# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mo_21jan10wyl4_0m
_database_code_depnum_ccdc_archive 'CCDC 2150383'
loop_
_audit_author_name
_audit_author_address
'Tongdao Wang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-02-07 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;
_audit_creation_date             2022-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C16 H19 B F3 Ru)'
_chemical_formula_sum            'C32 H38 B2 F6 Ru2'
_chemical_formula_weight         760.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5126(17)
_cell_length_b                   12.3059(16)
_cell_length_c                   12.6306(17)
_cell_angle_alpha                88.819(4)
_cell_angle_beta                 63.664(4)
_cell_angle_gamma                88.142(4)
_cell_volume                     1602.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      29.239
_cell_measurement_theta_min      2.454
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.703
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1243 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.8255.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38057
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.437
_diffrn_ambient_temperature      170.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4744
_reflns_number_total             5626
_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       'SAINT V8.40A (Bruker, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.335
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5626
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.071
_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)+(0.0527P)²+3.4476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1047
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All Ru(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 Ru1(H1B), Ru2(H1D)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C18(H18), C22(H22)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
B1 B 0.1412(5) 0.9902(4) 0.4218(4) 0.0227(10) Uani 1 1 d . . . . .
C1 C 0.2901(4) 0.9804(3) 0.3407(4) 0.0244(9) Uani 1 1 d . . . . .
C2 C 0.3382(4) 0.9419(4) 0.2250(4) 0.0285(10) Uani 1 1 d . . . . .
H2 H 0.281178 0.924711 0.194259 0.034 Uiso 1 1 calc R . . . .
C3 C 0.4706(5) 0.9295(4) 0.1562(4) 0.0354(12) Uani 1 1 d . . . . .
C4 C 0.5565(5) 0.9560(5) 0.1985(5) 0.0422(13) Uani 1 1 d . . . . .
C5 C 0.5102(5) 0.9931(5) 0.3114(5) 0.0439(13) Uani 1 1 d . . . . .
C6 C 0.3797(4) 1.0060(4) 0.3824(4) 0.0342(11) Uani 1 1 d . . . . .
H6 H 0.350726 1.031876 0.458826 0.041 Uiso 1 1 calc R . . . .
C7 C 0.1352(4) 0.7913(3) 0.5855(4) 0.0231(9) Uani 1 1 d . . . . .
C8 C 0.0620(4) 0.8275(3) 0.7052(4) 0.0236(9) Uani 1 1 d . . . . .
C9 C -0.0723(4) 0.8186(4) 0.7353(4) 0.0269(10) Uani 1 1 d . . . . .
C10 C -0.0826(4) 0.7776(3) 0.6341(4) 0.0260(10) Uani 1 1 d . . . . .
C11 C 0.0455(4) 0.7624(3) 0.5415(4) 0.0237(9) Uani 1 1 d . . . . .
C12 C 0.2795(4) 0.7704(4) 0.5249(4) 0.0327(11) Uani 1 1 d . . . . .
H12A H 0.310193 0.777555 0.440958 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.299069 0.698234 0.543569 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.321324 0.822232 0.551353 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.1161(5) 0.8563(4) 0.7890(4) 0.0335(11) Uani 1 1 d . . . . .
H13A H 0.202751 0.881607 0.745027 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.117397 0.793270 0.834491 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.062790 0.912601 0.841015 0.050 Uiso 1 1 calc GR . . . .
C14 C -0.1814(5) 0.8386(4) 0.8556(4) 0.0413(13) Uani 1 1 d . . . . .
H14A H -0.190028 0.776146 0.905165 0.062 Uiso 1 1 calc GR . . . .
H14B H -0.260663 0.851363 0.848988 0.062 Uiso 1 1 calc GR . . . .
H14C H -0.163522 0.901015 0.889762 0.062 Uiso 1 1 calc GR . . . .
C15 C -0.2050(5) 0.7456(4) 0.6307(5) 0.0412(13) Uani 1 1 d . . . . .
H15A H -0.278112 0.776545 0.696964 0.062 Uiso 1 1 calc GR . . . .
H15B H -0.210170 0.667762 0.634231 0.062 Uiso 1 1 calc GR . . . .
H15C H -0.205319 0.771752 0.558713 0.062 Uiso 1 1 calc GR . . . .
C16 C 0.0785(5) 0.7142(4) 0.4239(4) 0.0339(11) Uani 1 1 d . . . . .
H16A H 0.019002 0.742094 0.395078 0.051 Uiso 1 1 calc GR . . . .
H16B H 0.072640 0.636503 0.431546 0.051 Uiso 1 1 calc GR . . . .
H16C H 0.165242 0.732790 0.369421 0.051 Uiso 1 1 calc GR . . . .
F1 F 0.5170(3) 0.8894(3) 0.0458(3) 0.0542(9) Uani 1 1 d . . . . .
F2 F 0.6859(3) 0.9433(4) 0.1301(3) 0.0681(11) Uani 1 1 d . . . . .
F3 F 0.5970(3) 1.0163(4) 0.3524(3) 0.0737(12) Uani 1 1 d . . . . .
H1A H 0.127(5) 1.034(4) 0.562(5) 0.047(15) Uiso 1 1 d . . . . .
Ru1 Ru 0.01723(3) 0.94105(3) 0.58759(3) 0.01762(11) Uani 1 1 d . . . . .
H1B H -0.064995 1.030046 0.670982 0.021 Uiso 1 1 d R . . . .
B2 B 0.8590(5) 0.5019(4) 0.0800(4) 0.0260(11) Uani 1 1 d . . . . .
C17 C 0.7100(4) 0.5054(4) 0.1641(4) 0.0258(10) Uani 1 1 d . . . . .
C18 C 0.6523(5) 0.4233(4) 0.2478(4) 0.0333(11) Uani 1 1 d . . . . .
H18 H 0.702253 0.364215 0.252435 0.040 Uiso 1 1 calc R . . . .
C19 C 0.5217(5) 0.4295(4) 0.3234(4) 0.0359(12) Uani 1 1 d . . . . .
C20 C 0.4444(5) 0.5143(4) 0.3175(4) 0.0354(12) Uani 1 1 d . . . . .
C21 C 0.5000(5) 0.5942(4) 0.2350(4) 0.0344(11) Uani 1 1 d . . . . .
C22 C 0.6298(5) 0.5925(4) 0.1604(4) 0.0326(11) Uani 1 1 d . . . . .
H22 H 0.665155 0.649338 0.106973 0.039 Uiso 1 1 calc R . . . .
C23 C 1.0336(5) 0.7462(4) 0.1351(4) 0.0303(11) Uani 1 1 d . . . . .
C24 C 0.9316(5) 0.6838(4) 0.2210(4) 0.0312(11) Uani 1 1 d . . . . .
C25 C 0.9847(5) 0.5802(4) 0.2345(4) 0.0307(11) Uani 1 1 d . . . . .
C26 C 1.1200(5) 0.5795(4) 0.1581(4) 0.0308(11) Uani 1 1 d . . . . .
C27 C 1.1510(5) 0.6814(4) 0.0983(4) 0.0297(11) Uani 1 1 d . . . . .
C28 C 1.0229(7) 0.8630(4) 0.1063(5) 0.0503(16) Uani 1 1 d . . . . .
H28A H 1.096306 0.881342 0.033749 0.075 Uiso 1 1 calc GR . . . .
H28B H 1.020790 0.907355 0.168829 0.075 Uiso 1 1 calc GR . . . .
H28C H 0.944730 0.875625 0.097803 0.075 Uiso 1 1 calc GR . . . .
C29 C 0.7955(6) 0.7252(6) 0.2930(5) 0.0555(17) Uani 1 1 d . . . . .
H29A H 0.767468 0.767694 0.243615 0.083 Uiso 1 1 calc GR . . . .
H29B H 0.792457 0.769587 0.355878 0.083 Uiso 1 1 calc GR . . . .
H29C H 0.739390 0.664832 0.325739 0.083 Uiso 1 1 calc GR . . . .
C30 C 0.9153(7) 0.4942(5) 0.3223(5) 0.0556(17) Uani 1 1 d . . . . .
H30A H 0.936166 0.424644 0.284328 0.083 Uiso 1 1 calc GR . . . .
H30B H 0.823476 0.508270 0.354392 0.083 Uiso 1 1 calc GR . . . .
H30C H 0.941209 0.494164 0.384758 0.083 Uiso 1 1 calc GR . . . .
C31 C 1.2152(6) 0.4921(5) 0.1546(6) 0.0544(16) Uani 1 1 d . . . . .
H31A H 1.179954 0.422166 0.155743 0.082 Uiso 1 1 calc GR . . . .
H31B H 1.232105 0.498402 0.222069 0.082 Uiso 1 1 calc GR . . . .
H31C H 1.294533 0.499621 0.083664 0.082 Uiso 1 1 calc GR . . . .
C32 C 1.2844(5) 0.7184(5) 0.0162(5) 0.0512(15) Uani 1 1 d . . . . .
H32A H 1.337590 0.656868 -0.024746 0.077 Uiso 1 1 calc GR . . . .
H32B H 1.322000 0.752706 0.060810 0.077 Uiso 1 1 calc GR . . . .
H32C H 1.278840 0.769413 -0.040086 0.077 Uiso 1 1 calc GR . . . .
F4 F 0.4666(3) 0.3504(3) 0.4048(3) 0.0576(9) Uani 1 1 d . . . . .
F5 F 0.3166(3) 0.5187(3) 0.3916(3) 0.0475(8) Uani 1 1 d . . . . .
F6 F 0.4216(3) 0.6766(3) 0.2290(3) 0.0501(8) Uani 1 1 d . . . . .
H1C H 0.900(5) 0.630(4) 0.025(4) 0.038(14) Uiso 1 1 d . . . . .
Ru2 Ru 1.01205(3) 0.59869(3) 0.04575(3) 0.02009(11) Uani 1 1 d . . . . .
H1D H 1.096994 0.625996 -0.075981 0.024 Uiso 1 1 d R . . . .


_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
B1 C1 1.561(6) . ?
B1 Ru1 2.035(5) . ?
B1 Ru1 2.035(5) 2_576 ?
C1 C2 1.401(6) . ?
C1 C6 1.396(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(6) . ?
C3 C4 1.367(7) . ?
C3 F1 1.350(6) . ?
C4 C5 1.365(8) . ?
C4 F2 1.355(6) . ?
C5 C6 1.371(7) . ?
C5 F3 1.354(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.438(6) . ?
C7 C11 1.430(6) . ?
C7 C12 1.504(6) . ?
C7 Ru1 2.248(4) . ?
C8 C9 1.427(7) . ?
C8 C13 1.499(6) . ?
C8 Ru1 2.230(4) . ?
C9 C10 1.437(6) . ?
C9 C14 1.500(6) . ?
C9 Ru1 2.257(4) . ?
C10 C11 1.428(6) . ?
C10 C15 1.495(6) . ?
C10 Ru1 2.283(4) . ?
C11 C16 1.491(6) . ?
C11 Ru1 2.262(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
Ru1 H1A 1.65(5) . ?
Ru1 Ru1 2.7871(7) 2_576 ?
Ru1 H1B 1.5168 . ?
B2 C17 1.567(7) . ?
B2 Ru2 2.032(5) 2_765 ?
B2 Ru2 2.037(5) . ?
C17 C18 1.398(6) . ?
C17 C22 1.406(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(7) . ?
C19 C20 1.372(7) . ?
C19 F4 1.352(6) . ?
C20 C21 1.368(7) . ?
C20 F5 1.349(5) . ?
C21 C22 1.367(7) . ?
C21 F6 1.359(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.428(7) . ?
C23 C27 1.438(7) . ?
C23 C28 1.490(7) . ?
C23 Ru2 2.235(4) . ?
C24 C25 1.436(7) . ?
C24 C29 1.498(7) . ?
C24 Ru2 2.252(4) . ?
C25 C26 1.422(7) . ?
C25 C30 1.486(7) . ?
C25 Ru2 2.270(4) . ?
C26 C27 1.422(7) . ?
C26 C31 1.498(7) . ?
C26 Ru2 2.268(4) . ?
C27 C32 1.501(7) . ?
C27 Ru2 2.261(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
Ru2 H1C 1.46(5) . ?
Ru2 Ru2 2.7850(7) 2_765 ?
Ru2 H1D 1.4488 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 B1 Ru1 136.3(3) . . ?
C1 B1 Ru1 137.2(3) . 2_576 ?
Ru1 B1 Ru1 86.44(19) . 2_576 ?
C2 C1 B1 121.0(4) . . ?
C6 C1 B1 121.2(4) . . ?
C6 C1 C2 117.8(4) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 121.1(5) . . ?
F1 C3 C2 120.1(5) . . ?
F1 C3 C4 118.8(4) . . ?
C5 C4 C3 119.0(5) . . ?
F2 C4 C3 120.4(5) . . ?
F2 C4 C5 120.6(5) . . ?
C4 C5 C6 121.5(5) . . ?
F3 C5 C4 118.0(5) . . ?
F3 C5 C6 120.5(5) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.5(5) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C12 125.5(4) . . ?
C8 C7 Ru1 70.6(2) . . ?
C11 C7 C8 108.0(4) . . ?
C11 C7 C12 125.8(4) . . ?
C11 C7 Ru1 72.0(2) . . ?
C12 C7 Ru1 130.3(3) . . ?
C7 C8 C13 126.3(4) . . ?
C7 C8 Ru1 71.9(2) . . ?
C9 C8 C7 107.9(4) . . ?
C9 C8 C13 125.4(4) . . ?
C9 C8 Ru1 72.5(2) . . ?
C13 C8 Ru1 126.9(3) . . ?
C8 C9 C10 108.0(4) . . ?
C8 C9 C14 125.1(4) . . ?
C8 C9 Ru1 70.4(2) . . ?
C10 C9 C14 126.6(4) . . ?
C10 C9 Ru1 72.5(2) . . ?
C14 C9 Ru1 127.1(3) . . ?
C9 C10 C15 125.9(4) . . ?
C9 C10 Ru1 70.6(2) . . ?
C11 C10 C9 108.0(4) . . ?
C11 C10 C15 125.9(4) . . ?
C11 C10 Ru1 70.9(2) . . ?
C15 C10 Ru1 129.0(3) . . ?
C7 C11 C16 126.3(4) . . ?
C7 C11 Ru1 71.0(2) . . ?
C10 C11 C7 108.1(4) . . ?
C10 C11 C16 125.3(4) . . ?
C10 C11 Ru1 72.5(2) . . ?
C16 C11 Ru1 126.9(3) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
B1 Ru1 B1 93.56(19) . 2_576 ?
B1 Ru1 C7 94.77(18) . . ?
B1 Ru1 C7 149.29(18) 2_576 . ?
B1 Ru1 C8 127.07(18) . . ?
B1 Ru1 C8 138.54(18) 2_576 . ?
B1 Ru1 C9 154.74(18) . . ?
B1 Ru1 C9 102.26(18) 2_576 . ?
B1 Ru1 C10 89.84(18) 2_576 . ?
B1 Ru1 C10 125.09(18) . . ?
B1 Ru1 C11 94.06(18) . . ?
B1 Ru1 C11 112.94(18) 2_576 . ?
B1 Ru1 H1A 110.1(18) 2_576 . ?
B1 Ru1 H1A 57.2(18) . . ?
B1 Ru1 Ru1 46.79(14) . 2_576 ?
B1 Ru1 Ru1 46.77(14) 2_576 2_576 ?
B1 Ru1 H1B 115.9 . . ?
B1 Ru1 H1B 57.7 2_576 . ?
C7 Ru1 C9 61.88(16) . . ?
C7 Ru1 C10 61.41(16) . . ?
C7 Ru1 C11 36.98(15) . . ?
C7 Ru1 H1A 99.2(18) . . ?
C7 Ru1 Ru1 133.52(11) . 2_576 ?
C7 Ru1 H1B 140.3 . . ?
C8 Ru1 C7 37.45(15) . . ?
C8 Ru1 C9 37.07(17) . . ?
C8 Ru1 C10 61.78(16) . . ?
C8 Ru1 C11 62.18(15) . . ?
C8 Ru1 H1A 100.2(18) . . ?
C8 Ru1 Ru1 170.86(11) . 2_576 ?
C8 Ru1 H1B 103.2 . . ?
C9 Ru1 C10 36.91(17) . . ?
C9 Ru1 C11 61.73(16) . . ?
C9 Ru1 H1A 131.7(18) . . ?
C9 Ru1 Ru1 144.61(12) . 2_576 ?
C9 Ru1 H1B 89.3 . . ?
C10 Ru1 H1A 160.0(18) . . ?
C10 Ru1 Ru1 114.68(11) . 2_576 ?
C10 Ru1 H1B 111.8 . . ?
C11 Ru1 C10 36.62(16) . . ?
C11 Ru1 H1A 129.1(18) . . ?
C11 Ru1 Ru1 109.65(11) . 2_576 ?
C11 Ru1 H1B 148.2 . . ?
H1A Ru1 H1B 79.4 . . ?
Ru1 Ru1 H1A 81.7(18) 2_576 . ?
Ru1 Ru1 H1B 85.9 2_576 . ?
C17 B2 Ru2 136.4(3) . . ?
C17 B2 Ru2 137.2(3) . 2_765 ?
Ru2 B2 Ru2 86.4(2) 2_765 . ?
C18 C17 B2 121.2(4) . . ?
C18 C17 C22 117.4(4) . . ?
C22 C17 B2 121.3(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(5) . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 121.4(5) . . ?
F4 C19 C18 120.1(5) . . ?
F4 C19 C20 118.5(4) . . ?
C21 C20 C19 118.5(4) . . ?
F5 C20 C19 120.6(5) . . ?
F5 C20 C21 120.9(5) . . ?
C22 C21 C20 121.9(5) . . ?
F6 C21 C20 117.6(4) . . ?
F6 C21 C22 120.5(5) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.3(4) . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C27 107.0(4) . . ?
C24 C23 C28 125.6(5) . . ?
C24 C23 Ru2 72.1(3) . . ?
C27 C23 C28 126.6(5) . . ?
C27 C23 Ru2 72.4(2) . . ?
C28 C23 Ru2 128.9(3) . . ?
C23 C24 C25 108.6(4) . . ?
C23 C24 C29 124.9(5) . . ?
C23 C24 Ru2 70.8(2) . . ?
C25 C24 C29 126.2(5) . . ?
C25 C24 Ru2 72.2(3) . . ?
C29 C24 Ru2 127.6(3) . . ?
C24 C25 C30 126.5(5) . . ?
C24 C25 Ru2 70.8(2) . . ?
C26 C25 C24 107.5(4) . . ?
C26 C25 C30 125.6(5) . . ?
C26 C25 Ru2 71.7(3) . . ?
C30 C25 Ru2 128.4(3) . . ?
C25 C26 C27 108.4(4) . . ?
C25 C26 C31 125.2(5) . . ?
C25 C26 Ru2 71.8(3) . . ?
C27 C26 C31 126.0(5) . . ?
C27 C26 Ru2 71.4(3) . . ?
C31 C26 Ru2 128.9(3) . . ?
C23 C27 C32 125.4(5) . . ?
C23 C27 Ru2 70.4(2) . . ?
C26 C27 C23 108.4(4) . . ?
C26 C27 C32 126.1(5) . . ?
C26 C27 Ru2 72.0(2) . . ?
C32 C27 Ru2 126.2(3) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
B2 Ru2 B2 93.6(2) 2_765 . ?
B2 Ru2 C23 133.3(2) 2_765 . ?
B2 Ru2 C23 132.4(2) . . ?
B2 Ru2 C24 97.96(19) . . ?
B2 Ru2 C24 153.13(19) 2_765 . ?
B2 Ru2 C25 118.96(19) 2_765 . ?
B2 Ru2 C25 91.26(18) . . ?
B2 Ru2 C26 91.86(19) 2_765 . ?
B2 Ru2 C26 118.92(19) . . ?
B2 Ru2 C27 98.72(19) 2_765 . ?
B2 Ru2 C27 152.44(18) . . ?
B2 Ru2 H1C 55.4(19) . . ?
B2 Ru2 H1C 113.3(19) 2_765 . ?
B2 Ru2 Ru2 46.88(15) 2_765 2_765 ?
B2 Ru2 Ru2 46.72(15) . 2_765 ?
B2 Ru2 H1D 118.7 . . ?
B2 Ru2 H1D 52.8 2_765 . ?
C23 Ru2 C24 37.12(18) . . ?
C23 Ru2 C25 62.17(16) . . ?
C23 Ru2 C26 62.02(17) . . ?
C23 Ru2 C27 37.29(17) . . ?
C23 Ru2 H1C 101.7(19) . . ?
C23 Ru2 Ru2 173.60(12) . 2_765 ?
C23 Ru2 H1D 99.8 . . ?
C24 Ru2 C25 37.04(18) . . ?
C24 Ru2 C26 61.33(17) . . ?
C24 Ru2 C27 61.39(17) . . ?
C24 Ru2 H1C 93.2(19) . . ?
C24 Ru2 Ru2 138.77(13) . 2_765 ?
C24 Ru2 H1D 136.3 . . ?
C25 Ru2 H1C 118.9(19) . . ?
C25 Ru2 Ru2 111.67(12) . 2_765 ?
C25 Ru2 H1D 148.0 . . ?
C26 Ru2 C25 36.51(18) . . ?
C26 Ru2 H1C 153.9(19) . . ?
C26 Ru2 Ru2 112.17(12) . 2_765 ?
C26 Ru2 H1D 112.5 . . ?
C27 Ru2 C25 61.20(17) . . ?
C27 Ru2 C26 36.61(17) . . ?
C27 Ru2 H1C 137(2) . . ?
C27 Ru2 Ru2 139.37(13) . 2_765 ?
C27 Ru2 H1D 88.2 . . ?
H1C Ru2 H1D 89.5 . . ?
Ru2 Ru2 H1C 82.7(19) 2_765 . ?
Ru2 Ru2 H1D 84.8 2_765 . ?

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
B1 C1 C2 C3 -177.3(4) . . . . ?
B1 C1 C6 C5 177.6(5) . . . . ?
C1 C2 C3 C4 -1.1(8) . . . . ?
C1 C2 C3 F1 178.0(4) . . . . ?
C2 C1 C6 C5 -0.2(7) . . . . ?
C2 C3 C4 C5 1.3(9) . . . . ?
C2 C3 C4 F2 180.0(5) . . . . ?
C3 C4 C5 C6 -1.0(9) . . . . ?
C3 C4 C5 F3 178.4(5) . . . . ?
C4 C5 C6 C1 0.4(9) . . . . ?
C6 C1 C2 C3 0.5(7) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C7 C8 C9 C14 174.2(4) . . . . ?
C7 C8 C9 Ru1 -63.7(3) . . . . ?
C8 C7 C11 C10 -1.6(5) . . . . ?
C8 C7 C11 C16 -175.9(4) . . . . ?
C8 C7 C11 Ru1 61.8(3) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C8 C9 C10 C15 173.5(4) . . . . ?
C8 C9 C10 Ru1 -61.9(3) . . . . ?
C9 C10 C11 C7 1.3(5) . . . . ?
C9 C10 C11 C16 175.7(4) . . . . ?
C9 C10 C11 Ru1 -61.1(3) . . . . ?
C11 C7 C8 C9 1.3(5) . . . . ?
C11 C7 C8 C13 174.3(4) . . . . ?
C11 C7 C8 Ru1 -62.8(3) . . . . ?
C12 C7 C8 C9 -169.8(4) . . . . ?
C12 C7 C8 C13 3.3(7) . . . . ?
C12 C7 C8 Ru1 126.2(4) . . . . ?
C12 C7 C11 C10 169.4(4) . . . . ?
C12 C7 C11 C16 -4.9(7) . . . . ?
C12 C7 C11 Ru1 -127.2(4) . . . . ?
C13 C8 C9 C10 -173.5(4) . . . . ?
C13 C8 C9 C14 1.1(7) . . . . ?
C13 C8 C9 Ru1 123.2(4) . . . . ?
C14 C9 C10 C11 -175.1(4) . . . . ?
C14 C9 C10 C15 -1.0(7) . . . . ?
C14 C9 C10 Ru1 123.6(4) . . . . ?
C15 C10 C11 C7 -172.7(4) . . . . ?
C15 C10 C11 C16 1.6(7) . . . . ?
C15 C10 C11 Ru1 124.8(4) . . . . ?
F1 C3 C4 C5 -177.8(5) . . . . ?
F1 C3 C4 F2 0.8(8) . . . . ?
F2 C4 C5 C6 -179.6(5) . . . . ?
F2 C4 C5 F3 -0.2(9) . . . . ?
F3 C5 C6 C1 -179.0(5) . . . . ?
Ru1 B1 C1 C2 -52.3(7) 2_576 . . . ?
Ru1 B1 C1 C2 128.7(5) . . . . ?
Ru1 B1 C1 C6 129.9(5) 2_576 . . . ?
Ru1 B1 C1 C6 -49.0(7) . . . . ?
Ru1 C7 C8 C9 64.0(3) . . . . ?
Ru1 C7 C8 C13 -123.0(4) . . . . ?
Ru1 C7 C11 C10 -63.4(3) . . . . ?
Ru1 C7 C11 C16 122.3(4) . . . . ?
Ru1 C8 C9 C10 63.2(3) . . . . ?
Ru1 C8 C9 C14 -122.1(4) . . . . ?
Ru1 C9 C10 C11 61.3(3) . . . . ?
Ru1 C9 C10 C15 -124.6(4) . . . . ?
Ru1 C10 C11 C7 62.5(3) . . . . ?
Ru1 C10 C11 C16 -123.2(4) . . . . ?
B2 C17 C18 C19 178.0(4) . . . . ?
B2 C17 C22 C21 -179.7(4) . . . . ?
C17 C18 C19 C20 1.4(8) . . . . ?
C17 C18 C19 F4 -179.5(4) . . . . ?
C18 C17 C22 C21 -1.3(7) . . . . ?
C18 C19 C20 C21 -0.7(8) . . . . ?
C18 C19 C20 F5 179.5(4) . . . . ?
C19 C20 C21 C22 -1.1(8) . . . . ?
C19 C20 C21 F6 178.9(4) . . . . ?
C20 C21 C22 C17 2.1(8) . . . . ?
C22 C17 C18 C19 -0.4(7) . . . . ?
C23 C24 C25 C26 0.9(5) . . . . ?
C23 C24 C25 C30 174.2(4) . . . . ?
C23 C24 C25 Ru2 -61.8(3) . . . . ?
C24 C23 C27 C26 2.0(5) . . . . ?
C24 C23 C27 C32 -174.7(4) . . . . ?
C24 C23 C27 Ru2 64.2(3) . . . . ?
C24 C25 C26 C27 0.4(5) . . . . ?
C24 C25 C26 C31 172.6(4) . . . . ?
C24 C25 C26 Ru2 -62.1(3) . . . . ?
C25 C26 C27 C23 -1.4(5) . . . . ?
C25 C26 C27 C32 175.2(4) . . . . ?
C25 C26 C27 Ru2 -62.7(3) . . . . ?
C27 C23 C24 C25 -1.7(5) . . . . ?
C27 C23 C24 C29 172.5(4) . . . . ?
C27 C23 C24 Ru2 -64.4(3) . . . . ?
C28 C23 C24 C25 -171.9(4) . . . . ?
C28 C23 C24 C29 2.4(7) . . . . ?
C28 C23 C24 Ru2 125.5(5) . . . . ?
C28 C23 C27 C26 171.9(4) . . . . ?
C28 C23 C27 C32 -4.7(7) . . . . ?
C28 C23 C27 Ru2 -125.8(5) . . . . ?
C29 C24 C25 C26 -173.3(4) . . . . ?
C29 C24 C25 C30 0.0(8) . . . . ?
C29 C24 C25 Ru2 124.0(5) . . . . ?
C30 C25 C26 C27 -173.0(4) . . . . ?
C30 C25 C26 C31 -0.7(7) . . . . ?
C30 C25 C26 Ru2 124.5(5) . . . . ?
C31 C26 C27 C23 -173.6(4) . . . . ?
C31 C26 C27 C32 3.0(7) . . . . ?
C31 C26 C27 Ru2 125.1(5) . . . . ?
F4 C19 C20 C21 -179.8(5) . . . . ?
F4 C19 C20 F5 0.4(7) . . . . ?
F5 C20 C21 C22 178.8(4) . . . . ?
F5 C20 C21 F6 -1.3(7) . . . . ?
F6 C21 C22 C17 -177.9(4) . . . . ?
Ru2 B2 C17 C18 60.5(7) 2_765 . . . ?
Ru2 B2 C17 C18 -120.7(5) . . . . ?
Ru2 B2 C17 C22 57.6(7) . . . . ?
Ru2 B2 C17 C22 -121.2(5) 2_765 . . . ?
Ru2 C23 C24 C25 62.7(3) . . . . ?
Ru2 C23 C24 C29 -123.0(5) . . . . ?
Ru2 C23 C27 C26 -62.3(3) . . . . ?
Ru2 C23 C27 C32 121.1(4) . . . . ?
Ru2 C24 C25 C26 62.7(3) . . . . ?
Ru2 C24 C25 C30 -124.0(5) . . . . ?
Ru2 C25 C26 C27 62.4(3) . . . . ?
Ru2 C25 C26 C31 -125.3(5) . . . . ?
Ru2 C26 C27 C23 61.2(3) . . . . ?
Ru2 C26 C27 C32 -122.1(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_21may09wyl2_0m
_database_code_depnum_ccdc_archive 'CCDC 2150388'
loop_
_audit_author_name
_audit_author_address
'Tongdao Wang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-02-07 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H56 B2 Ru2'
_chemical_formula_sum            'C38 H56 B2 Ru2'
_chemical_formula_weight         736.58

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

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

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

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

_cell_length_a                   20.8857(12)
_cell_length_b                   15.8426(10)
_cell_length_c                   22.4748(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7436.5(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9305
_cell_measurement_theta_min      2.505
_cell_measurement_theta_max      25.815

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             3056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.835
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6821
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_reflns_number            182500
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.506
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6547
_reflns_number_gt                5358
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0261P)²+3.1536P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6547
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0567
_refine_ls_wR_factor_gt          0.0539
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.03091(12) 0.26099(18) 0.34285(12) 0.0391(6) Uani 1 1 d . . . . .
B2 B 0.10804(12) 0.31237(18) 0.44714(12) 0.0401(6) Uani 1 1 d . . . . .
C1 C -0.00910(11) 0.23004(15) 0.28766(10) 0.0422(6) Uani 1 1 d . . . . .
C2 C -0.06516(11) 0.26823(16) 0.26624(10) 0.0462(6) Uani 1 1 d . . . . .
C3 C -0.09537(14) 0.2343(2) 0.21650(13) 0.0689(8) Uani 1 1 d . . . . .
H14 H -0.132222 0.260035 0.202026 0.083 Uiso 1 1 calc R U . . .
C4 C -0.07225(16) 0.1639(2) 0.18826(14) 0.0808(10) Uani 1 1 d . . . . .
H13 H -0.093329 0.142570 0.155042 0.097 Uiso 1 1 calc R U . . .
C5 C -0.01824(15) 0.1250(2) 0.20892(13) 0.0769(9) Uani 1 1 d . . . . .
H12 H -0.002563 0.076769 0.190380 0.092 Uiso 1 1 calc R U . . .
C6 C 0.01263(14) 0.15857(19) 0.25778(12) 0.0621(7) Uani 1 1 d . . . . .
H11 H 0.049650 0.132252 0.271366 0.075 Uiso 1 1 calc R U . . .
C7 C -0.09323(12) 0.34527(17) 0.29561(11) 0.0529(6) Uani 1 1 d . . . . .
H16 H -0.067717 0.356832 0.331288 0.064 Uiso 1 1 calc R U . . .
C8 C -0.0902(2) 0.4223(2) 0.25707(18) 0.1214(15) Uani 1 1 d . . . . .
H18A H -0.047361 0.429569 0.242571 0.182 Uiso 1 1 calc R U . . .
H18B H -0.102490 0.470878 0.279892 0.182 Uiso 1 1 calc R U . . .
H18C H -0.118957 0.415724 0.224038 0.182 Uiso 1 1 calc R U . . .
C9 C -0.16119(19) 0.3311(3) 0.3154(2) 0.1223(16) Uani 1 1 d . . . . .
H17A H -0.187820 0.321554 0.281277 0.183 Uiso 1 1 calc R U . . .
H17B H -0.176161 0.379991 0.336515 0.183 Uiso 1 1 calc R U . . .
H17C H -0.162955 0.282804 0.341155 0.183 Uiso 1 1 calc R U . . .
C10 C 0.15182(11) 0.33623(16) 0.50187(10) 0.0449(6) Uani 1 1 d . . . . .
C11 C 0.14980(13) 0.41347(19) 0.53244(11) 0.0587(7) Uani 1 1 d . . . . .
C12 C 0.19219(16) 0.4256(3) 0.58019(14) 0.0868(11) Uani 1 1 d . . . . .
H5 H 0.191054 0.476458 0.600866 0.104 Uiso 1 1 calc R U . . .
C13 C 0.23480(15) 0.3654(3) 0.59713(14) 0.0925(12) Uani 1 1 d . . . . .
H4 H 0.262519 0.375591 0.628708 0.111 Uiso 1 1 calc R U . . .
C14 C 0.23694(14) 0.2905(3) 0.56799(13) 0.0783(10) Uani 1 1 d . . . . .
H3 H 0.265851 0.249005 0.579626 0.094 Uiso 1 1 calc R U . . .
C15 C 0.19612(13) 0.27641(19) 0.52123(12) 0.0598(7) Uani 1 1 d . . . . .
H2 H 0.198069 0.224790 0.501614 0.072 Uiso 1 1 calc R U . . .
C16 C 0.10239(17) 0.4812(2) 0.51629(15) 0.0817(10) Uani 1 1 d . . . . .
H7 H 0.076800 0.459611 0.483059 0.098 Uiso 1 1 calc R U . . .
C17 C 0.1337(3) 0.5614(3) 0.4954(3) 0.175(2) Uani 1 1 d . . . . .
H9A H 0.164387 0.579663 0.524421 0.263 Uiso 1 1 calc R U . . .
H9B H 0.101679 0.604251 0.490229 0.263 Uiso 1 1 calc R U . . .
H9C H 0.154903 0.551332 0.458173 0.263 Uiso 1 1 calc R U . . .
C18 C 0.0566(2) 0.4983(3) 0.56721(17) 0.1311(18) Uani 1 1 d . . . . .
H8A H 0.030427 0.449421 0.573899 0.197 Uiso 1 1 calc R U . . .
H8B H 0.029841 0.545563 0.557397 0.197 Uiso 1 1 calc R U . . .
H8C H 0.080571 0.510786 0.602586 0.197 Uiso 1 1 calc R U . . .
C19 C 0.22508(11) 0.3492(2) 0.34654(11) 0.0553(7) Uani 1 1 d . . . . .
C20 C 0.22321(11) 0.26086(19) 0.34674(12) 0.0552(7) Uani 1 1 d . . . . .
C21 C 0.18828(12) 0.23432(17) 0.29588(12) 0.0551(7) Uani 1 1 d . . . . .
C22 C 0.16779(12) 0.30709(18) 0.26468(11) 0.0527(7) Uani 1 1 d . . . . .
C23 C 0.18945(12) 0.37912(17) 0.29667(11) 0.0535(7) Uani 1 1 d . . . . .
C24 C 0.26168(14) 0.4044(2) 0.38963(15) 0.0889(11) Uani 1 1 d . . . . .
H24A H 0.241808 0.458971 0.391725 0.133 Uiso 1 1 calc R U . . .
H24B H 0.305062 0.410478 0.376182 0.133 Uiso 1 1 calc R U . . .
H24C H 0.261404 0.378815 0.428348 0.133 Uiso 1 1 calc R U . . .
C25 C 0.26015(15) 0.2022(2) 0.38645(15) 0.0908(12) Uani 1 1 d . . . . .
H25A H 0.279870 0.234011 0.417866 0.136 Uiso 1 1 calc R U . . .
H25B H 0.292616 0.174058 0.363652 0.136 Uiso 1 1 calc R U . . .
H25C H 0.231579 0.161162 0.403218 0.136 Uiso 1 1 calc R U . . .
C26 C 0.18534(17) 0.1449(2) 0.27369(17) 0.0913(11) Uani 1 1 d . . . . .
H26A H 0.174491 0.107924 0.306009 0.137 Uiso 1 1 calc R U . . .
H26B H 0.226271 0.129060 0.257760 0.137 Uiso 1 1 calc R U . . .
H26C H 0.153396 0.140513 0.243133 0.137 Uiso 1 1 calc R U . . .
C27 C 0.13413(15) 0.3090(2) 0.20584(12) 0.0824(10) Uani 1 1 d . . . . .
H27A H 0.109196 0.258479 0.201226 0.124 Uiso 1 1 calc R U . . .
H27B H 0.165167 0.312348 0.174429 0.124 Uiso 1 1 calc R U . . .
H27C H 0.106439 0.357278 0.204158 0.124 Uiso 1 1 calc R U . . .
C28 C 0.18382(17) 0.4691(2) 0.27593(15) 0.0887(11) Uani 1 1 d . . . . .
H28A H 0.143799 0.476631 0.255609 0.133 Uiso 1 1 calc R U . . .
H28B H 0.218449 0.481827 0.249313 0.133 Uiso 1 1 calc R U . . .
H28C H 0.185625 0.506243 0.309636 0.133 Uiso 1 1 calc R U . . .
C29 C 0.02816(13) 0.14962(18) 0.51666(11) 0.0542(7) Uani 1 1 d . . . . .
C30 C 0.06905(12) 0.10402(17) 0.47848(12) 0.0534(7) Uani 1 1 d . . . . .
C31 C 0.03370(13) 0.08110(17) 0.42696(12) 0.0562(7) Uani 1 1 d . . . . .
C32 C -0.02933(12) 0.11163(17) 0.43333(11) 0.0522(6) Uani 1 1 d . . . . .
C33 C -0.03339(12) 0.15620(17) 0.48825(12) 0.0521(6) Uani 1 1 d . . . . .
C34 C 0.04446(17) 0.1824(2) 0.57742(12) 0.0877(11) Uani 1 1 d . . . . .
H34A H 0.036987 0.138959 0.606409 0.132 Uiso 1 1 calc R U . . .
H34B H 0.018107 0.230384 0.586302 0.132 Uiso 1 1 calc R U . . .
H34C H 0.088707 0.198691 0.578437 0.132 Uiso 1 1 calc R U . . .
C35 C 0.13456(14) 0.0705(2) 0.49260(16) 0.0868(11) Uani 1 1 d . . . . .
H35A H 0.151336 0.099372 0.526773 0.130 Uiso 1 1 calc R U . . .
H35B H 0.162378 0.079589 0.459203 0.130 Uiso 1 1 calc R U . . .
H35C H 0.131853 0.011169 0.500852 0.130 Uiso 1 1 calc R U . . .
C36 C 0.05726(18) 0.0219(2) 0.37958(15) 0.0884(11) Uani 1 1 d . . . . .
H36A H 0.099623 0.038077 0.367602 0.133 Uiso 1 1 calc R U . . .
H36B H 0.029067 0.024268 0.345887 0.133 Uiso 1 1 calc R U . . .
H36C H 0.058130 -0.034656 0.394987 0.133 Uiso 1 1 calc R U . . .
C37 C -0.08373(15) 0.0956(2) 0.39139(14) 0.0834(10) Uani 1 1 d . . . . .
H37A H -0.068950 0.101137 0.351137 0.125 Uiso 1 1 calc R U . . .
H37B H -0.117244 0.135730 0.398641 0.125 Uiso 1 1 calc R U . . .
H37C H -0.099868 0.039479 0.397514 0.125 Uiso 1 1 calc R U . . .
C38 C -0.09283(15) 0.1930(2) 0.51558(16) 0.0851(11) Uani 1 1 d . . . . .
H38A H -0.115894 0.149521 0.536200 0.128 Uiso 1 1 calc R U . . .
H38B H -0.119411 0.216346 0.484859 0.128 Uiso 1 1 calc R U . . .
H38C H -0.081145 0.236679 0.543129 0.128 Uiso 1 1 calc R U . . .
H1A H 0.0553(10) 0.3433(14) 0.3313(9) 0.043(6) Uiso 1 1 d . . . . .
H1B H 0.1067(11) 0.3832(15) 0.4023(10) 0.058(7) Uiso 1 1 d . . . . .
H2A H 0.0405(10) 0.3122(14) 0.4641(10) 0.045(6) Uiso 1 1 d . . . . .
H2B H -0.0121(11) 0.2820(14) 0.3949(10) 0.046(6) Uiso 1 1 d . . . . .
Ru1 Ru 0.12211(2) 0.31216(2) 0.35536(2) 0.03566(7) Uani 1 1 d . . . . .
Ru2 Ru 0.03533(2) 0.22457(2) 0.43197(2) 0.03598(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C1 1.574(3) . ?
B1 Ru2 2.087(3) . ?
B1 Ru1 2.089(3) . ?
B1 H1A 1.42(2) . ?
B1 H2B 1.51(2) . ?
B2 C10 1.579(3) . ?
B2 Ru1 2.083(3) . ?
B2 Ru2 2.087(3) . ?
B2 H1B 1.51(2) . ?
B2 H2A 1.46(2) . ?
C1 C6 1.393(4) . ?
C1 C2 1.403(3) . ?
C2 C3 1.392(3) . ?
C2 C7 1.506(4) . ?
C3 C4 1.371(4) . ?
C3 H14 0.9300 . ?
C4 C5 1.366(4) . ?
C4 H13 0.9300 . ?
C5 C6 1.380(4) . ?
C5 H12 0.9300 . ?
C6 H11 0.9300 . ?
C7 C8 1.497(4) . ?
C7 C9 1.505(4) . ?
C7 H16 0.9800 . ?
C8 H18A 0.9600 . ?
C8 H18B 0.9600 . ?
C8 H18C 0.9600 . ?
C9 H17A 0.9600 . ?
C9 H17B 0.9600 . ?
C9 H17C 0.9600 . ?
C10 C15 1.394(4) . ?
C10 C11 1.404(4) . ?
C11 C12 1.404(4) . ?
C11 C16 1.505(4) . ?
C12 C13 1.359(5) . ?
C12 H5 0.9300 . ?
C13 C14 1.356(5) . ?
C13 H4 0.9300 . ?
C14 C15 1.372(4) . ?
C14 H3 0.9300 . ?
C15 H2 0.9300 . ?
C16 C17 1.503(6) . ?
C16 C18 1.516(5) . ?
C16 H7 0.9800 . ?
C17 H9A 0.9600 . ?
C17 H9B 0.9600 . ?
C17 H9C 0.9600 . ?
C18 H8A 0.9600 . ?
C18 H8B 0.9600 . ?
C18 H8C 0.9600 . ?
C19 C20 1.401(4) . ?
C19 C23 1.426(4) . ?
C19 C24 1.512(4) . ?
C19 Ru1 2.238(2) . ?
C20 C21 1.420(4) . ?
C20 C25 1.501(4) . ?
C20 Ru1 2.271(2) . ?
C21 C22 1.415(4) . ?
C21 C26 1.503(4) . ?
C21 Ru1 2.284(2) . ?
C22 C23 1.423(4) . ?
C22 C27 1.498(4) . ?
C22 Ru1 2.252(2) . ?
C23 C28 1.504(4) . ?
C23 Ru1 2.201(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.410(4) . ?
C29 C33 1.439(3) . ?
C29 C34 1.500(4) . ?
C29 Ru2 2.248(2) . ?
C30 C31 1.420(4) . ?
C30 C35 1.501(4) . ?
C30 Ru2 2.288(2) . ?
C31 C32 1.410(4) . ?
C31 C36 1.502(4) . ?
C31 Ru2 2.276(3) . ?
C32 C33 1.424(4) . ?
C32 C37 1.498(4) . ?
C32 Ru2 2.242(2) . ?
C33 C38 1.503(4) . ?
C33 Ru2 2.198(2) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
Ru1 Ru2 2.8592(3) . ?
Ru1 H1A 1.58(2) . ?
Ru1 H1B 1.58(2) . ?
Ru2 H2A 1.57(2) . ?
Ru2 H2B 1.58(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 B1 Ru2 133.94(18) . . ?
C1 B1 Ru1 135.32(18) . . ?
Ru2 B1 Ru1 86.43(10) . . ?
C1 B1 H1A 109.3(9) . . ?
Ru2 B1 H1A 114.4(8) . . ?
Ru1 B1 H1A 49.0(9) . . ?
C1 B1 H2B 111.3(9) . . ?
Ru2 B1 H2B 49.0(8) . . ?
Ru1 B1 H2B 110.6(8) . . ?
H1A B1 H2B 98.8(12) . . ?
C10 B2 Ru1 133.64(18) . . ?
C10 B2 Ru2 135.09(19) . . ?
Ru1 B2 Ru2 86.56(10) . . ?
C10 B2 H1B 110.6(9) . . ?
Ru1 B2 H1B 48.9(9) . . ?
Ru2 B2 H1B 111.9(9) . . ?
C10 B2 H2A 110.9(9) . . ?
Ru1 B2 H2A 113.2(9) . . ?
Ru2 B2 H2A 48.6(9) . . ?
H1B B2 H2A 99.1(12) . . ?
C6 C1 C2 117.2(2) . . ?
C6 C1 B1 117.4(2) . . ?
C2 C1 B1 125.4(2) . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 C7 119.3(2) . . ?
C1 C2 C7 121.6(2) . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H14 119.1 . . ?
C2 C3 H14 119.1 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H13 120.0 . . ?
C3 C4 H13 120.0 . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 H12 120.6 . . ?
C6 C5 H12 120.6 . . ?
C5 C6 C1 123.0(3) . . ?
C5 C6 H11 118.5 . . ?
C1 C6 H11 118.5 . . ?
C8 C7 C9 109.4(3) . . ?
C8 C7 C2 113.0(3) . . ?
C9 C7 C2 112.1(2) . . ?
C8 C7 H16 107.4 . . ?
C9 C7 H16 107.4 . . ?
C2 C7 H16 107.4 . . ?
C7 C8 H18A 109.5 . . ?
C7 C8 H18B 109.5 . . ?
H18A C8 H18B 109.5 . . ?
C7 C8 H18C 109.5 . . ?
H18A C8 H18C 109.5 . . ?
H18B C8 H18C 109.5 . . ?
C7 C9 H17A 109.5 . . ?
C7 C9 H17B 109.5 . . ?
H17A C9 H17B 109.5 . . ?
C7 C9 H17C 109.5 . . ?
H17A C9 H17C 109.5 . . ?
H17B C9 H17C 109.5 . . ?
C15 C10 C11 117.4(2) . . ?
C15 C10 B2 117.7(2) . . ?
C11 C10 B2 124.9(2) . . ?
C10 C11 C12 118.3(3) . . ?
C10 C11 C16 121.6(2) . . ?
C12 C11 C16 120.1(3) . . ?
C13 C12 C11 122.0(3) . . ?
C13 C12 H5 119.0 . . ?
C11 C12 H5 119.0 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H4 120.0 . . ?
C12 C13 H4 120.0 . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 H3 120.3 . . ?
C15 C14 H3 120.3 . . ?
C14 C15 C10 122.8(3) . . ?
C14 C15 H2 118.6 . . ?
C10 C15 H2 118.6 . . ?
C17 C16 C11 113.1(3) . . ?
C17 C16 C18 111.0(4) . . ?
C11 C16 C18 111.1(3) . . ?
C17 C16 H7 107.1 . . ?
C11 C16 H7 107.1 . . ?
C18 C16 H7 107.1 . . ?
C16 C17 H9A 109.5 . . ?
C16 C17 H9B 109.5 . . ?
H9A C17 H9B 109.5 . . ?
C16 C17 H9C 109.5 . . ?
H9A C17 H9C 109.5 . . ?
H9B C17 H9C 109.5 . . ?
C16 C18 H8A 109.5 . . ?
C16 C18 H8B 109.5 . . ?
H8A C18 H8B 109.5 . . ?
C16 C18 H8C 109.5 . . ?
H8A C18 H8C 109.5 . . ?
H8B C18 H8C 109.5 . . ?
C20 C19 C23 108.7(2) . . ?
C20 C19 C24 126.1(3) . . ?
C23 C19 C24 125.1(3) . . ?
C20 C19 Ru1 73.18(14) . . ?
C23 C19 Ru1 69.84(14) . . ?
C24 C19 Ru1 125.50(19) . . ?
C19 C20 C21 107.9(2) . . ?
C19 C20 C25 127.3(3) . . ?
C21 C20 C25 124.0(3) . . ?
C19 C20 Ru1 70.63(14) . . ?
C21 C20 Ru1 72.35(14) . . ?
C25 C20 Ru1 130.42(18) . . ?
C22 C21 C20 108.2(2) . . ?
C22 C21 C26 126.2(3) . . ?
C20 C21 C26 124.5(3) . . ?
C22 C21 Ru1 70.57(14) . . ?
C20 C21 Ru1 71.33(15) . . ?
C26 C21 Ru1 132.71(19) . . ?
C21 C22 C23 107.9(2) . . ?
C21 C22 C27 126.5(3) . . ?
C23 C22 C27 125.4(3) . . ?
C21 C22 Ru1 73.08(14) . . ?
C23 C22 Ru1 69.44(14) . . ?
C27 C22 Ru1 126.83(19) . . ?
C22 C23 C19 107.3(2) . . ?
C22 C23 C28 125.4(3) . . ?
C19 C23 C28 126.8(3) . . ?
C22 C23 Ru1 73.32(14) . . ?
C19 C23 Ru1 72.69(14) . . ?
C28 C23 Ru1 126.3(2) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C33 108.0(2) . . ?
C30 C29 C34 126.4(3) . . ?
C33 C29 C34 125.6(3) . . ?
C30 C29 Ru2 73.45(14) . . ?
C33 C29 Ru2 69.25(13) . . ?
C34 C29 Ru2 125.0(2) . . ?
C29 C30 C31 108.2(2) . . ?
C29 C30 C35 127.2(3) . . ?
C31 C30 C35 123.8(3) . . ?
C29 C30 Ru2 70.36(14) . . ?
C31 C30 Ru2 71.39(15) . . ?
C35 C30 Ru2 132.22(19) . . ?
C32 C31 C30 108.3(2) . . ?
C32 C31 C36 126.3(3) . . ?
C30 C31 C36 124.6(3) . . ?
C32 C31 Ru2 70.51(15) . . ?
C30 C31 Ru2 72.34(15) . . ?
C36 C31 Ru2 130.86(19) . . ?
C31 C32 C33 108.3(2) . . ?
C31 C32 C37 125.9(3) . . ?
C33 C32 C37 125.8(3) . . ?
C31 C32 Ru2 73.14(15) . . ?
C33 C32 Ru2 69.64(14) . . ?
C37 C32 Ru2 125.73(19) . . ?
C32 C33 C29 107.2(2) . . ?
C32 C33 C38 126.6(3) . . ?
C29 C33 C38 125.8(3) . . ?
C32 C33 Ru2 72.95(14) . . ?
C29 C33 Ru2 73.01(14) . . ?
C38 C33 Ru2 125.7(2) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
B2 Ru1 B1 90.30(10) . . ?
B2 Ru1 C23 133.06(11) . . ?
B1 Ru1 C23 133.55(10) . . ?
B2 Ru1 C19 102.88(10) . . ?
B1 Ru1 C19 165.01(10) . . ?
C23 Ru1 C19 37.47(9) . . ?
B2 Ru1 C22 162.91(10) . . ?
B1 Ru1 C22 104.52(10) . . ?
C23 Ru1 C22 37.24(9) . . ?
C19 Ru1 C22 61.45(9) . . ?
B2 Ru1 C20 102.49(10) . . ?
B1 Ru1 C20 134.22(11) . . ?
C23 Ru1 C20 61.78(10) . . ?
C19 Ru1 C20 36.18(10) . . ?
C22 Ru1 C20 61.05(9) . . ?
B2 Ru1 C21 131.73(10) . . ?
B1 Ru1 C21 105.27(10) . . ?
C23 Ru1 C21 61.50(10) . . ?
C19 Ru1 C21 60.56(10) . . ?
C22 Ru1 C21 36.36(9) . . ?
C20 Ru1 C21 36.32(10) . . ?
B2 Ru1 Ru2 46.78(8) . . ?
B1 Ru1 Ru2 46.75(7) . . ?
C23 Ru1 Ru2 179.61(7) . . ?
C19 Ru1 Ru2 142.17(7) . . ?
C22 Ru1 Ru2 142.78(7) . . ?
C20 Ru1 Ru2 117.85(7) . . ?
C21 Ru1 Ru2 118.29(7) . . ?
B2 Ru1 H1A 102.4(7) . . ?
B1 Ru1 H1A 42.9(8) . . ?
C23 Ru1 H1A 102.1(8) . . ?
C19 Ru1 H1A 137.6(8) . . ?
C22 Ru1 H1A 94.3(7) . . ?
C20 Ru1 H1A 155.0(7) . . ?
C21 Ru1 H1A 120.2(8) . . ?
Ru2 Ru1 H1A 78.3(8) . . ?
B2 Ru1 H1B 46.1(9) . . ?
B1 Ru1 H1B 100.5(8) . . ?
C23 Ru1 H1B 100.8(9) . . ?
C19 Ru1 H1B 93.9(8) . . ?
C22 Ru1 H1B 135.9(9) . . ?
C20 Ru1 H1B 120.1(8) . . ?
C21 Ru1 H1B 154.3(8) . . ?
Ru2 Ru1 H1B 79.3(8) . . ?
H1A Ru1 H1B 80.0(11) . . ?
B1 Ru2 B2 90.26(10) . . ?
B1 Ru2 C33 131.28(10) . . ?
B2 Ru2 C33 135.18(10) . . ?
B1 Ru2 C32 101.96(10) . . ?
B2 Ru2 C32 165.43(10) . . ?
C33 Ru2 C32 37.41(9) . . ?
B1 Ru2 C29 162.90(11) . . ?
B2 Ru2 C29 105.20(10) . . ?
C33 Ru2 C29 37.75(9) . . ?
C32 Ru2 C29 61.76(9) . . ?
B1 Ru2 C31 103.18(10) . . ?
B2 Ru2 C31 133.19(10) . . ?
C33 Ru2 C31 61.75(10) . . ?
C32 Ru2 C31 36.36(9) . . ?
C29 Ru2 C31 60.89(10) . . ?
B1 Ru2 C30 133.07(10) . . ?
B2 Ru2 C30 104.93(10) . . ?
C33 Ru2 C30 61.76(9) . . ?
C32 Ru2 C30 60.86(9) . . ?
C29 Ru2 C30 36.19(10) . . ?
C31 Ru2 C30 36.26(9) . . ?
B1 Ru2 Ru1 46.82(7) . . ?
B2 Ru2 Ru1 46.66(7) . . ?
C33 Ru2 Ru1 178.07(7) . . ?
C32 Ru2 Ru1 141.02(7) . . ?
C29 Ru2 Ru1 143.93(7) . . ?
C31 Ru2 Ru1 117.66(6) . . ?
C30 Ru2 Ru1 119.01(6) . . ?
B1 Ru2 H2A 101.5(8) . . ?
B2 Ru2 H2A 44.3(8) . . ?
C33 Ru2 H2A 102.5(8) . . ?
C32 Ru2 H2A 137.9(8) . . ?
C29 Ru2 H2A 94.7(8) . . ?
C31 Ru2 H2A 155.2(8) . . ?
C30 Ru2 H2A 120.5(8) . . ?
Ru1 Ru2 H2A 78.7(8) . . ?
B1 Ru2 H2B 46.2(8) . . ?
B2 Ru2 H2B 99.1(8) . . ?
C33 Ru2 H2B 100.2(8) . . ?
C32 Ru2 H2B 95.1(8) . . ?
C29 Ru2 H2B 135.0(8) . . ?
C31 Ru2 H2B 122.6(8) . . ?
C30 Ru2 H2B 155.9(8) . . ?
Ru1 Ru2 H2B 78.5(8) . . ?
H2A Ru2 H2B 77.1(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru2 B1 C1 C6 -81.4(3) . . . . ?
Ru1 B1 C1 C6 67.0(3) . . . . ?
Ru2 B1 C1 C2 98.2(3) . . . . ?
Ru1 B1 C1 C2 -113.4(3) . . . . ?
C6 C1 C2 C3 -0.9(4) . . . . ?
B1 C1 C2 C3 179.5(2) . . . . ?
C6 C1 C2 C7 179.4(2) . . . . ?
B1 C1 C2 C7 -0.2(4) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C7 C2 C3 C4 -179.5(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C4 C5 C6 C1 0.7(5) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
B1 C1 C6 C5 179.8(3) . . . . ?
C3 C2 C7 C8 -66.4(4) . . . . ?
C1 C2 C7 C8 113.3(3) . . . . ?
C3 C2 C7 C9 57.8(4) . . . . ?
C1 C2 C7 C9 -122.5(3) . . . . ?
Ru1 B2 C10 C15 -80.4(3) . . . . ?
Ru2 B2 C10 C15 66.6(3) . . . . ?
Ru1 B2 C10 C11 99.2(3) . . . . ?
Ru2 B2 C10 C11 -113.8(3) . . . . ?
C15 C10 C11 C12 0.0(4) . . . . ?
B2 C10 C11 C12 -179.6(3) . . . . ?
C15 C10 C11 C16 -178.1(3) . . . . ?
B2 C10 C11 C16 2.2(4) . . . . ?
C10 C11 C12 C13 0.4(5) . . . . ?
C16 C11 C12 C13 178.5(3) . . . . ?
C11 C12 C13 C14 -0.6(6) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
C13 C14 C15 C10 0.0(5) . . . . ?
C11 C10 C15 C14 -0.2(4) . . . . ?
B2 C10 C15 C14 179.5(3) . . . . ?
C10 C11 C16 C17 -117.8(4) . . . . ?
C12 C11 C16 C17 64.1(4) . . . . ?
C10 C11 C16 C18 116.6(3) . . . . ?
C12 C11 C16 C18 -61.5(4) . . . . ?
C23 C19 C20 C21 2.0(3) . . . . ?
C24 C19 C20 C21 -174.8(2) . . . . ?
Ru1 C19 C20 C21 63.16(17) . . . . ?
C23 C19 C20 C25 172.2(2) . . . . ?
C24 C19 C20 C25 -4.6(4) . . . . ?
Ru1 C19 C20 C25 -126.6(3) . . . . ?
C23 C19 C20 Ru1 -61.18(17) . . . . ?
C24 C19 C20 Ru1 122.0(3) . . . . ?
C19 C20 C21 C22 -0.8(3) . . . . ?
C25 C20 C21 C22 -171.4(2) . . . . ?
Ru1 C20 C21 C22 61.25(17) . . . . ?
C19 C20 C21 C26 168.4(2) . . . . ?
C25 C20 C21 C26 -2.2(4) . . . . ?
Ru1 C20 C21 C26 -129.5(3) . . . . ?
C19 C20 C21 Ru1 -62.05(17) . . . . ?
C25 C20 C21 Ru1 127.3(2) . . . . ?
C20 C21 C22 C23 -0.7(3) . . . . ?
C26 C21 C22 C23 -169.7(3) . . . . ?
Ru1 C21 C22 C23 61.06(17) . . . . ?
C20 C21 C22 C27 174.6(2) . . . . ?
C26 C21 C22 C27 5.6(4) . . . . ?
Ru1 C21 C22 C27 -123.7(3) . . . . ?
C20 C21 C22 Ru1 -61.73(17) . . . . ?
C26 C21 C22 Ru1 129.3(3) . . . . ?
C21 C22 C23 C19 1.9(3) . . . . ?
C27 C22 C23 C19 -173.5(2) . . . . ?
Ru1 C22 C23 C19 65.27(17) . . . . ?
C21 C22 C23 C28 173.5(3) . . . . ?
C27 C22 C23 C28 -1.8(4) . . . . ?
Ru1 C22 C23 C28 -123.1(3) . . . . ?
C21 C22 C23 Ru1 -63.40(17) . . . . ?
C27 C22 C23 Ru1 121.3(3) . . . . ?
C20 C19 C23 C22 -2.4(3) . . . . ?
C24 C19 C23 C22 174.4(2) . . . . ?
Ru1 C19 C23 C22 -65.69(17) . . . . ?
C20 C19 C23 C28 -173.9(3) . . . . ?
C24 C19 C23 C28 2.9(4) . . . . ?
Ru1 C19 C23 C28 122.8(3) . . . . ?
C20 C19 C23 Ru1 63.31(17) . . . . ?
C24 C19 C23 Ru1 -119.9(3) . . . . ?
C33 C29 C30 C31 -0.7(3) . . . . ?
C34 C29 C30 C31 176.7(3) . . . . ?
Ru2 C29 C30 C31 -61.71(18) . . . . ?
C33 C29 C30 C35 -170.3(3) . . . . ?
C34 C29 C30 C35 7.1(5) . . . . ?
Ru2 C29 C30 C35 128.7(3) . . . . ?
C33 C29 C30 Ru2 61.00(17) . . . . ?
C34 C29 C30 Ru2 -121.6(3) . . . . ?
C29 C30 C31 C32 -0.6(3) . . . . ?
C35 C30 C31 C32 169.4(2) . . . . ?
Ru2 C30 C31 C32 -61.67(18) . . . . ?
C29 C30 C31 C36 -171.0(3) . . . . ?
C35 C30 C31 C36 -1.0(4) . . . . ?
Ru2 C30 C31 C36 127.9(3) . . . . ?
C29 C30 C31 Ru2 61.05(18) . . . . ?
C35 C30 C31 Ru2 -128.9(3) . . . . ?
C30 C31 C32 C33 1.7(3) . . . . ?
C36 C31 C32 C33 171.9(3) . . . . ?
Ru2 C31 C32 C33 -61.12(18) . . . . ?
C30 C31 C32 C37 -174.9(3) . . . . ?
C36 C31 C32 C37 -4.7(4) . . . . ?
Ru2 C31 C32 C37 122.3(3) . . . . ?
C30 C31 C32 Ru2 62.84(18) . . . . ?
C36 C31 C32 Ru2 -127.0(3) . . . . ?
C31 C32 C33 C29 -2.1(3) . . . . ?
C37 C32 C33 C29 174.5(3) . . . . ?
Ru2 C32 C33 C29 -65.50(17) . . . . ?
C31 C32 C33 C38 -174.5(3) . . . . ?
C37 C32 C33 C38 2.1(4) . . . . ?
Ru2 C32 C33 C38 122.1(3) . . . . ?
C31 C32 C33 Ru2 63.35(18) . . . . ?
C37 C32 C33 Ru2 -120.0(3) . . . . ?
C30 C29 C33 C32 1.8(3) . . . . ?
C34 C29 C33 C32 -175.7(3) . . . . ?
Ru2 C29 C33 C32 65.46(17) . . . . ?
C30 C29 C33 C38 174.2(3) . . . . ?
C34 C29 C33 C38 -3.3(4) . . . . ?
Ru2 C29 C33 C38 -122.1(3) . . . . ?
C30 C29 C33 Ru2 -63.70(18) . . . . ?
C34 C29 C33 Ru2 118.8(3) . . . . ?

_refine_diff_density_max         0.225
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.046



####################################################################### 
# 
# 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_19may29j_0m
_database_code_depnum_ccdc_archive 'CCDC 2150384'
loop_
_audit_author_name
_audit_author_address
'Tongdao Wang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-02-07 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;
_audit_creation_date             2022-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H44 B2 Ru2'
_chemical_formula_sum            'C32 H44 B2 Ru2'
_chemical_formula_weight         652.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.8015(9)
_cell_length_b                   17.1267(15)
_cell_length_c                   17.3776(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2917.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9373
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.227
_cell_measurement_theta_min      2.344
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.678
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0782 before and 0.0397 after correction.
The Ratio of minimum to maximum transmission is 0.8238.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20694
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.284
_diffrn_reflns_theta_min         2.344
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3952
_reflns_number_total             4550
_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       'SAINT V8.40A (Bruker, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         2.676
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         4550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.144
_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)+(0.0233P)²+7.0792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0784
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.4439(3) 0.47376(14) 0.07561(14) 0.0132(4) Uani 1 1 d . . . . .
C1 C 0.3805(2) 0.44499(13) 0.15273(13) 0.0138(4) Uani 1 1 d . . . . .
C2 C 0.4376(2) 0.46582(14) 0.22412(13) 0.0166(4) Uani 1 1 d . . . . .
H2 H 0.515080 0.499086 0.225480 0.020 Uiso 1 1 calc R . . . .
C3 C 0.3823(3) 0.43848(15) 0.29276(14) 0.0203(5) Uani 1 1 d . . . . .
H3 H 0.423376 0.452439 0.340336 0.024 Uiso 1 1 calc R . . . .
C4 C 0.2673(3) 0.39081(15) 0.29222(14) 0.0220(5) Uani 1 1 d . . . . .
H4 H 0.229406 0.372412 0.339167 0.026 Uiso 1 1 calc R . . . .
C5 C 0.2085(3) 0.37047(16) 0.22247(15) 0.0230(5) Uani 1 1 d . . . . .
H5 H 0.129260 0.338536 0.221644 0.028 Uiso 1 1 calc R . . . .
C6 C 0.2649(3) 0.39657(14) 0.15378(14) 0.0185(4) Uani 1 1 d . . . . .
H6 H 0.224340 0.381315 0.106457 0.022 Uiso 1 1 calc R . . . .
C7 C 0.6659(2) 0.35285(14) 0.04671(13) 0.0147(4) Uani 1 1 d . . . . .
C8 C 0.5593(2) 0.30212(13) 0.02092(14) 0.0165(4) Uani 1 1 d . . . . .
C9 C 0.5601(2) 0.30120(13) -0.06143(14) 0.0174(4) Uani 1 1 d . . . . .
C10 C 0.6689(2) 0.35113(13) -0.08639(13) 0.0156(4) Uani 1 1 d . . . . .
C11 C 0.7331(2) 0.38344(13) -0.02002(13) 0.0145(4) Uani 1 1 d . . . . .
C12 C 0.7095(3) 0.36546(19) 0.12856(15) 0.0300(6) Uani 1 1 d . . . . .
H12A H 0.740868 0.419396 0.135010 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.783960 0.329485 0.141173 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.632094 0.355738 0.162950 0.045 Uiso 1 1 calc GR . . . .
C13 C 0.4697(3) 0.25315(17) 0.0710(2) 0.0346(7) Uani 1 1 d . . . . .
H13A H 0.460973 0.277768 0.121675 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.510080 0.201136 0.076846 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.379329 0.248425 0.047351 0.052 Uiso 1 1 calc GR . . . .
C14 C 0.4746(3) 0.24906(17) -0.1115(2) 0.0360(8) Uani 1 1 d . . . . .
H14A H 0.382106 0.245685 -0.090315 0.054 Uiso 1 1 calc GR . . . .
H14B H 0.515228 0.196812 -0.113185 0.054 Uiso 1 1 calc GR . . . .
H14C H 0.470631 0.270674 -0.163672 0.054 Uiso 1 1 calc GR . . . .
C15 C 0.7131(3) 0.36252(17) -0.16875(15) 0.0299(6) Uani 1 1 d . . . . .
H15A H 0.633065 0.360618 -0.202496 0.045 Uiso 1 1 calc GR . . . .
H15B H 0.776932 0.320992 -0.183231 0.045 Uiso 1 1 calc GR . . . .
H15C H 0.758079 0.413339 -0.174051 0.045 Uiso 1 1 calc GR . . . .
C16 C 0.8543(3) 0.43712(16) -0.01838(19) 0.0278(6) Uani 1 1 d . . . . .
H16A H 0.859216 0.466167 -0.066889 0.042 Uiso 1 1 calc GR . . . .
H16B H 0.937778 0.406363 -0.011723 0.042 Uiso 1 1 calc GR . . . .
H16C H 0.844942 0.473853 0.024536 0.042 Uiso 1 1 calc GR . . . .
H1A H 0.435(4) 0.458(2) -0.097(2) 0.039(10) Uiso 1 1 d . . . . .
H1B H 0.352(5) 0.420(3) -0.006(3) 0.060(13) Uiso 1 1 d . . . . .
Ru1 Ru 0.51159(2) 0.42240(2) -0.02339(2) 0.00957(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C1 1.557(3) . ?
B1 Ru1 2.043(2) . ?
B1 Ru1 2.044(2) 5_665 ?
C1 C2 1.407(3) . ?
C1 C6 1.404(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.431(3) . ?
C7 C11 1.433(3) . ?
C7 C12 1.501(3) . ?
C7 Ru1 2.279(2) . ?
C8 C9 1.431(3) . ?
C8 C13 1.494(3) . ?
C8 Ru1 2.248(2) . ?
C9 C10 1.434(3) . ?
C9 C14 1.502(3) . ?
C9 Ru1 2.230(2) . ?
C10 C11 1.426(3) . ?
C10 C15 1.508(3) . ?
C10 Ru1 2.251(2) . ?
C11 C16 1.502(3) . ?
C11 Ru1 2.272(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
Ru1 H1A 1.61(4) . ?
Ru1 H1B 1.59(5) . ?
Ru1 Ru1 2.7887(4) 5_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 B1 Ru1 135.89(17) . . ?
C1 B1 Ru1 137.97(17) . 5_665 ?
Ru1 B1 Ru1 86.07(10) . 5_665 ?
C2 C1 B1 121.3(2) . . ?
C6 C1 B1 121.3(2) . . ?
C6 C1 C2 117.3(2) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(2) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.5(2) . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C11 107.7(2) . . ?
C8 C7 C12 126.3(2) . . ?
C8 C7 Ru1 70.43(12) . . ?
C11 C7 C12 125.7(2) . . ?
C11 C7 Ru1 71.42(12) . . ?
C12 C7 Ru1 128.34(17) . . ?
C7 C8 C13 126.0(2) . . ?
C7 C8 Ru1 72.72(13) . . ?
C9 C8 C7 108.4(2) . . ?
C9 C8 C13 125.4(2) . . ?
C9 C8 Ru1 70.66(13) . . ?
C13 C8 Ru1 126.27(16) . . ?
C8 C9 C10 107.4(2) . . ?
C8 C9 C14 125.7(2) . . ?
C8 C9 Ru1 72.07(13) . . ?
C10 C9 C14 126.4(3) . . ?
C10 C9 Ru1 72.12(13) . . ?
C14 C9 Ru1 127.32(17) . . ?
C9 C10 C15 125.3(2) . . ?
C9 C10 Ru1 70.54(13) . . ?
C11 C10 C9 108.4(2) . . ?
C11 C10 C15 126.2(2) . . ?
C11 C10 Ru1 72.46(12) . . ?
C15 C10 Ru1 126.05(16) . . ?
C7 C11 C16 124.9(2) . . ?
C7 C11 Ru1 71.88(12) . . ?
C10 C11 C7 108.0(2) . . ?
C10 C11 C16 127.0(2) . . ?
C10 C11 Ru1 70.79(12) . . ?
C16 C11 Ru1 125.18(16) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
B1 Ru1 B1 93.93(10) . 5_665 ?
B1 Ru1 C7 89.46(9) . . ?
B1 Ru1 C7 123.40(9) 5_665 . ?
B1 Ru1 C8 100.01(10) . . ?
B1 Ru1 C8 154.81(9) 5_665 . ?
B1 Ru1 C9 129.27(10) 5_665 . ?
B1 Ru1 C9 136.03(10) . . ?
B1 Ru1 C10 149.96(9) . . ?
B1 Ru1 C10 96.30(9) 5_665 . ?
B1 Ru1 C11 93.61(9) 5_665 . ?
B1 Ru1 C11 114.53(9) . . ?
B1 Ru1 H1A 53.9(14) 5_665 . ?
B1 Ru1 H1A 110.7(13) . . ?
B1 Ru1 H1B 108.6(16) 5_665 . ?
B1 Ru1 H1B 62.0(16) . . ?
B1 Ru1 Ru1 46.98(7) . 5_665 ?
B1 Ru1 Ru1 46.95(7) 5_665 5_665 ?
C7 Ru1 H1A 159.5(13) . . ?
C7 Ru1 H1B 122.2(16) . . ?
C7 Ru1 Ru1 113.36(6) . 5_665 ?
C8 Ru1 C7 36.85(8) . . ?
C8 Ru1 C10 61.78(8) . . ?
C8 Ru1 C11 61.53(8) . . ?
C8 Ru1 H1A 136.2(13) . . ?
C8 Ru1 H1B 96.5(16) . . ?
C8 Ru1 Ru1 142.22(7) . 5_665 ?
C9 Ru1 C7 61.99(8) . . ?
C9 Ru1 C8 37.27(9) . . ?
C9 Ru1 C10 37.33(9) . . ?
C9 Ru1 C11 62.01(8) . . ?
C9 Ru1 H1A 102.8(13) . . ?
C9 Ru1 H1B 104.0(16) . . ?
C9 Ru1 Ru1 172.34(6) . 5_665 ?
C10 Ru1 C7 61.43(8) . . ?
C10 Ru1 C11 36.75(8) . . ?
C10 Ru1 H1A 98.1(13) . . ?
C10 Ru1 H1B 138.7(16) . . ?
C10 Ru1 Ru1 135.60(6) . 5_665 ?
C11 Ru1 C7 36.70(8) . . ?
C11 Ru1 H1A 125.4(14) . . ?
C11 Ru1 H1B 157.5(16) . . ?
C11 Ru1 Ru1 110.50(6) . 5_665 ?
H1A Ru1 H1B 73(2) . . ?
Ru1 Ru1 H1A 80.1(13) 5_665 . ?
Ru1 Ru1 H1B 83.7(16) 5_665 . ?

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
B1 C1 C2 C3 -178.5(2) . . . . ?
B1 C1 C6 C5 179.7(2) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
C4 C5 C6 C1 -1.1(4) . . . . ?
C6 C1 C2 C3 0.9(3) . . . . ?
C7 C8 C9 C10 0.6(2) . . . . ?
C7 C8 C9 C14 173.2(2) . . . . ?
C7 C8 C9 Ru1 -63.33(16) . . . . ?
C8 C7 C11 C10 -0.5(2) . . . . ?
C8 C7 C11 C16 -177.8(2) . . . . ?
C8 C7 C11 Ru1 61.42(15) . . . . ?
C8 C9 C10 C11 -0.9(2) . . . . ?
C8 C9 C10 C15 175.2(2) . . . . ?
C8 C9 C10 Ru1 -63.88(15) . . . . ?
C9 C10 C11 C7 0.9(2) . . . . ?
C9 C10 C11 C16 178.1(2) . . . . ?
C9 C10 C11 Ru1 -61.76(15) . . . . ?
C11 C7 C8 C9 -0.1(2) . . . . ?
C11 C7 C8 C13 175.3(2) . . . . ?
C11 C7 C8 Ru1 -62.06(15) . . . . ?
C12 C7 C8 C9 -174.2(2) . . . . ?
C12 C7 C8 C13 1.1(4) . . . . ?
C12 C7 C8 Ru1 123.8(2) . . . . ?
C12 C7 C11 C10 173.7(2) . . . . ?
C12 C7 C11 C16 -3.6(4) . . . . ?
C12 C7 C11 Ru1 -124.4(2) . . . . ?
C13 C8 C9 C10 -174.8(2) . . . . ?
C13 C8 C9 C14 -2.2(4) . . . . ?
C13 C8 C9 Ru1 121.3(2) . . . . ?
C14 C9 C10 C11 -173.4(2) . . . . ?
C14 C9 C10 C15 2.7(4) . . . . ?
C14 C9 C10 Ru1 123.6(2) . . . . ?
C15 C10 C11 C7 -175.1(2) . . . . ?
C15 C10 C11 C16 2.1(4) . . . . ?
C15 C10 C11 Ru1 122.2(2) . . . . ?
Ru1 B1 C1 C2 126.0(2) . . . . ?
Ru1 B1 C1 C2 -58.3(3) 5_665 . . . ?
Ru1 B1 C1 C6 122.3(3) 5_665 . . . ?
Ru1 B1 C1 C6 -53.4(3) . . . . ?
Ru1 C7 C8 C9 62.01(15) . . . . ?
Ru1 C7 C8 C13 -122.7(2) . . . . ?
Ru1 C7 C11 C10 -61.92(15) . . . . ?
Ru1 C7 C11 C16 120.7(2) . . . . ?
Ru1 C8 C9 C10 63.91(15) . . . . ?
Ru1 C8 C9 C14 -123.5(2) . . . . ?
Ru1 C9 C10 C11 62.99(15) . . . . ?
Ru1 C9 C10 C15 -121.0(2) . . . . ?
Ru1 C10 C11 C7 62.62(15) . . . . ?
Ru1 C10 C11 C16 -120.1(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_21jun06wyl4_0m
_database_code_depnum_ccdc_archive 'CCDC 2150387'
loop_
_audit_author_name
_audit_author_address
'Tongdao Wang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-02-07 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;
_audit_creation_date             2022-01-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H44 B P Ru'
_chemical_formula_sum            'C37 H44 B P Ru'
_chemical_formula_weight         631.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.8795(5)
_cell_length_b                   12.1593(7)
_cell_length_c                   16.4427(10)
_cell_angle_alpha                72.368(2)
_cell_angle_beta                 83.187(2)
_cell_angle_gamma                73.943(2)
_cell_volume                     1624.71(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      26.052
_cell_measurement_theta_min      2.389
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24800
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.389
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4884
_reflns_number_total             5675
_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       'SAINT V8.40A (Bruker, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5675
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.051
_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)+(0.0290P)²+0.6632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0705
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C21(H11), C22(H12), C23(H13), C24(H14),
 C25(H15), C27(H27), C28(H26), C29(H25), C30(H24), C31(H23), C33(H17), C34(H18),
  C35(H19), C36(H20), C37(H21)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C15(H35A,H35B,H35C), C16(H34A,H34B,H34C),
 C17(H33A,H33B,H33C), C18(H37A,H37B,H37C), C19(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.4802(4) 0.8480(3) 0.75316(19) 0.0295(7) Uani 1 1 d . . . . .
C1 C 0.5043(3) 0.9670(2) 0.76468(17) 0.0317(6) Uani 1 1 d . . . . .
C2 C 0.5101(3) 1.0680(2) 0.69615(19) 0.0401(7) Uani 1 1 d . . . . .
C3 C 0.5470(4) 1.1647(3) 0.7105(2) 0.0544(9) Uani 1 1 d . . . . .
H3 H 0.548913 1.233552 0.664022 0.065 Uiso 1 1 calc R . . . .
C4 C 0.5805(4) 1.1625(3) 0.7902(3) 0.0640(10) Uani 1 1 d . . . . .
H4 H 0.606859 1.228841 0.798568 0.077 Uiso 1 1 calc R . . . .
C5 C 0.5759(4) 1.0649(3) 0.8575(2) 0.0631(10) Uani 1 1 d . . . . .
H5 H 0.599260 1.062914 0.912876 0.076 Uiso 1 1 calc R . . . .
C6 C 0.5370(3) 0.9686(3) 0.84500(19) 0.0469(8) Uani 1 1 d . . . . .
H6 H 0.532610 0.901576 0.892646 0.056 Uiso 1 1 calc R . . . .
C7 C 0.4826(4) 1.0703(3) 0.6060(2) 0.0565(9) Uani 1 1 d . . . . .
H7 H 0.489700 0.986188 0.607628 0.068 Uiso 1 1 calc R . . . .
C8 C 0.3193(5) 1.1426(5) 0.5774(3) 0.1065(17) Uani 1 1 d . . . . .
H8A H 0.241168 1.106750 0.615305 0.160 Uiso 1 1 calc GR . . . .
H8B H 0.307628 1.142994 0.518743 0.160 Uiso 1 1 calc GR . . . .
H8C H 0.303678 1.224651 0.579563 0.160 Uiso 1 1 calc GR . . . .
C9 C 0.6036(4) 1.1108(4) 0.5404(2) 0.0793(12) Uani 1 1 d . . . . .
H9A H 0.597346 1.194622 0.534461 0.119 Uiso 1 1 calc GR . . . .
H9B H 0.584062 1.102502 0.485436 0.119 Uiso 1 1 calc GR . . . .
H9C H 0.708257 1.061775 0.558617 0.119 Uiso 1 1 calc GR . . . .
C10 C 0.1471(3) 0.8486(3) 0.9073(2) 0.0500(9) Uani 1 1 d . . . . .
C11 C 0.0915(3) 0.9320(3) 0.8303(2) 0.0450(8) Uani 1 1 d . . . . .
C12 C 0.0208(3) 0.8732(2) 0.78679(17) 0.0359(7) Uani 1 1 d . . . . .
C13 C 0.0307(3) 0.7555(2) 0.83964(17) 0.0349(6) Uani 1 1 d . . . . .
C14 C 0.1129(3) 0.7382(3) 0.91360(18) 0.0428(7) Uani 1 1 d . . . . .
C15 C 0.2179(4) 0.8730(4) 0.9775(2) 0.0945(16) Uani 1 1 d . . . . .
H35A H 0.305863 0.805287 1.000967 0.142 Uiso 1 1 calc GR . . . .
H35B H 0.138073 0.884141 1.022910 0.142 Uiso 1 1 calc GR . . . .
H35C H 0.255408 0.945364 0.954017 0.142 Uiso 1 1 calc GR . . . .
C16 C 0.0898(4) 1.0615(3) 0.8011(3) 0.0798(13) Uani 1 1 d . . . . .
H34A H 0.185602 1.071979 0.818464 0.120 Uiso 1 1 calc GR . . . .
H34B H -0.001875 1.106910 0.827075 0.120 Uiso 1 1 calc GR . . . .
H34C H 0.084478 1.090499 0.738805 0.120 Uiso 1 1 calc GR . . . .
C17 C -0.0711(3) 0.9351(3) 0.7082(2) 0.0551(9) Uani 1 1 d . . . . .
H33A H -0.008072 0.979388 0.664200 0.083 Uiso 1 1 calc GR . . . .
H33B H -0.167313 0.990683 0.721511 0.083 Uiso 1 1 calc GR . . . .
H33C H -0.098229 0.876005 0.687172 0.083 Uiso 1 1 calc GR . . . .
C18 C -0.0481(3) 0.6697(3) 0.8246(2) 0.0523(8) Uani 1 1 d . . . . .
H37A H -0.034401 0.671473 0.764278 0.079 Uiso 1 1 calc GR . . . .
H37B H -0.160268 0.692551 0.839779 0.079 Uiso 1 1 calc GR . . . .
H37C H -0.001398 0.589007 0.860039 0.079 Uiso 1 1 calc GR . . . .
C19 C 0.1318(4) 0.6337(4) 0.9921(2) 0.0784(12) Uani 1 1 d . . . . .
H36A H 0.120655 0.563948 0.977628 0.118 Uiso 1 1 calc GR . . . .
H36B H 0.051194 0.652657 1.035429 0.118 Uiso 1 1 calc GR . . . .
H36C H 0.235907 0.616270 1.014513 0.118 Uiso 1 1 calc GR . . . .
C20 C 0.5799(3) 0.5633(2) 0.72684(15) 0.0244(5) Uani 1 1 d . . . . .
C21 C 0.6378(3) 0.6248(2) 0.64940(16) 0.0323(6) Uani 1 1 d . . . . .
H11 H 0.568470 0.690509 0.612934 0.039 Uiso 1 1 calc R . . . .
C22 C 0.7936(3) 0.5926(3) 0.62410(17) 0.0379(7) Uani 1 1 d . . . . .
H12 H 0.830225 0.636286 0.570766 0.045 Uiso 1 1 calc R . . . .
C23 C 0.8957(3) 0.4981(3) 0.67544(18) 0.0416(7) Uani 1 1 d . . . . .
H13 H 1.002855 0.475640 0.657822 0.050 Uiso 1 1 calc R . . . .
C24 C 0.8420(3) 0.4363(3) 0.7525(2) 0.0457(8) Uani 1 1 d . . . . .
H14 H 0.912623 0.371007 0.788511 0.055 Uiso 1 1 calc R . . . .
C25 C 0.6855(3) 0.4679(2) 0.77841(17) 0.0348(6) Uani 1 1 d . . . . .
H15 H 0.650099 0.424017 0.831988 0.042 Uiso 1 1 calc R . . . .
C26 C 0.2908(3) 0.6142(2) 0.65562(15) 0.0267(6) Uani 1 1 d . . . . .
C27 C 0.3505(3) 0.5239(3) 0.61592(18) 0.0388(7) Uani 1 1 d . . . . .
H27 H 0.431176 0.456585 0.641920 0.047 Uiso 1 1 calc R . . . .
C28 C 0.2940(4) 0.5308(3) 0.53953(19) 0.0503(8) Uani 1 1 d . . . . .
H26 H 0.335026 0.468090 0.513593 0.060 Uiso 1 1 calc R . . . .
C29 C 0.1782(4) 0.6286(3) 0.50071(18) 0.0507(8) Uani 1 1 d . . . . .
H25 H 0.139304 0.633609 0.447966 0.061 Uiso 1 1 calc R . . . .
C30 C 0.1191(3) 0.7189(3) 0.53868(18) 0.0450(8) Uani 1 1 d . . . . .
H24 H 0.038905 0.786137 0.512106 0.054 Uiso 1 1 calc R . . . .
C31 C 0.1756(3) 0.7126(2) 0.61527(16) 0.0331(6) Uani 1 1 d . . . . .
H23 H 0.135066 0.776241 0.640394 0.040 Uiso 1 1 calc R . . . .
C32 C 0.3364(3) 0.4764(2) 0.83260(15) 0.0275(6) Uani 1 1 d . . . . .
C33 C 0.3904(3) 0.4471(2) 0.91460(17) 0.0382(7) Uani 1 1 d . . . . .
H17 H 0.442774 0.497545 0.927811 0.046 Uiso 1 1 calc R . . . .
C34 C 0.3694(3) 0.3463(3) 0.97722(18) 0.0471(8) Uani 1 1 d . . . . .
H18 H 0.408866 0.327162 1.032382 0.057 Uiso 1 1 calc R . . . .
C35 C 0.2909(3) 0.2738(3) 0.9592(2) 0.0500(8) Uani 1 1 d . . . . .
H19 H 0.275150 0.204942 1.002199 0.060 Uiso 1 1 calc R . . . .
C36 C 0.2358(3) 0.3011(2) 0.8793(2) 0.0452(7) Uani 1 1 d . . . . .
H20 H 0.181382 0.251063 0.867142 0.054 Uiso 1 1 calc R . . . .
C37 C 0.2585(3) 0.4013(2) 0.81584(17) 0.0338(6) Uani 1 1 d . . . . .
H21 H 0.220590 0.418681 0.760515 0.041 Uiso 1 1 calc R . . . .
H1A H 0.349(3) 0.857(2) 0.7133(14) 0.030(6) Uiso 1 1 d . . . . .
H1B H 0.453(3) 0.768(2) 0.8296(15) 0.038(7) Uiso 1 1 d . . . . .
H1C H 0.580(3) 0.801(2) 0.7205(14) 0.028(6) Uiso 1 1 d . . . . .
P1 P 0.36938(7) 0.61225(6) 0.75490(4) 0.02347(15) Uani 1 1 d . . . . .
Ru1 Ru 0.27220(2) 0.78054(2) 0.80091(2) 0.02532(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C1 1.589(4) . ?
B1 H1A 1.36(2) . ?
B1 H1B 1.38(2) . ?
B1 H1C 1.09(2) . ?
B1 Ru1 2.192(3) . ?
C1 C2 1.401(4) . ?
C1 C6 1.392(4) . ?
C2 C3 1.395(4) . ?
C2 C7 1.521(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.369(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.362(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(4) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.518(5) . ?
C7 C9 1.501(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.403(4) . ?
C10 C14 1.427(4) . ?
C10 C15 1.516(4) . ?
C10 Ru1 2.210(3) . ?
C11 C12 1.443(4) . ?
C11 C16 1.497(4) . ?
C11 Ru1 2.218(3) . ?
C12 C13 1.417(4) . ?
C12 C17 1.491(4) . ?
C12 Ru1 2.209(2) . ?
C13 C14 1.424(4) . ?
C13 C18 1.496(4) . ?
C13 Ru1 2.240(3) . ?
C14 C19 1.499(4) . ?
C14 Ru1 2.214(3) . ?
C15 H35A 0.9800 . ?
C15 H35B 0.9800 . ?
C15 H35C 0.9800 . ?
C16 H34A 0.9800 . ?
C16 H34B 0.9800 . ?
C16 H34C 0.9800 . ?
C17 H33A 0.9800 . ?
C17 H33B 0.9800 . ?
C17 H33C 0.9800 . ?
C18 H37A 0.9800 . ?
C18 H37B 0.9800 . ?
C18 H37C 0.9800 . ?
C19 H36A 0.9800 . ?
C19 H36B 0.9800 . ?
C19 H36C 0.9800 . ?
C20 C21 1.387(3) . ?
C20 C25 1.391(3) . ?
C20 P1 1.846(2) . ?
C21 H11 0.9500 . ?
C21 C22 1.380(4) . ?
C22 H12 0.9500 . ?
C22 C23 1.368(4) . ?
C23 H13 0.9500 . ?
C23 C24 1.369(4) . ?
C24 H14 0.9500 . ?
C24 C25 1.387(4) . ?
C25 H15 0.9500 . ?
C26 C27 1.394(3) . ?
C26 C31 1.386(3) . ?
C26 P1 1.841(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(4) . ?
C28 H26 0.9500 . ?
C28 C29 1.378(4) . ?
C29 H25 0.9500 . ?
C29 C30 1.374(4) . ?
C30 H24 0.9500 . ?
C30 C31 1.383(4) . ?
C31 H23 0.9500 . ?
C32 C33 1.394(3) . ?
C32 C37 1.391(3) . ?
C32 P1 1.829(3) . ?
C33 H17 0.9500 . ?
C33 C34 1.383(4) . ?
C34 H18 0.9500 . ?
C34 C35 1.377(4) . ?
C35 H19 0.9500 . ?
C35 C36 1.370(4) . ?
C36 H20 0.9500 . ?
C36 C37 1.389(4) . ?
C37 H21 0.9500 . ?
P1 Ru1 2.3044(7) . ?
Ru1 H1A 1.65(2) . ?
Ru1 H1B 1.68(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 B1 H1A 117.5(10) . . ?
C1 B1 H1B 113.2(10) . . ?
C1 B1 H1C 113.0(13) . . ?
C1 B1 Ru1 124.0(2) . . ?
H1A B1 H1B 97.8(14) . . ?
H1A B1 H1C 106.7(16) . . ?
H1B B1 H1C 107.3(16) . . ?
Ru1 B1 H1A 48.6(10) . . ?
Ru1 B1 H1B 49.9(10) . . ?
Ru1 B1 H1C 123.0(12) . . ?
C2 C1 B1 123.1(2) . . ?
C6 C1 B1 119.1(2) . . ?
C6 C1 C2 117.4(2) . . ?
C1 C2 C7 120.2(2) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 C7 120.1(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 119.0 . . ?
C5 C6 C1 121.9(3) . . ?
C5 C6 H6 119.0 . . ?
C2 C7 H7 106.5 . . ?
C8 C7 C2 112.3(3) . . ?
C8 C7 H7 106.5 . . ?
C9 C7 C2 114.2(3) . . ?
C9 C7 H7 106.5 . . ?
C9 C7 C8 110.2(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C14 109.2(2) . . ?
C11 C10 C15 126.2(3) . . ?
C11 C10 Ru1 71.82(16) . . ?
C14 C10 C15 124.4(3) . . ?
C14 C10 Ru1 71.32(15) . . ?
C15 C10 Ru1 127.6(2) . . ?
C10 C11 C12 107.3(3) . . ?
C10 C11 C16 127.3(3) . . ?
C10 C11 Ru1 71.23(16) . . ?
C12 C11 C16 125.2(3) . . ?
C12 C11 Ru1 70.66(14) . . ?
C16 C11 Ru1 127.9(2) . . ?
C11 C12 C17 124.3(3) . . ?
C11 C12 Ru1 71.31(15) . . ?
C13 C12 C11 107.9(2) . . ?
C13 C12 C17 127.0(3) . . ?
C13 C12 Ru1 72.61(15) . . ?
C17 C12 Ru1 130.07(19) . . ?
C12 C13 C14 108.3(2) . . ?
C12 C13 C18 125.3(3) . . ?
C12 C13 Ru1 70.27(15) . . ?
C14 C13 C18 126.0(3) . . ?
C14 C13 Ru1 70.38(15) . . ?
C18 C13 Ru1 130.37(18) . . ?
C10 C14 C19 124.9(3) . . ?
C10 C14 Ru1 71.05(16) . . ?
C13 C14 C10 107.3(3) . . ?
C13 C14 C19 126.8(3) . . ?
C13 C14 Ru1 72.35(15) . . ?
C19 C14 Ru1 131.2(2) . . ?
C10 C15 H35A 109.5 . . ?
C10 C15 H35B 109.5 . . ?
C10 C15 H35C 109.5 . . ?
H35A C15 H35B 109.5 . . ?
H35A C15 H35C 109.5 . . ?
H35B C15 H35C 109.5 . . ?
C11 C16 H34A 109.5 . . ?
C11 C16 H34B 109.5 . . ?
C11 C16 H34C 109.5 . . ?
H34A C16 H34B 109.5 . . ?
H34A C16 H34C 109.5 . . ?
H34B C16 H34C 109.5 . . ?
C12 C17 H33A 109.5 . . ?
C12 C17 H33B 109.5 . . ?
C12 C17 H33C 109.5 . . ?
H33A C17 H33B 109.5 . . ?
H33A C17 H33C 109.5 . . ?
H33B C17 H33C 109.5 . . ?
C13 C18 H37A 109.5 . . ?
C13 C18 H37B 109.5 . . ?
C13 C18 H37C 109.5 . . ?
H37A C18 H37B 109.5 . . ?
H37A C18 H37C 109.5 . . ?
H37B C18 H37C 109.5 . . ?
C14 C19 H36A 109.5 . . ?
C14 C19 H36B 109.5 . . ?
C14 C19 H36C 109.5 . . ?
H36A C19 H36B 109.5 . . ?
H36A C19 H36C 109.5 . . ?
H36B C19 H36C 109.5 . . ?
C21 C20 C25 117.3(2) . . ?
C21 C20 P1 118.44(18) . . ?
C25 C20 P1 124.2(2) . . ?
C20 C21 H11 119.2 . . ?
C22 C21 C20 121.5(2) . . ?
C22 C21 H11 119.2 . . ?
C21 C22 H12 119.8 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H12 119.8 . . ?
C22 C23 H13 120.3 . . ?
C22 C23 C24 119.4(3) . . ?
C24 C23 H13 120.3 . . ?
C23 C24 H14 119.7 . . ?
C23 C24 C25 120.7(3) . . ?
C25 C24 H14 119.7 . . ?
C20 C25 H15 119.6 . . ?
C24 C25 C20 120.7(3) . . ?
C24 C25 H15 119.6 . . ?
C27 C26 P1 122.4(2) . . ?
C31 C26 C27 118.3(2) . . ?
C31 C26 P1 119.19(19) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(3) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H26 120.0 . . ?
C27 C28 C29 120.1(3) . . ?
C29 C28 H26 120.0 . . ?
C28 C29 H25 120.2 . . ?
C30 C29 C28 119.7(3) . . ?
C30 C29 H25 120.2 . . ?
C29 C30 H24 119.7 . . ?
C29 C30 C31 120.6(3) . . ?
C31 C30 H24 119.7 . . ?
C26 C31 H23 119.8 . . ?
C30 C31 C26 120.5(3) . . ?
C30 C31 H23 119.8 . . ?
C33 C32 P1 117.92(19) . . ?
C37 C32 C33 117.7(2) . . ?
C37 C32 P1 124.40(19) . . ?
C32 C33 H17 119.2 . . ?
C34 C33 C32 121.5(3) . . ?
C34 C33 H17 119.2 . . ?
C33 C34 H18 120.1 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H18 120.1 . . ?
C34 C35 H19 120.1 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H19 120.1 . . ?
C35 C36 H20 119.7 . . ?
C35 C36 C37 120.6(3) . . ?
C37 C36 H20 119.7 . . ?
C32 C37 H21 119.7 . . ?
C36 C37 C32 120.6(3) . . ?
C36 C37 H21 119.7 . . ?
C20 P1 Ru1 120.94(8) . . ?
C26 P1 C20 97.97(11) . . ?
C26 P1 Ru1 116.39(8) . . ?
C32 P1 C20 101.26(11) . . ?
C32 P1 C26 104.22(11) . . ?
C32 P1 Ru1 113.43(8) . . ?
B1 Ru1 C10 112.48(11) . . ?
B1 Ru1 C11 105.74(11) . . ?
B1 Ru1 C12 130.06(11) . . ?
B1 Ru1 C13 166.96(10) . . ?
B1 Ru1 C14 144.54(11) . . ?
B1 Ru1 H1A 38.4(8) . . ?
B1 Ru1 H1B 39.1(8) . . ?
B1 Ru1 P1 93.26(8) . . ?
C10 Ru1 C11 36.95(11) . . ?
C10 Ru1 C13 62.10(10) . . ?
C10 Ru1 C14 37.64(11) . . ?
C10 Ru1 H1A 126.8(8) . . ?
C10 Ru1 H1B 95.6(8) . . ?
C10 Ru1 P1 144.43(10) . . ?
C11 Ru1 C13 62.46(10) . . ?
C11 Ru1 H1A 98.0(8) . . ?
C11 Ru1 H1B 113.9(8) . . ?
C11 Ru1 P1 156.82(8) . . ?
C12 Ru1 C10 62.50(10) . . ?
C12 Ru1 C11 38.03(10) . . ?
C12 Ru1 C13 37.13(10) . . ?
C12 Ru1 C14 62.73(10) . . ?
C12 Ru1 H1A 101.2(8) . . ?
C12 Ru1 H1B 151.8(8) . . ?
C12 Ru1 P1 118.92(7) . . ?
C13 Ru1 H1A 133.6(8) . . ?
C13 Ru1 H1B 148.5(8) . . ?
C13 Ru1 P1 97.07(7) . . ?
C14 Ru1 C11 62.74(11) . . ?
C14 Ru1 C13 37.28(10) . . ?
C14 Ru1 H1A 160.6(8) . . ?
C14 Ru1 H1B 111.6(8) . . ?
C14 Ru1 P1 108.34(8) . . ?
H1A Ru1 H1B 77.1(12) . . ?
P1 Ru1 H1A 88.6(8) . . ?
P1 Ru1 H1B 89.2(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 C1 C2 C3 -173.7(3) . . . . ?
B1 C1 C2 C7 3.9(4) . . . . ?
B1 C1 C6 C5 172.9(3) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C1 C2 C7 C8 102.4(4) . . . . ?
C1 C2 C7 C9 -131.3(3) . . . . ?
C2 C1 C6 C5 -0.8(4) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C3 C2 C7 C8 -80.0(4) . . . . ?
C3 C2 C7 C9 46.4(4) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C4 C5 C6 C1 1.0(5) . . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
C6 C1 C2 C7 177.4(3) . . . . ?
C7 C2 C3 C4 -176.5(3) . . . . ?
C10 C11 C12 C13 1.7(3) . . . . ?
C10 C11 C12 C17 171.5(3) . . . . ?
C10 C11 C12 Ru1 -62.18(19) . . . . ?
C11 C10 C14 C13 -1.5(3) . . . . ?
C11 C10 C14 C19 -170.2(3) . . . . ?
C11 C10 C14 Ru1 62.2(2) . . . . ?
C11 C12 C13 C14 -2.6(3) . . . . ?
C11 C12 C13 C18 170.9(2) . . . . ?
C11 C12 C13 Ru1 -63.01(18) . . . . ?
C12 C13 C14 C10 2.6(3) . . . . ?
C12 C13 C14 C19 171.0(3) . . . . ?
C12 C13 C14 Ru1 -60.30(18) . . . . ?
C14 C10 C11 C12 -0.1(3) . . . . ?
C14 C10 C11 C16 174.3(3) . . . . ?
C14 C10 C11 Ru1 -61.88(19) . . . . ?
C15 C10 C11 C12 -174.5(3) . . . . ?
C15 C10 C11 C16 -0.1(5) . . . . ?
C15 C10 C11 Ru1 123.7(3) . . . . ?
C15 C10 C14 C13 173.0(3) . . . . ?
C15 C10 C14 C19 4.3(4) . . . . ?
C15 C10 C14 Ru1 -123.3(3) . . . . ?
C16 C11 C12 C13 -172.8(3) . . . . ?
C16 C11 C12 C17 -3.0(4) . . . . ?
C16 C11 C12 Ru1 123.3(3) . . . . ?
C17 C12 C13 C14 -172.1(3) . . . . ?
C17 C12 C13 C18 1.4(4) . . . . ?
C17 C12 C13 Ru1 127.5(3) . . . . ?
C18 C13 C14 C10 -170.9(2) . . . . ?
C18 C13 C14 C19 -2.5(4) . . . . ?
C18 C13 C14 Ru1 126.2(3) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C21 C20 C25 C24 -0.2(4) . . . . ?
C21 C20 P1 C26 51.2(2) . . . . ?
C21 C20 P1 C32 157.52(19) . . . . ?
C21 C20 P1 Ru1 -76.2(2) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C22 C23 C24 C25 0.5(4) . . . . ?
C23 C24 C25 C20 -0.1(4) . . . . ?
C25 C20 C21 C22 0.3(4) . . . . ?
C25 C20 P1 C26 -128.6(2) . . . . ?
C25 C20 P1 C32 -22.3(2) . . . . ?
C25 C20 P1 Ru1 104.0(2) . . . . ?
C26 C27 C28 C29 0.7(4) . . . . ?
C27 C26 C31 C30 1.6(4) . . . . ?
C27 C26 P1 C20 42.8(2) . . . . ?
C27 C26 P1 C32 -61.0(2) . . . . ?
C27 C26 P1 Ru1 173.31(19) . . . . ?
C27 C28 C29 C30 -0.1(5) . . . . ?
C28 C29 C30 C31 0.3(5) . . . . ?
C29 C30 C31 C26 -1.1(4) . . . . ?
C31 C26 C27 C28 -1.4(4) . . . . ?
C31 C26 P1 C20 -132.6(2) . . . . ?
C31 C26 P1 C32 123.6(2) . . . . ?
C31 C26 P1 Ru1 -2.1(2) . . . . ?
C32 C33 C34 C35 -1.2(4) . . . . ?
C33 C32 C37 C36 0.2(4) . . . . ?
C33 C32 P1 C20 76.1(2) . . . . ?
C33 C32 P1 C26 177.4(2) . . . . ?
C33 C32 P1 Ru1 -55.1(2) . . . . ?
C33 C34 C35 C36 0.7(5) . . . . ?
C34 C35 C36 C37 0.2(5) . . . . ?
C35 C36 C37 C32 -0.7(4) . . . . ?
C37 C32 C33 C34 0.8(4) . . . . ?
C37 C32 P1 C20 -105.2(2) . . . . ?
C37 C32 P1 C26 -3.8(2) . . . . ?
C37 C32 P1 Ru1 123.7(2) . . . . ?
P1 C20 C21 C22 -179.6(2) . . . . ?
P1 C20 C25 C24 179.6(2) . . . . ?
P1 C26 C27 C28 -176.9(2) . . . . ?
P1 C26 C31 C30 177.2(2) . . . . ?
P1 C32 C33 C34 179.6(2) . . . . ?
P1 C32 C37 C36 -178.6(2) . . . . ?
Ru1 B1 C1 C2 -113.9(3) . . . . ?
Ru1 B1 C1 C6 72.8(3) . . . . ?
Ru1 C10 C11 C12 61.81(18) . . . . ?
Ru1 C10 C11 C16 -123.8(3) . . . . ?
Ru1 C10 C14 C13 -63.74(18) . . . . ?
Ru1 C10 C14 C19 127.6(3) . . . . ?
Ru1 C11 C12 C13 63.86(18) . . . . ?
Ru1 C11 C12 C17 -126.3(3) . . . . ?
Ru1 C12 C13 C14 60.37(18) . . . . ?
Ru1 C12 C13 C18 -126.1(3) . . . . ?
Ru1 C13 C14 C10 62.88(19) . . . . ?
Ru1 C13 C14 C19 -128.7(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
