060
C20a C22a 0.0100 0.0291 0.0005
C20a C24a 0.0100 0.0505 0.0010
C21a C22a 0.0100 0.0629 -0.0020
C21a C23a 0.0100 0.0744 -0.0001
C22a C23a 0.0100 0.0952 -0.0006
C22a C24a 0.0100 0.0597 0.0005
C23a C24a 0.0100 0.0422 0.0058
C45a C46a 0.0100 0.0279 -0.0118
C45a C47a 0.0100 0.0238 -0.0079
C45a C49a 0.0100 0.0220 -0.0036
C45a C50a 0.0100 0.0242 -0.0037
C46a C47a 0.0100 0.0310 -0.0006
C46a C48a 0.0100 0.0286 -0.0017
C46a C50a 0.0100 0.0292 0.0034
C47a C48a 0.0100 0.0484 0.0005
C47a C49a 0.0100 0.0441 0.0021
C48a C49a 0.0100 0.0479 0.0027
C48a C50a 0.0100 0.0303 0.0006
C49a C50a 0.0100 0.0279 -0.0012
C65a C66a 0.0100 0.0347 -0.0039
C65a C67a 0.0100 0.0366 -0.0112
C65a C69a 0.0100 0.0326 -0.0028
C65a C70a 0.0100 0.0349 -0.0039
C66a C67a 0.0100 0.0466 0.0006
C66a C68a 0.0100 0.0477 0.0007
C66a C70a 0.0100 0.0345 0.0069
C67a C68a 0.0100 0.0598 -0.0032
C67a C69a 0.0100 0.0525 0.0033
C68a C69a 0.0100 0.0562 0.0022
C68a C70a 0.0100 0.0367 0.0131
C69a C70a 0.0100 0.0371 0.0022
C53a C58a 0.0100 0.0640 -0.0033
C53a C57a 0.0100 0.0439 0.0049
C53a C55a 0.0100 0.0506 0.0008
C53a C54a 0.0100 0.0676 -0.0012
C58a C57a 0.0100 0.0467 0.0005
C58a C56a 0.0100 0.0731 -0.0003
C58a C54a 0.0100 0.0926 -0.0018
C57a C56a 0.0100 0.1138 0.0015
C57a C55a 0.0100 0.1119 -0.0046
C56a C55a 0.0100 0.1036 -0.0014
C56a C54a 0.0100 0.0625 0.0015
C55a C54a 0.0100 0.0384 0.0038
C59a C60a 0.0100 0.0466 -0.0045
C59a C61a 0.0100 0.0525 -0.0094
C59a C63a 0.0100 0.0390 -0.0018
C59a C64a 0.0100 0.0347 0.0001
C60a C61a 0.0100 0.0615 -0.0039
C60a C62a 0.0100 0.0525 0.0026
C60a C64a 0.0100 0.0379 0.0106
C61a C62a 0.0100 0.0629 0.0023
C61a C63a 0.0100 0.0531 0.0094
C62a C63a 0.0100 0.0502 0.0015
C62a C64a 0.0100 0.0364 0.0080
C63a C64a 0.0100 0.0377 0.0065
C79a C84a 0.0100 0.0467 -0.0016
C79a C83a 0.0100 0.0431 -0.0049
C79a C81a 0.0100 0.0364 0.0005
C79a C80a 0.0100 0.0405 0.0028
C84a C83a 0.0100 0.0427 -0.0017
C84a C82a 0.0100 0.0406 0.0032
C84a C80a 0.0100 0.0474 0.0011
C83a C82a 0.0100 0.0483 0.0063
C83a C81a 0.0100 0.0516 0.0037
C82a C81a 0.0100 0.0525 -0.0080
C82a C80a 0.0100 0.0449 -0.0050
C81a C80a 0.0100 0.0413 0.0034

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C7 C12 0.0400
C7 C8 0.0400
C12 C11 0.0400
C79 C84 0.0400
C79 C80 0.0400
C84 C83 0.0400
C83 C82 0.0400
C82 C81 0.0400
C81 C80 0.0400
C11 C10 0.0400
C59 C60 0.0400
C59 C64 0.0400
C60 C61 0.0400
C61 C62 0.0400
C62 C63 0.0400
C63 C64 0.0400
C9 C8 0.0400
C9 C10 0.0400
C45 C46 0.0400
C45 C50 0.0400
C46 C47 0.0400
C47 C48 0.0400
C65 C66 0.0400
C65 C70 0.0400
C66 C67 0.0400
C67 C68 0.0400
C68 C69 0.0400
C69 C70 0.0400
C50 C49 0.0400
C19 C20 0.0400
C19 C24 0.0400
C20 C21 0.0400
C21 C22 0.0400
C22 C23 0.0400
C23 C24 0.0400
C53 C58 0.0400
C53 C54 0.0400
C58 C57 0.0400
C57 C56 0.0400
C56 C55 0.0400
C55 C54 0.0400
C13 C18 0.0400
C13 C14 0.0400
C18 C17 0.0400
C17 C16 0.0400
C16 C15 0.0400
C15 C14 0.0400
C49 C48 0.0400
C13a C14a 0.0400
C13a C18a 0.0400
C14a C15a 0.0400
C15a C16a 0.0400
C16a C17a 0.0400
C17a C18a 0.0400
C19a C20a 0.0400
C19a C24a 0.0400
C20a C21a 0.0400
C21a C22a 0.0400
C22a C23a 0.0400
C23a C24a 0.0400
C45a C46a 0.0400
C45a C50a 0.0400
C46a C47a 0.0400
C47a C48a 0.0400
C48a C49a 0.0400
C49a C50a 0.0400
C65a C66a 0.0400
C65a C70a 0.0400
C66a C67a 0.0400
C67a C68a 0.0400
C68a C69a 0.0400
C69a C70a 0.0400
C53a C58a 0.0400
C53a C54a 0.0400
C58a C57a 0.0400
C57a C56a 0.0400
C56a C55a 0.0400
C55a C54a 0.0400
C59a C60a 0.0400
C59a C64a 0.0400
C60a C61a 0.0400
C61a C62a 0.0400
C62a C63a 0.0400
C63a C64a 0.0400
C79a C84a 0.0400
C79a C80a 0.0400
C84a C83a 0.0400
C83a C82a 0.0400
C82a C81a 0.0400
C81a C80a 0.0400

