# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_3[BF4]
_database_code_depnum_ccdc_archive 'CCDC 1888978'
loop_
_audit_author_name
_audit_author_address
'Annie Castonguay'
;Institut national de la recherche scientifique
Canada
;
_audit_update_record             
;
2019-01-06 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;
_audit_creation_date             2016-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_chemical_name_common            3[BF4]
_chemical_name_systematic        3[BF4]
_chemical_formula_moiety         '1(C25 H20 Cl N2 Ru), B F4'
_chemical_formula_sum            'C25 H20 B Cl F4 N2 Ru'
_chemical_formula_weight         571.76
_chemical_absolute_configuration unk
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   6.4160(3)
_cell_length_b                   16.3665(8)
_cell_length_c                   20.9513(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2200.04(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9724
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.16
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.342
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1395 before and 0.0833 after correction.
The Ratio of minimum to maximum transmission is 0.5527.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_colour_primary    Red
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Smart diffractometer equipped with an APEX II CCD Detector,
an Incoatec IMuS source and a Quazar MX mirror. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 180.0 degree
scan in 180 frames over three different parts of the reciprocal space
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60323
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         72.212
_diffrn_reflns_theta_min         3.427
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4308
_reflns_number_total             4315
_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 (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         4315
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.225
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+5.3473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1290
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(3) 0.50(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.001
Uanis(C116) \\sim Ueq, Uanis(C216) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C125) \\sim Ueq, Uanis(C221) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N11) = Uanis(N21)
Uanis(N12) = Uanis(N22)
Uanis(C11) = Uanis(C21)
Uanis(C12) = Uanis(C22)
Uanis(C13) = Uanis(C23)
Uanis(C14) = Uanis(C24)
Uanis(C15) = Uanis(C25)
Uanis(C16) = Uanis(C26)
Uanis(C17) = Uanis(C27)
Uanis(C18) = Uanis(C28)
Uanis(C19) = Uanis(C29)
Uanis(C110) = Uanis(C210)
Uanis(C111) = Uanis(C211)
Uanis(C112) = Uanis(C212)
Uanis(C113) = Uanis(C213)
Uanis(C114) = Uanis(C214)
Uanis(C115) = Uanis(C215)
Uanis(C116) = Uanis(C216)
Uanis(C117) = Uanis(C217)
Uanis(C118) = Uanis(C218)
Uanis(C119) = Uanis(C219)
Uanis(C120) = Uanis(C220)
Uanis(C121) = Uanis(C225)
Uanis(C122) = Uanis(C224)
Uanis(C123) = Uanis(C223)
Uanis(C124) = Uanis(C222)
Uanis(C125) = Uanis(C221)
Uanis(B1) = Uanis(B2)
4. Same fragment restrains
{Ru1, Cl1, N11, N12, C11, C12, C13, C14, C15, C16, C17, C18, C19, C110, C111,
C112, C113, C114, C115, C116, C117, C118, C119, C120, C121, C122, C123, C124,
C125} sigma for 1-2: 0.02, 1-3: 0.04
as
{Ru2, Cl2, N21, N22, C21, C22, C23, C24, C25, C26, C27, C28, C29, C210, C211,
C212, C213, C214, C215, C216, C217, C218, C219, C220, C221, C222, C223, C224,
C225}
5. Others
 Sof(Ru2)=Sof(Cl2)=Sof(N21)=Sof(N22)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(C23)=
 Sof(H23)=Sof(C24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(C27)=Sof(H27)=
 Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C210)=Sof(H210)=Sof(C211)=Sof(C212)=
 Sof(C213)=Sof(H213)=Sof(C214)=Sof(H214)=Sof(C215)=Sof(C216)=Sof(H216)=
 Sof(C217)=Sof(H217)=Sof(C218)=Sof(H218)=Sof(C219)=Sof(H219)=Sof(C220)=
 Sof(H220)=Sof(C221)=Sof(H221)=Sof(C222)=Sof(H222)=Sof(C223)=Sof(H223)=
 Sof(C224)=Sof(H224)=Sof(C225)=Sof(H225)=Sof(F21)=Sof(F22)=Sof(F23)=Sof(F24)=
 Sof(B2)=1-FVAR(1)
 Sof(Ru1)=Sof(Cl1)=Sof(N11)=Sof(N12)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=
 Sof(H13)=Sof(C14)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(C17)=Sof(H17)=
 Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C110)=Sof(H110)=Sof(C111)=Sof(C112)=
 Sof(C113)=Sof(H113)=Sof(C114)=Sof(H114)=Sof(C115)=Sof(C116)=Sof(H116)=
 Sof(C117)=Sof(H117)=Sof(C118)=Sof(H118)=Sof(C119)=Sof(H119)=Sof(C120)=
 Sof(H120)=Sof(C121)=Sof(H121)=Sof(C122)=Sof(H122)=Sof(C123)=Sof(H123)=
 Sof(C124)=Sof(H124)=Sof(C125)=Sof(H125)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=
 Sof(B1)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C25(H25A,H25B)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C17(H17), C18(H18), C19(H19), C110(H110), C113(H113),
 C114(H114), C116(H116), C117(H117), C118(H118), C119(H119), C120(H120),
 C121(H121), C122(H122), C123(H123), C124(H124), C125(H125), C21(H21), C23(H23),
  C27(H27), C28(H28), C29(H29), C210(H210), C213(H213), C214(H214), C216(H216),
 C217(H217), C218(H218), C219(H219), C220(H220), C221(H221), C222(H222),
 C223(H223), C224(H224), C225(H225)
6.c Fitted hexagon refined as free rotating group:
 C120(C121,C122,C123,C124,C125), C220(C221,C222,C223,C224,C225)
;
_atom_sites_solution_hydrogens   geom
_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
Ru1 Ru 0.41600(17) 0.42625(5) 0.14579(4) 0.0320(3) Uani 0.666(2) 1 d D . P A 1
Cl1 Cl 0.0742(5) 0.44068(15) 0.09998(13) 0.0386(6) Uani 0.666(2) 1 d D . P A 1
N11 N 0.511(5) 0.5022(6) 0.0708(5) 0.036(4) Uani 0.666(2) 1 d D . P A 1
N12 N 0.4666(19) 0.3448(6) 0.0709(4) 0.031(3) Uani 0.666(2) 1 d D . P A 1
C11 C 0.538(2) 0.4675(8) 0.0164(6) 0.044(4) Uani 0.666(2) 1 d D . P A 1
H11 H 0.5681 0.4981 -0.0198 0.053 Uiso 0.666(2) 1 calc R . P A 1
C12 C 0.5274(17) 0.5890(6) 0.0757(6) 0.034(2) Uani 0.666(2) 1 d D U P A 1
C13 C 0.3642(18) 0.6334(7) 0.1030(6) 0.040(2) Uani 0.666(2) 1 d D . P A 1
H13 H 0.2461 0.6073 0.1188 0.048 Uiso 0.666(2) 1 calc R . P A 1
C14 C 0.3843(18) 0.7172(6) 0.1057(5) 0.035(2) Uani 0.666(2) 1 d D . P A 1
C15 C 0.2314(19) 0.7803(6) 0.1299(6) 0.044(2) Uani 0.666(2) 1 d D . P A 1
H15A H 0.1016 0.7782 0.1063 0.053 Uiso 0.666(2) 1 calc R . P A 1
H15B H 0.2024 0.7726 0.1749 0.053 Uiso 0.666(2) 1 calc R . P A 1
C16 C 0.3436(19) 0.8597(6) 0.1184(6) 0.041(2) Uani 0.666(2) 1 d D . P A 1
C17 C 0.281(2) 0.9398(7) 0.1303(5) 0.047(2) Uani 0.666(2) 1 d D . P A 1
H17 H 0.1517 0.9503 0.1485 0.056 Uiso 0.666(2) 1 calc R . P A 1
C18 C 0.414(3) 1.0036(7) 0.1150(7) 0.052(4) Uani 0.666(2) 1 d D . P A 1
H18 H 0.3743 1.0574 0.1230 0.062 Uiso 0.666(2) 1 calc R . P A 1
C19 C 0.603(3) 0.9868(7) 0.0878(6) 0.052(3) Uani 0.666(2) 1 d D . P A 1
H19 H 0.6916 1.0300 0.0781 0.063 Uiso 0.666(2) 1 calc R . P A 1
C110 C 0.667(2) 0.9078(7) 0.0742(6) 0.048(3) Uani 0.666(2) 1 d D . P A 1
H110 H 0.7939 0.8981 0.0540 0.057 Uiso 0.666(2) 1 calc R . P A 1
C111 C 0.539(2) 0.8441(6) 0.0914(7) 0.040(3) Uani 0.666(2) 1 d D . P A 1
C112 C 0.5561(19) 0.7556(6) 0.0805(5) 0.042(3) Uani 0.666(2) 1 d D . P A 1
C113 C 0.7204(19) 0.7108(7) 0.0537(6) 0.042(2) Uani 0.666(2) 1 d D . P A 1
H113 H 0.8391 0.7370 0.0385 0.051 Uiso 0.666(2) 1 calc R . P A 1
C114 C 0.702(2) 0.6259(7) 0.0503(6) 0.042(2) Uani 0.666(2) 1 d D . P A 1
H114 H 0.8053 0.5946 0.0311 0.050 Uiso 0.666(2) 1 calc R . P A 1
C115 C 0.520(6) 0.3797(8) 0.0129(6) 0.039(8) Uani 0.666(2) 1 d D . P A 1
C116 C 0.522(2) 0.3354(8) -0.0432(6) 0.043(3) Uani 0.666(2) 1 d D U P A 1
H116 H 0.5365 0.3622 -0.0821 0.051 Uiso 0.666(2) 1 calc R . P A 1
C117 C 0.504(9) 0.2514(9) -0.0415(9) 0.046(7) Uani 0.666(2) 1 d D . P A 1
H117 H 0.5155 0.2204 -0.0785 0.055 Uiso 0.666(2) 1 calc R . P A 1
C118 C 0.4688(19) 0.2146(9) 0.0171(8) 0.034(4) Uani 0.666(2) 1 d D . P A 1
H118 H 0.4541 0.1582 0.0199 0.041 Uiso 0.666(2) 1 calc R . P A 1
C119 C 0.4552(19) 0.2631(7) 0.0719(7) 0.038(3) Uani 0.666(2) 1 d D . P A 1
H119 H 0.4372 0.2372 0.1110 0.046 Uiso 0.666(2) 1 calc R . P A 1
C120 C 0.5026(14) 0.3406(4) 0.2208(4) 0.0424(17) Uani 0.666(2) 1 d D . P A 1
H120 H 0.5167 0.2841 0.2192 0.051 Uiso 0.666(2) 1 calc R . P A 1
C121 C 0.3123(12) 0.3752(5) 0.2374(4) 0.040(3) Uani 0.666(2) 1 d DG . P A 1
H121 H 0.1991 0.3418 0.2468 0.048 Uiso 0.666(2) 1 calc R . P A 1
C122 C 0.2912(11) 0.4597(6) 0.2398(4) 0.056(4) Uani 0.666(2) 1 d DG . P A 1
H122 H 0.1639 0.4828 0.2509 0.068 Uiso 0.666(2) 1 calc R . P A 1
C123 C 0.4604(14) 0.5095(4) 0.2257(4) 0.047(4) Uani 0.666(2) 1 d DG . P A 1
H123 H 0.4463 0.5660 0.2274 0.057 Uiso 0.666(2) 1 calc R . P A 1
C124 C 0.6507(11) 0.4749(6) 0.2091(4) 0.046(3) Uani 0.666(2) 1 d DG . P A 1
H124 H 0.7639 0.5083 0.1997 0.055 Uiso 0.666(2) 1 calc R . P A 1
C125 C 0.6718(10) 0.3904(6) 0.2067(4) 0.043(3) Uani 0.666(2) 1 d DG U P A 1
H125 H 0.7991 0.3673 0.1956 0.052 Uiso 0.666(2) 1 calc R . P A 1
Ru2 Ru 0.5730(4) 0.42855(10) 0.14278(7) 0.0446(8) Uani 0.334(2) 1 d D . P A 2
Cl2 Cl 0.9131(13) 0.4439(3) 0.0956(3) 0.0487(15) Uani 0.334(2) 1 d D . P A 2
N21 N 0.468(10) 0.5021(11) 0.0680(8) 0.036(4) Uani 0.334(2) 1 d D . P A 2
N22 N 0.529(5) 0.3440(12) 0.0704(8) 0.031(3) Uani 0.334(2) 1 d D . P A 2
C21 C 0.449(5) 0.4658(15) 0.0137(11) 0.044(4) Uani 0.334(2) 1 d D . P A 2
H21 H 0.4240 0.4952 -0.0235 0.053 Uiso 0.334(2) 1 calc R . P A 2
C22 C 0.454(3) 0.5893(11) 0.0714(13) 0.034(2) Uani 0.334(2) 1 d D U P A 2
C23 C 0.616(3) 0.6359(11) 0.0975(11) 0.040(2) Uani 0.334(2) 1 d D . P A 2
H23 H 0.7351 0.6106 0.1132 0.048 Uiso 0.334(2) 1 calc R . P A 2
C24 C 0.597(3) 0.7207(11) 0.0996(10) 0.035(2) Uani 0.334(2) 1 d D . P A 2
C25 C 0.748(3) 0.7826(11) 0.1266(12) 0.044(2) Uani 0.334(2) 1 d D . P A 2
H25A H 0.7703 0.7743 0.1719 0.053 Uiso 0.334(2) 1 calc R . P A 2
H25B H 0.8815 0.7805 0.1047 0.053 Uiso 0.334(2) 1 calc R . P A 2
C26 C 0.636(4) 0.8621(11) 0.1137(12) 0.041(2) Uani 0.334(2) 1 d D . P A 2
C27 C 0.692(4) 0.9420(12) 0.1287(11) 0.047(2) Uani 0.334(2) 1 d D . P A 2
H27 H 0.8213 0.9527 0.1467 0.056 Uiso 0.334(2) 1 calc R . P A 2
C28 C 0.556(5) 1.0050(13) 0.1169(15) 0.052(4) Uani 0.334(2) 1 d D . P A 2
H28 H 0.5968 1.0586 0.1245 0.062 Uiso 0.334(2) 1 calc R . P A 2
C29 C 0.361(4) 0.9886(14) 0.0940(15) 0.052(3) Uani 0.334(2) 1 d D . P A 2
H29 H 0.2674 1.0315 0.0887 0.063 Uiso 0.334(2) 1 calc R . P A 2
C210 C 0.298(4) 0.9094(11) 0.0784(12) 0.048(3) Uani 0.334(2) 1 d D . P A 2
H210 H 0.1636 0.8989 0.0639 0.057 Uiso 0.334(2) 1 calc R . P A 2
C211 C 0.441(4) 0.8471(11) 0.0853(17) 0.040(3) Uani 0.334(2) 1 d D . P A 2
C212 C 0.416(4) 0.7575(11) 0.0799(11) 0.042(3) Uani 0.334(2) 1 d D . P A 2
C213 C 0.257(3) 0.7121(11) 0.0510(11) 0.042(2) Uani 0.334(2) 1 d D . P A 2
H213 H 0.1410 0.7380 0.0335 0.051 Uiso 0.334(2) 1 calc R . P A 2
C214 C 0.275(4) 0.6271(11) 0.0492(11) 0.042(2) Uani 0.334(2) 1 d D . P A 2
H214 H 0.1668 0.5957 0.0328 0.050 Uiso 0.334(2) 1 calc R . P A 2
C215 C 0.470(16) 0.3779(15) 0.0125(12) 0.039(8) Uani 0.334(2) 1 d D . P A 2
C216 C 0.442(5) 0.3308(17) -0.0414(12) 0.043(3) Uani 0.334(2) 1 d D U P A 2
H216 H 0.4060 0.3547 -0.0801 0.051 Uiso 0.334(2) 1 calc R . P A 2
C217 C 0.47(2) 0.2472(19) -0.0365(18) 0.046(7) Uani 0.334(2) 1 d D . P A 2
H217 H 0.4476 0.2142 -0.0720 0.055 Uiso 0.334(2) 1 calc R . P A 2
C218 C 0.530(6) 0.2122(18) 0.0208(17) 0.034(4) Uani 0.334(2) 1 d D . P A 2
H218 H 0.5626 0.1569 0.0233 0.041 Uiso 0.334(2) 1 calc R . P A 2
C219 C 0.541(4) 0.2622(14) 0.0747(15) 0.038(3) Uani 0.334(2) 1 d D . P A 2
H219 H 0.5566 0.2382 0.1147 0.046 Uiso 0.334(2) 1 calc R . P A 2
C220 C 0.506(3) 0.3446(9) 0.2215(7) 0.0424(17) Uani 0.334(2) 1 d D . P A 2
H220 H 0.4980 0.2878 0.2215 0.051 Uiso 0.334(2) 1 calc R . P A 2
C221 C 0.694(2) 0.3831(12) 0.2339(6) 0.043(3) Uani 0.334(2) 1 d DG U P A 2
H221 H 0.8130 0.3522 0.2422 0.052 Uiso 0.334(2) 1 calc R . P A 2
C222 C 0.706(2) 0.4679(13) 0.2340(6) 0.046(3) Uani 0.334(2) 1 d DG . P A 2
H222 H 0.8322 0.4937 0.2422 0.055 Uiso 0.334(2) 1 calc R . P A 2
C223 C 0.529(3) 0.5142(9) 0.2216(7) 0.047(4) Uani 0.334(2) 1 d DG . P A 2
H223 H 0.5365 0.5709 0.2217 0.057 Uiso 0.334(2) 1 calc R . P A 2
C224 C 0.340(2) 0.4756(12) 0.2093(7) 0.056(4) Uani 0.334(2) 1 d DG . P A 2
H224 H 0.2214 0.5065 0.2010 0.068 Uiso 0.334(2) 1 calc R . P A 2
C225 C 0.3285(19) 0.3908(12) 0.2092(7) 0.040(3) Uani 0.334(2) 1 d DG . P A 2
H225 H 0.2022 0.3650 0.2009 0.048 Uiso 0.334(2) 1 calc R . P A 2
F11 F -0.010(4) 0.589(2) 0.3187(12) 0.055(5) Uani 0.666(2) 1 d . . P A 1
F12 F -0.002(3) 0.6385(13) 0.2176(8) 0.056(4) Uani 0.666(2) 1 d . . P A 1
F13 F 0.078(2) 0.7243(6) 0.2956(5) 0.067(3) Uani 0.666(2) 1 d . . P A 1
F14 F -0.2494(15) 0.6749(6) 0.2968(5) 0.067(2) Uani 0.666(2) 1 d . . P A 1
B1 B -0.046(4) 0.658(3) 0.283(3) 0.050(8) Uani 0.666(2) 1 d . . P A 1
F21 F 0.033(7) 0.591(4) 0.306(2) 0.044(8) Uani 0.334(2) 1 d . . P A 2
F22 F -0.067(8) 0.650(3) 0.216(2) 0.072(11) Uani 0.334(2) 1 d . U P A 2
F23 F -0.076(5) 0.7244(12) 0.3001(10) 0.080(6) Uani 0.334(2) 1 d . . P A 2
F24 F 0.235(3) 0.6739(13) 0.2965(15) 0.099(9) Uani 0.334(2) 1 d . . P A 2
B2 B 0.023(11) 0.659(7) 0.282(6) 0.050(8) Uani 0.334(2) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.405(3) . ?
Ru1 N11 2.095(14) . ?
Ru1 N12 2.083(8) . ?
Ru1 C120 2.178(7) . ?
Ru1 C121 2.197(6) . ?
Ru1 C122 2.196(6) . ?
Ru1 C123 2.178(7) . ?
Ru1 C124 2.159(6) . ?
Ru1 C125 2.160(7) . ?
N11 C11 1.285(14) . ?
N11 C12 1.428(12) . ?
N12 C115 1.385(19) . ?
N12 C119 1.340(12) . ?
C11 H11 0.9300 . ?
C11 C115 1.443(13) . ?
C12 C13 1.397(14) . ?
C12 C114 1.377(16) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(14) . ?
C14 C15 1.511(14) . ?
C14 C112 1.374(15) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.504(15) . ?
C16 C17 1.394(15) . ?
C16 C111 1.398(18) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(17) . ?
C18 H18 0.9300 . ?
C18 C19 1.369(18) . ?
C19 H19 0.9300 . ?
C19 C110 1.387(16) . ?
C110 H110 0.9300 . ?
C110 C111 1.375(16) . ?
C111 C112 1.471(13) . ?
C112 C113 1.402(15) . ?
C113 H113 0.9300 . ?
C113 C114 1.397(14) . ?
C114 H114 0.9300 . ?
C115 C116 1.381(14) . ?
C116 H116 0.9300 . ?
C116 C117 1.380(15) . ?
C117 H117 0.9300 . ?
C117 C118 1.38(2) . ?
C118 H118 0.9300 . ?
C118 C119 1.399(13) . ?
C119 H119 0.9300 . ?
C120 H120 0.9300 . ?
C120 C121 1.3900 . ?
C120 C125 1.3900 . ?
C121 H121 0.9300 . ?
C121 C122 1.3900 . ?
C122 H122 0.9300 . ?
C122 C123 1.3900 . ?
C123 H123 0.9300 . ?
C123 C124 1.3900 . ?
C124 H124 0.9300 . ?
C124 C125 1.3900 . ?
C125 H125 0.9300 . ?
Ru2 Cl2 2.409(8) . ?
Ru2 N21 2.09(2) . ?
Ru2 N22 2.071(14) . ?
Ru2 C220 2.191(11) . ?
Ru2 C221 2.192(11) . ?
Ru2 C222 2.189(11) . ?
Ru2 C223 2.185(11) . ?
Ru2 C224 2.184(11) . ?
Ru2 C225 2.186(11) . ?
N21 C21 1.29(2) . ?
N21 C22 1.431(18) . ?
N22 C215 1.39(2) . ?
N22 C219 1.345(19) . ?
C21 H21 0.9300 . ?
C21 C215 1.44(2) . ?
C22 C23 1.40(2) . ?
C22 C214 1.38(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.39(2) . ?
C24 C25 1.52(2) . ?
C24 C212 1.37(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.51(2) . ?
C26 C27 1.39(2) . ?
C26 C211 1.41(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.37(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.37(3) . ?
C29 H29 0.9300 . ?
C29 C210 1.40(2) . ?
C210 H210 0.9300 . ?
C210 C211 1.38(2) . ?
C211 C212 1.48(2) . ?
C212 C213 1.40(2) . ?
C213 H213 0.9300 . ?
C213 C214 1.40(2) . ?
C214 H214 0.9300 . ?
C215 C216 1.38(2) . ?
C216 H216 0.9300 . ?
C216 C217 1.38(2) . ?
C217 H217 0.9300 . ?
C217 C218 1.39(3) . ?
C218 H218 0.9300 . ?
C218 C219 1.40(2) . ?
C219 H219 0.9300 . ?
C220 H220 0.9300 . ?
C220 C221 1.3900 . ?
C220 C225 1.3900 . ?
C221 H221 0.9300 . ?
C221 C222 1.3900 . ?
C222 H222 0.9300 . ?
C222 C223 1.3900 . ?
C223 H223 0.9300 . ?
C223 C224 1.3900 . ?
C224 H224 0.9300 . ?
C224 C225 1.3900 . ?
C225 H225 0.9300 . ?
F11 B1 1.37(7) . ?
F12 B1 1.43(6) . ?
F13 B1 1.38(5) . ?
F14 B1 1.36(3) . ?
F21 B2 1.23(15) . ?
F22 B2 1.51(14) . ?
F23 B2 1.30(12) . ?
F24 B2 1.41(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Ru1 Cl1 84.7(8) . . ?
N11 Ru1 C120 148.1(8) . . ?
N11 Ru1 C121 165.8(4) . . ?
N11 Ru1 C122 129.2(4) . . ?
N11 Ru1 C123 99.6(4) . . ?
N11 Ru1 C124 92.3(6) . . ?
N11 Ru1 C125 112.5(8) . . ?
N12 Ru1 Cl1 84.5(3) . . ?
N12 Ru1 N11 76.7(4) . . ?
N12 Ru1 C120 95.3(4) . . ?
N12 Ru1 C121 117.5(4) . . ?
N12 Ru1 C122 153.1(4) . . ?
N12 Ru1 C123 163.5(4) . . ?
N12 Ru1 C124 126.1(4) . . ?
N12 Ru1 C125 98.8(4) . . ?
C120 Ru1 Cl1 125.7(3) . . ?
C120 Ru1 C121 37.05(10) . . ?
C120 Ru1 C122 66.78(15) . . ?
C121 Ru1 Cl1 96.3(2) . . ?
C122 Ru1 Cl1 90.1(2) . . ?
C122 Ru1 C121 36.89(10) . . ?
C123 Ru1 Cl1 111.4(3) . . ?
C123 Ru1 C120 79.31(14) . . ?
C123 Ru1 C121 66.79(15) . . ?
C123 Ru1 C122 37.06(10) . . ?
C124 Ru1 Cl1 147.6(3) . . ?
C124 Ru1 C120 67.42(15) . . ?
C124 Ru1 C121 79.31(14) . . ?
C124 Ru1 C122 67.11(15) . . ?
C124 Ru1 C123 37.38(10) . . ?
C124 Ru1 C125 37.55(10) . . ?
C125 Ru1 Cl1 162.8(2) . . ?
C125 Ru1 C120 37.37(11) . . ?
C125 Ru1 C121 67.09(15) . . ?
C125 Ru1 C122 79.31(14) . . ?
C125 Ru1 C123 67.43(15) . . ?
C11 N11 Ru1 116.2(9) . . ?
C11 N11 C12 119.6(12) . . ?
C12 N11 Ru1 123.9(10) . . ?
C115 N12 Ru1 115.8(7) . . ?
C119 N12 Ru1 128.2(9) . . ?
C119 N12 C115 116.0(10) . . ?
N11 C11 H11 120.8 . . ?
N11 C11 C115 118.4(12) . . ?
C115 C11 H11 120.8 . . ?
C13 C12 N11 119.4(15) . . ?
C114 C12 N11 117.9(14) . . ?
C114 C12 C13 122.6(10) . . ?
C12 C13 H13 121.2 . . ?
C14 C13 C12 117.6(11) . . ?
C14 C13 H13 121.2 . . ?
C13 C14 C15 129.3(10) . . ?
C112 C14 C13 120.9(10) . . ?
C112 C14 C15 109.7(9) . . ?
C14 C15 H15A 111.2 . . ?
C14 C15 H15B 111.2 . . ?
H15A C15 H15B 109.1 . . ?
C16 C15 C14 103.0(9) . . ?
C16 C15 H15A 111.2 . . ?
C16 C15 H15B 111.2 . . ?
C17 C16 C15 130.3(11) . . ?
C17 C16 C111 120.0(11) . . ?
C111 C16 C15 109.7(9) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.5(12) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.3(11) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 118.8 . . ?
C18 C19 C110 122.5(12) . . ?
C110 C19 H19 118.8 . . ?
C19 C110 H110 120.8 . . ?
C111 C110 C19 118.3(12) . . ?
C111 C110 H110 120.8 . . ?
C16 C111 C112 108.0(10) . . ?
C110 C111 C16 120.3(10) . . ?
C110 C111 C112 131.4(13) . . ?
C14 C112 C111 109.3(10) . . ?
C14 C112 C113 121.2(9) . . ?
C113 C112 C111 129.3(11) . . ?
C112 C113 H113 120.8 . . ?
C114 C113 C112 118.4(11) . . ?
C114 C113 H113 120.8 . . ?
C12 C114 C113 119.1(11) . . ?
C12 C114 H114 120.5 . . ?
C113 C114 H114 120.5 . . ?
N12 C115 C11 112.7(12) . . ?
C116 C115 N12 122.3(13) . . ?
C116 C115 C11 124.4(13) . . ?
C115 C116 H116 120.0 . . ?
C117 C116 C115 120.0(13) . . ?
C117 C116 H116 120.0 . . ?
C116 C117 H117 121.0 . . ?
C116 C117 C118 118.0(14) . . ?
C118 C117 H117 121.0 . . ?
C117 C118 H118 120.3 . . ?
C117 C118 C119 119.4(12) . . ?
C119 C118 H118 120.3 . . ?
N12 C119 C118 123.4(12) . . ?
N12 C119 H119 118.3 . . ?
C118 C119 H119 118.3 . . ?
Ru1 C120 H120 129.7 . . ?
C121 C120 Ru1 72.2(2) . . ?
C121 C120 H120 120.0 . . ?
C121 C120 C125 120.0 . . ?
C125 C120 Ru1 70.6(2) . . ?
C125 C120 H120 120.0 . . ?
Ru1 C121 H121 130.2 . . ?
C120 C121 Ru1 70.8(2) . . ?
C120 C121 H121 120.0 . . ?
C122 C121 Ru1 71.5(2) . . ?
C122 C121 C120 120.0 . . ?
C122 C121 H121 120.0 . . ?
Ru1 C122 H122 130.2 . . ?
C121 C122 Ru1 71.6(2) . . ?
C121 C122 H122 120.0 . . ?
C123 C122 Ru1 70.7(2) . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H122 120.0 . . ?
Ru1 C123 H123 129.6 . . ?
C122 C123 Ru1 72.2(2) . . ?
C122 C123 H123 120.0 . . ?
C124 C123 Ru1 70.6(2) . . ?
C124 C123 C122 120.0 . . ?
C124 C123 H123 120.0 . . ?
Ru1 C124 H124 129.1 . . ?
C123 C124 Ru1 72.0(2) . . ?
C123 C124 H124 120.0 . . ?
C123 C124 C125 120.0 . . ?
C125 C124 Ru1 71.2(2) . . ?
C125 C124 H124 120.0 . . ?
Ru1 C125 H125 129.1 . . ?
C120 C125 Ru1 72.0(2) . . ?
C120 C125 H125 120.0 . . ?
C124 C125 Ru1 71.2(2) . . ?
C124 C125 C120 120.0 . . ?
C124 C125 H125 120.0 . . ?
N21 Ru2 Cl2 85.7(17) . . ?
N21 Ru2 C220 149.7(18) . . ?
N21 Ru2 C221 164.6(8) . . ?
N21 Ru2 C222 127.7(8) . . ?
N21 Ru2 C223 99.0(7) . . ?
N21 Ru2 C224 93.1(14) . . ?
N21 Ru2 C225 114.1(17) . . ?
N22 Ru2 Cl2 83.8(9) . . ?
N22 Ru2 N21 78.0(8) . . ?
N22 Ru2 C220 96.1(7) . . ?
N22 Ru2 C221 117.3(8) . . ?
N22 Ru2 C222 152.6(9) . . ?
N22 Ru2 C223 164.6(10) . . ?
N22 Ru2 C224 127.6(10) . . ?
N22 Ru2 C225 100.4(9) . . ?
C220 Ru2 Cl2 123.6(5) . . ?
C220 Ru2 C221 36.98(17) . . ?
C221 Ru2 Cl2 94.1(4) . . ?
C222 Ru2 Cl2 88.6(5) . . ?
C222 Ru2 C220 66.7(2) . . ?
C222 Ru2 C221 36.99(17) . . ?
C223 Ru2 Cl2 111.2(5) . . ?
C223 Ru2 C220 78.9(3) . . ?
C223 Ru2 C221 66.7(3) . . ?
C223 Ru2 C222 37.06(18) . . ?
C223 Ru2 C225 66.8(3) . . ?
C224 Ru2 Cl2 147.7(6) . . ?
C224 Ru2 C220 66.8(3) . . ?
C224 Ru2 C221 78.9(3) . . ?
C224 Ru2 C222 66.8(3) . . ?
C224 Ru2 C223 37.10(18) . . ?
C224 Ru2 C225 37.09(17) . . ?
C225 Ru2 Cl2 160.2(5) . . ?
C225 Ru2 C220 37.03(17) . . ?
C225 Ru2 C221 66.7(3) . . ?
C225 Ru2 C222 78.9(3) . . ?
C21 N21 Ru2 115.2(16) . . ?
C21 N21 C22 119.9(18) . . ?
C22 N21 Ru2 123.9(17) . . ?
C215 N22 Ru2 114.3(13) . . ?
C219 N22 Ru2 127.5(17) . . ?
C219 N22 C215 118.1(18) . . ?
N21 C21 H21 121.1 . . ?
N21 C21 C215 117.8(19) . . ?
C215 C21 H21 121.1 . . ?
C23 C22 N21 121(3) . . ?
C214 C22 N21 119(3) . . ?
C214 C22 C23 120.2(16) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(17) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C25 128.3(18) . . ?
C212 C24 C23 120.3(16) . . ?
C212 C24 C25 111.2(15) . . ?
C24 C25 H25A 111.4 . . ?
C24 C25 H25B 111.4 . . ?
H25A C25 H25B 109.3 . . ?
C26 C25 C24 101.7(15) . . ?
C26 C25 H25A 111.4 . . ?
C26 C25 H25B 111.4 . . ?
C27 C26 C25 130.4(19) . . ?
C27 C26 C211 119.1(18) . . ?
C211 C26 C25 110.4(15) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120(2) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 120(2) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C210 122(2) . . ?
C210 C29 H29 119.0 . . ?
C29 C210 H210 121.1 . . ?
C211 C210 C29 118(2) . . ?
C211 C210 H210 121.1 . . ?
C26 C211 C212 107.7(15) . . ?
C210 C211 C26 120.6(17) . . ?
C210 C211 C212 130(2) . . ?
C24 C212 C211 108.6(16) . . ?
C24 C212 C213 120.9(16) . . ?
C213 C212 C211 129.8(17) . . ?
C212 C213 H213 120.7 . . ?
C214 C213 C212 118.6(18) . . ?
C214 C213 H213 120.7 . . ?
C22 C214 C213 120.5(19) . . ?
C22 C214 H214 119.7 . . ?
C213 C214 H214 119.7 . . ?
N22 C215 C21 114.0(19) . . ?
C216 C215 N22 122(2) . . ?
C216 C215 C21 124(2) . . ?
C215 C216 H216 120.8 . . ?
C215 C216 C217 118(2) . . ?
C217 C216 H216 120.8 . . ?
C216 C217 H217 119.7 . . ?
C216 C217 C218 121(3) . . ?
C218 C217 H217 119.7 . . ?
C217 C218 H218 120.9 . . ?
C217 C218 C219 118(2) . . ?
C219 C218 H218 120.9 . . ?
N22 C219 C218 122(2) . . ?
N22 C219 H219 119.1 . . ?
C218 C219 H219 119.1 . . ?
Ru2 C220 H220 129.5 . . ?
C221 C220 Ru2 71.6(4) . . ?
C221 C220 H220 120.0 . . ?
C221 C220 C225 120.0 . . ?
C225 C220 Ru2 71.3(4) . . ?
C225 C220 H220 120.0 . . ?
Ru2 C221 H221 129.6 . . ?
C220 C221 Ru2 71.5(4) . . ?
C220 C221 H221 120.0 . . ?
C220 C221 C222 120.0 . . ?
C222 C221 Ru2 71.4(4) . . ?
C222 C221 H221 120.0 . . ?
Ru2 C222 H222 129.5 . . ?
C221 C222 Ru2 71.6(4) . . ?
C221 C222 H222 120.0 . . ?
C223 C222 Ru2 71.3(4) . . ?
C223 C222 C221 120.0 . . ?
C223 C222 H222 120.0 . . ?
Ru2 C223 H223 129.4 . . ?
C222 C223 Ru2 71.6(4) . . ?
C222 C223 H223 120.0 . . ?
C224 C223 Ru2 71.4(4) . . ?
C224 C223 C222 120.0 . . ?
C224 C223 H223 120.0 . . ?
Ru2 C224 H224 129.3 . . ?
C223 C224 Ru2 71.5(4) . . ?
C223 C224 H224 120.0 . . ?
C223 C224 C225 120.0 . . ?
C225 C224 Ru2 71.6(4) . . ?
C225 C224 H224 120.0 . . ?
Ru2 C225 H225 129.4 . . ?
C220 C225 Ru2 71.6(4) . . ?
C220 C225 H225 120.0 . . ?
C224 C225 Ru2 71.3(4) . . ?
C224 C225 C220 120.0 . . ?
C224 C225 H225 120.0 . . ?
F11 B1 F12 108(4) . . ?
F11 B1 F13 116(4) . . ?
F13 B1 F12 104(3) . . ?
F14 B1 F11 102(3) . . ?
F14 B1 F12 116(4) . . ?
F14 B1 F13 111(4) . . ?
F21 B2 F22 108(9) . . ?
F21 B2 F23 131(9) . . ?
F21 B2 F24 91(7) . . ?
F23 B2 F22 99(7) . . ?
F23 B2 F24 106(8) . . ?
F24 B2 F22 126(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N11 C11 C115 -6(3) . . . . ?
Ru1 N11 C12 C13 -47(2) . . . . ?
Ru1 N11 C12 C114 135.7(17) . . . . ?
Ru1 N12 C115 C11 2(3) . . . . ?
Ru1 N12 C115 C116 -169(2) . . . . ?
Ru1 N12 C119 C118 172.4(9) . . . . ?
Ru1 C120 C121 C122 -53.9(2) . . . . ?
Ru1 C120 C125 C124 54.7(2) . . . . ?
Ru1 C121 C122 C123 -53.6(2) . . . . ?
Ru1 C122 C123 C124 -54.0(2) . . . . ?
Ru1 C123 C124 C125 -54.7(2) . . . . ?
Ru1 C124 C125 C120 -55.1(2) . . . . ?
N11 C11 C115 N12 2(4) . . . . ?
N11 C11 C115 C116 173(3) . . . . ?
N11 C12 C13 C14 -178.8(11) . . . . ?
N11 C12 C114 C113 179.2(12) . . . . ?
N12 C115 C116 C117 -10(5) . . . . ?
C11 N11 C12 C13 127(2) . . . . ?
C11 N11 C12 C114 -51(3) . . . . ?
C11 C115 C116 C117 180(3) . . . . ?
C12 N11 C11 C115 -180(2) . . . . ?
C12 C13 C14 C15 177.4(11) . . . . ?
C12 C13 C14 C112 2.1(17) . . . . ?
C13 C12 C114 C113 2.2(19) . . . . ?
C13 C14 C15 C16 -178.6(12) . . . . ?
C13 C14 C112 C111 -178.7(11) . . . . ?
C13 C14 C112 C113 -2.7(18) . . . . ?
C14 C15 C16 C17 179.3(13) . . . . ?
C14 C15 C16 C111 -0.6(14) . . . . ?
C14 C112 C113 C114 2.9(18) . . . . ?
C15 C14 C112 C111 5.2(13) . . . . ?
C15 C14 C112 C113 -178.8(11) . . . . ?
C15 C16 C17 C18 -179.6(14) . . . . ?
C15 C16 C111 C110 177.4(12) . . . . ?
C15 C16 C111 C112 3.6(15) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C16 C111 C112 C14 -5.5(14) . . . . ?
C16 C111 C112 C113 178.9(12) . . . . ?
C17 C16 C111 C110 -2(2) . . . . ?
C17 C16 C111 C112 -176.3(11) . . . . ?
C17 C18 C19 C110 1(2) . . . . ?
C18 C19 C110 C111 -3(2) . . . . ?
C19 C110 C111 C16 4(2) . . . . ?
C19 C110 C111 C112 175.9(14) . . . . ?
C110 C111 C112 C14 -178.4(14) . . . . ?
C110 C111 C112 C113 6(2) . . . . ?
C111 C16 C17 C18 0.3(19) . . . . ?
C111 C112 C113 C114 178.1(12) . . . . ?
C112 C14 C15 C16 -2.9(13) . . . . ?
C112 C113 C114 C12 -2.7(18) . . . . ?
C114 C12 C13 C14 -1.9(18) . . . . ?
C115 N12 C119 C118 -8(2) . . . . ?
C115 C116 C117 C118 4(6) . . . . ?
C116 C117 C118 C119 -1(5) . . . . ?
C117 C118 C119 N12 3(3) . . . . ?
C119 N12 C115 C11 -177.4(18) . . . . ?
C119 N12 C115 C116 12(4) . . . . ?
C120 C121 C122 Ru1 53.6(2) . . . . ?
C120 C121 C122 C123 0.0 . . . . ?
C121 C120 C125 Ru1 -54.7(2) . . . . ?
C121 C120 C125 C124 0.0 . . . . ?
C121 C122 C123 Ru1 54.0(2) . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 Ru1 54.7(2) . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C123 C124 C125 Ru1 55.1(2) . . . . ?
C123 C124 C125 C120 0.0 . . . . ?
C125 C120 C121 Ru1 53.9(2) . . . . ?
C125 C120 C121 C122 0.0 . . . . ?
Ru2 N21 C21 C215 10(8) . . . . ?
Ru2 N21 C22 C23 45(5) . . . . ?
Ru2 N21 C22 C214 -135(4) . . . . ?
Ru2 N22 C215 C21 0(9) . . . . ?
Ru2 N22 C215 C216 177(6) . . . . ?
Ru2 N22 C219 C218 -173(3) . . . . ?
Ru2 C220 C221 C222 54.4(4) . . . . ?
Ru2 C220 C225 C224 -54.5(4) . . . . ?
Ru2 C221 C222 C223 54.4(3) . . . . ?
Ru2 C222 C223 C224 54.6(4) . . . . ?
Ru2 C223 C224 C225 54.7(3) . . . . ?
Ru2 C224 C225 C220 54.6(3) . . . . ?
N21 C21 C215 N22 -6(10) . . . . ?
N21 C21 C215 C216 176(7) . . . . ?
N21 C22 C23 C24 180(3) . . . . ?
N21 C22 C214 C213 -179(3) . . . . ?
N22 C215 C216 C217 2(12) . . . . ?
C21 N21 C22 C23 -123(5) . . . . ?
C21 N21 C22 C214 58(6) . . . . ?
C21 C215 C216 C217 179(9) . . . . ?
C22 N21 C21 C215 179(6) . . . . ?
C22 C23 C24 C25 179(2) . . . . ?
C22 C23 C24 C212 4(4) . . . . ?
C23 C22 C214 C213 1(4) . . . . ?
C23 C24 C25 C26 180(2) . . . . ?
C23 C24 C212 C211 -178(3) . . . . ?
C23 C24 C212 C213 -7(4) . . . . ?
C24 C25 C26 C27 178(3) . . . . ?
C24 C25 C26 C211 2(3) . . . . ?
C24 C212 C213 C214 7(4) . . . . ?
C25 C24 C212 C211 6(3) . . . . ?
C25 C24 C212 C213 178(2) . . . . ?
C25 C26 C27 C28 -174(3) . . . . ?
C25 C26 C211 C210 170(3) . . . . ?
C25 C26 C211 C212 1(4) . . . . ?
C26 C27 C28 C29 4(5) . . . . ?
C26 C211 C212 C24 -5(4) . . . . ?
C26 C211 C212 C213 -175(3) . . . . ?
C27 C26 C211 C210 -7(5) . . . . ?
C27 C26 C211 C212 -175(2) . . . . ?
C27 C28 C29 C210 -4(5) . . . . ?
C28 C29 C210 C211 -2(5) . . . . ?
C29 C210 C211 C26 7(5) . . . . ?
C29 C210 C211 C212 172(3) . . . . ?
C210 C211 C212 C24 -172(3) . . . . ?
C210 C211 C212 C213 18(6) . . . . ?
C211 C26 C27 C28 1(4) . . . . ?
C211 C212 C213 C214 176(3) . . . . ?
C212 C24 C25 C26 -5(3) . . . . ?
C212 C213 C214 C22 -4(4) . . . . ?
C214 C22 C23 C24 -1(4) . . . . ?
C215 N22 C219 C218 11(7) . . . . ?
C215 C216 C217 C218 -2(14) . . . . ?
C216 C217 C218 C219 7(13) . . . . ?
C217 C218 C219 N22 -11(8) . . . . ?
C219 N22 C215 C21 176(5) . . . . ?
C219 N22 C215 C216 -6(11) . . . . ?
C220 C221 C222 Ru2 -54.4(3) . . . . ?
C220 C221 C222 C223 0.0 . . . . ?
C221 C220 C225 Ru2 54.5(4) . . . . ?
C221 C220 C225 C224 0.0 . . . . ?
C221 C222 C223 Ru2 -54.6(4) . . . . ?
C221 C222 C223 C224 0.0 . . . . ?
C222 C223 C224 Ru2 -54.7(3) . . . . ?
C222 C223 C224 C225 0.0 . . . . ?
C223 C224 C225 Ru2 -54.6(3) . . . . ?
C223 C224 C225 C220 0.0 . . . . ?
C225 C220 C221 Ru2 -54.4(4) . . . . ?
C225 C220 C221 C222 0.0 . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(3)
2 0.50(3)

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1888980'
loop_
_audit_author_name
_audit_author_address
'Annie Castonguay'
;Institut national de la recherche scientifique
Canada
;
_audit_update_record             
;
2019-01-06 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;
_audit_creation_date             2016-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            4
_chemical_name_systematic        4
_chemical_formula_moiety         'C30 H22 Cl N O Ru'
_chemical_formula_sum            'C30 H22 Cl N O Ru'
_chemical_formula_weight         549.00
_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 0.0150 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3290 0.5400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5660 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.9911(3)
_cell_length_b                   11.2130(3)
_cell_length_c                   20.5629(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.9430(10)
_cell_angle_gamma                90
_cell_volume                     2295.10(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    100
_cell_measurement_theta_max      60.63
_cell_measurement_theta_min      3.76
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.509
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1436 before and 0.0681 after correction.
The Ratio of minimum to maximum transmission is 0.8359.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_colour_primary    Orange
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45347
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.730
_diffrn_reflns_theta_min         3.754
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4778
_reflns_number_total             5275
_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 (2013) V8.37A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
'SAINT (2013) V8.37A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.728
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+1.2624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0768
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_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
Ru1 Ru 0.38098(2) 0.76687(2) 0.61949(2) 0.02977(7) Uani 1 1 d . . . . .
Cl1 Cl 0.14674(5) 0.81595(5) 0.62645(2) 0.03512(12) Uani 1 1 d . . . . .
O1 O 0.34097(15) 0.62195(13) 0.67568(6) 0.0351(3) Uani 1 1 d . . . . .
N1 N 0.31206(17) 0.66628(15) 0.53898(7) 0.0304(3) Uani 1 1 d . . . . .
C1 C 0.2645(2) 0.55898(19) 0.53928(9) 0.0313(4) Uani 1 1 d . . . . .
H1 H 0.2371 0.5262 0.4977 0.038 Uiso 1 1 calc R . . . .
C2 C 0.3287(2) 0.71467(18) 0.47526(9) 0.0308(4) Uani 1 1 d . . . . .
C3 C 0.2462(2) 0.80776(19) 0.45119(9) 0.0331(4) Uani 1 1 d . . . . .
H3 H 0.1806 0.8413 0.4766 0.040 Uiso 1 1 calc R . . . .
C4 C 0.2630(2) 0.84990(19) 0.38872(9) 0.0321(4) Uani 1 1 d . . . . .
C5 C 0.1871(2) 0.9472(2) 0.35025(10) 0.0367(5) Uani 1 1 d . . . . .
H5A H 0.1983 1.0252 0.3726 0.044 Uiso 1 1 calc R . . . .
H5B H 0.0901 0.9283 0.3431 0.044 Uiso 1 1 calc R . . . .
C6 C 0.2531(2) 0.94687(19) 0.28641(9) 0.0340(4) Uani 1 1 d . . . . .
C7 C 0.2276(2) 1.0194(2) 0.23258(10) 0.0380(5) Uani 1 1 d . . . . .
H7 H 0.1585 1.0777 0.2314 0.046 Uiso 1 1 calc R . . . .
C8 C 0.3056(2) 1.0054(2) 0.17957(10) 0.0388(5) Uani 1 1 d . . . . .
H8 H 0.2898 1.0556 0.1425 0.047 Uiso 1 1 calc R . . . .
C9 C 0.4057(2) 0.9191(2) 0.18062(9) 0.0378(5) Uani 1 1 d . . . . .
H9 H 0.4575 0.9107 0.1442 0.045 Uiso 1 1 calc R . . . .
C10 C 0.4306(2) 0.8447(2) 0.23482(9) 0.0342(4) Uani 1 1 d . . . . .
H10 H 0.4978 0.7846 0.2356 0.041 Uiso 1 1 calc R . . . .
C11 C 0.3541(2) 0.86113(18) 0.28784(9) 0.0314(4) Uani 1 1 d . . . . .
C12 C 0.3616(2) 0.80061(19) 0.35194(9) 0.0303(4) Uani 1 1 d . . . . .
C13 C 0.4458(2) 0.71072(19) 0.37732(10) 0.0325(4) Uani 1 1 d . . . . .
H13 H 0.5144 0.6795 0.3529 0.039 Uiso 1 1 calc R . . . .
C14 C 0.4278(2) 0.66723(19) 0.43928(9) 0.0327(4) Uani 1 1 d . . . . .
H14 H 0.4835 0.6047 0.4572 0.039 Uiso 1 1 calc R . . . .
C15 C 0.2477(2) 0.48322(19) 0.59389(9) 0.0311(4) Uani 1 1 d . . . . .
C16 C 0.2934(2) 0.51865(19) 0.65841(9) 0.0312(4) Uani 1 1 d . . . . .
C17 C 0.2901(2) 0.43169(19) 0.70996(9) 0.0346(4) Uani 1 1 d . . . . .
H17 H 0.3208 0.4538 0.7533 0.041 Uiso 1 1 calc R . . . .
C18 C 0.2444(2) 0.3197(2) 0.69832(10) 0.0347(4) Uani 1 1 d . . . . .
H18 H 0.2430 0.2655 0.7338 0.042 Uiso 1 1 calc R . . . .
C19 C 0.1983(2) 0.28048(19) 0.63419(11) 0.0336(4) Uani 1 1 d . . . . .
C20 C 0.1583(2) 0.1612(2) 0.62255(11) 0.0385(5) Uani 1 1 d . . . . .
H20 H 0.1601 0.1071 0.6582 0.046 Uiso 1 1 calc R . . . .
C21 C 0.1168(2) 0.1215(2) 0.56074(12) 0.0427(5) Uani 1 1 d . . . . .
H21 H 0.0930 0.0403 0.5533 0.051 Uiso 1 1 calc R . . . .
C22 C 0.1103(2) 0.2034(2) 0.50885(12) 0.0420(5) Uani 1 1 d . . . . .
H22 H 0.0797 0.1775 0.4662 0.050 Uiso 1 1 calc R . . . .
C23 C 0.1476(2) 0.3202(2) 0.51891(10) 0.0375(5) Uani 1 1 d . . . . .
H23 H 0.1401 0.3740 0.4831 0.045 Uiso 1 1 calc R . . . .
C24 C 0.1973(2) 0.36304(19) 0.58160(10) 0.0325(4) Uani 1 1 d . . . . .
C25 C 0.5137(2) 0.8748(2) 0.56471(10) 0.0408(5) Uani 1 1 d . . . . .
H25 H 0.5140 0.8867 0.5190 0.049 Uiso 1 1 calc R . . . .
C26 C 0.4395(2) 0.9510(2) 0.60140(11) 0.0411(5) Uani 1 1 d . . . . .
H26 H 0.3892 1.0146 0.5808 0.049 Uiso 1 1 calc R . . . .
C27 C 0.4398(2) 0.9328(2) 0.67008(12) 0.0440(5) Uani 1 1 d . . . . .
H27 H 0.3894 0.9845 0.6953 0.053 Uiso 1 1 calc R . . . .
C28 C 0.5132(2) 0.8398(2) 0.70040(11) 0.0449(6) Uani 1 1 d . . . . .
H28 H 0.5138 0.8287 0.7462 0.054 Uiso 1 1 calc R . . . .
C29 C 0.5871(3) 0.7617(2) 0.66290(13) 0.0463(6) Uani 1 1 d . . . . .
H29 H 0.6356 0.6971 0.6835 0.056 Uiso 1 1 calc R . . . .
C30 C 0.5889(2) 0.7794(2) 0.59533(13) 0.0441(5) Uani 1 1 d . . . . .
H30 H 0.6400 0.7281 0.5703 0.053 Uiso 1 1 calc 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
Ru1 Cl1 2.4203(5) . ?
Ru1 O1 2.0530(14) . ?
Ru1 N1 2.0713(16) . ?
Ru1 C25 2.179(2) . ?
Ru1 C26 2.187(2) . ?
Ru1 C27 2.187(2) . ?
Ru1 C28 2.192(2) . ?
Ru1 C29 2.174(2) . ?
Ru1 C30 2.182(2) . ?
O1 C16 1.290(3) . ?
N1 C1 1.294(3) . ?
N1 C2 1.441(2) . ?
C1 H1 0.9500 . ?
C1 C15 1.429(3) . ?
C2 C3 1.394(3) . ?
C2 C14 1.392(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(3) . ?
C4 C5 1.513(3) . ?
C4 C12 1.406(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.519(3) . ?
C6 C7 1.379(3) . ?
C6 C11 1.392(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.402(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(3) . ?
C11 C12 1.479(3) . ?
C12 C13 1.386(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.422(3) . ?
C15 C24 1.453(3) . ?
C16 C17 1.443(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.351(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.428(3) . ?
C19 C20 1.410(3) . ?
C19 C24 1.423(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.405(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.424(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(3) . ?
C25 C30 1.423(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.427(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.416(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.405(4) . ?
C30 H30 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 Cl1 84.87(5) . . ?
O1 Ru1 N1 87.21(6) . . ?
O1 Ru1 C25 152.52(8) . . ?
O1 Ru1 C26 155.65(7) . . ?
O1 Ru1 C27 117.57(8) . . ?
O1 Ru1 C28 90.10(8) . . ?
O1 Ru1 C29 88.35(8) . . ?
O1 Ru1 C30 114.49(8) . . ?
N1 Ru1 Cl1 85.10(5) . . ?
N1 Ru1 C25 93.70(7) . . ?
N1 Ru1 C26 116.97(8) . . ?
N1 Ru1 C27 154.23(8) . . ?
N1 Ru1 C28 161.26(9) . . ?
N1 Ru1 C29 123.48(9) . . ?
N1 Ru1 C30 96.35(8) . . ?
C25 Ru1 Cl1 122.60(7) . . ?
C25 Ru1 C26 37.25(9) . . ?
C25 Ru1 C27 67.85(9) . . ?
C25 Ru1 C28 80.29(8) . . ?
C25 Ru1 C30 38.08(9) . . ?
C26 Ru1 Cl1 93.99(7) . . ?
C26 Ru1 C27 38.08(9) . . ?
C26 Ru1 C28 67.94(9) . . ?
C27 Ru1 Cl1 89.99(7) . . ?
C27 Ru1 C28 37.06(10) . . ?
C28 Ru1 Cl1 113.14(7) . . ?
C29 Ru1 Cl1 150.29(8) . . ?
C29 Ru1 C25 68.28(9) . . ?
C29 Ru1 C26 80.64(9) . . ?
C29 Ru1 C27 67.74(10) . . ?
C29 Ru1 C28 37.85(10) . . ?
C29 Ru1 C30 37.65(10) . . ?
C30 Ru1 Cl1 160.62(7) . . ?
C30 Ru1 C26 68.07(9) . . ?
C30 Ru1 C27 80.30(9) . . ?
C30 Ru1 C28 68.00(9) . . ?
C16 O1 Ru1 129.84(12) . . ?
C1 N1 Ru1 126.84(13) . . ?
C1 N1 C2 115.19(16) . . ?
C2 N1 Ru1 117.73(13) . . ?
N1 C1 H1 115.7 . . ?
N1 C1 C15 128.63(18) . . ?
C15 C1 H1 115.7 . . ?
C3 C2 N1 119.59(18) . . ?
C14 C2 N1 118.85(18) . . ?
C14 C2 C3 121.56(18) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 C2 117.83(19) . . ?
C4 C3 H3 121.1 . . ?
C3 C4 C5 129.22(19) . . ?
C3 C4 C12 120.58(19) . . ?
C12 C4 C5 110.20(17) . . ?
C4 C5 H5A 111.3 . . ?
C4 C5 H5B 111.3 . . ?
C4 C5 C6 102.38(17) . . ?
H5A C5 H5B 109.2 . . ?
C6 C5 H5A 111.3 . . ?
C6 C5 H5B 111.3 . . ?
C7 C6 C5 128.9(2) . . ?
C7 C6 C11 120.48(19) . . ?
C11 C6 C5 110.59(17) . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.8(2) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.83(19) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.43(19) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.2(2) . . ?
C11 C10 H10 120.9 . . ?
C6 C11 C10 121.27(18) . . ?
C6 C11 C12 108.45(17) . . ?
C10 C11 C12 130.3(2) . . ?
C4 C12 C11 108.38(18) . . ?
C13 C12 C4 120.95(18) . . ?
C13 C12 C11 130.68(19) . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.53(19) . . ?
C14 C13 H13 120.7 . . ?
C2 C14 H14 119.7 . . ?
C13 C14 C2 120.50(19) . . ?
C13 C14 H14 119.7 . . ?
C1 C15 C24 118.48(17) . . ?
C16 C15 C1 121.12(19) . . ?
C16 C15 C24 120.00(17) . . ?
O1 C16 C15 126.06(18) . . ?
O1 C16 C17 115.84(17) . . ?
C15 C16 C17 118.08(19) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.81(19) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.80(18) . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 120.84(19) . . ?
C20 C19 C24 120.3(2) . . ?
C24 C19 C18 118.8(2) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.5(2) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.7(2) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(2) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.8(2) . . ?
C24 C23 H23 119.1 . . ?
C19 C24 C15 119.45(18) . . ?
C19 C24 C23 116.6(2) . . ?
C23 C24 C15 123.96(18) . . ?
Ru1 C25 H25 130.1 . . ?
C26 C25 Ru1 71.66(13) . . ?
C26 C25 H25 119.8 . . ?
C26 C25 C30 120.4(2) . . ?
C30 C25 Ru1 71.05(13) . . ?
C30 C25 H25 119.8 . . ?
Ru1 C26 H26 130.2 . . ?
C25 C26 Ru1 71.09(13) . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.5(2) . . ?
C27 C26 Ru1 70.96(13) . . ?
C27 C26 H26 120.3 . . ?
Ru1 C27 H27 130.2 . . ?
C26 C27 Ru1 70.96(13) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 Ru1 71.66(14) . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27 119.8 . . ?
Ru1 C28 H28 131.0 . . ?
C27 C28 Ru1 71.28(13) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(2) . . ?
C29 C28 Ru1 70.39(14) . . ?
C29 C28 H28 120.0 . . ?
Ru1 C29 H29 129.2 . . ?
C28 C29 Ru1 71.77(14) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 Ru1 71.50(15) . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
Ru1 C30 H30 130.6 . . ?
C25 C30 Ru1 70.86(13) . . ?
C25 C30 H30 120.3 . . ?
C29 C30 Ru1 70.85(14) . . ?
C29 C30 C25 119.5(2) . . ?
C29 C30 H30 120.3 . . ?

_shelx_SHELXL_version_number     2014/7
_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_3[BPh4]
_database_code_depnum_ccdc_archive 'CCDC 1888979'
loop_
_audit_author_name
_audit_author_address
'Annie Castonguay'
;Institut national de la recherche scientifique
Canada
;
_audit_update_record             
;
2019-01-06 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;
_audit_creation_date             2018-09-25
_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            3[BPh4]
_chemical_name_systematic        3[BPh4]
_chemical_formula_moiety         'C24 H20 B, C25 H20 Cl N2 Ru'
_chemical_formula_sum            'C49 H40 B Cl N2 Ru'
_chemical_formula_weight         804.16
_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 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5955 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.2318(7)
_cell_length_b                   13.1222(5)
_cell_length_c                   33.2897(14)
_cell_angle_alpha                90
_cell_angle_beta                 105.192(2)
_cell_angle_gamma                90
_cell_volume                     7685.9(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9256
_cell_measurement_temperature    150
_cell_measurement_theta_max      56.875
_cell_measurement_theta_min      3.657
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.709
_exptl_absorpt_coefficient_mu    2.842
_exptl_absorpt_correction_T_max  0.3708
_exptl_absorpt_correction_T_min  0.1730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1466 before and 0.0883 after correction. The Ratio of minimum to maximum transmission is 0.4666. The λ/2 correction factor is Not present.'
_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    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             3312
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'crystallized from DCM/Methanol'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            51225
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.431
_diffrn_reflns_theta_min         3.656
_diffrn_ambient_temperature      150
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6581
_reflns_number_total             7900
_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 (2013) V8.38A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
'SAINT (2013) V8.38A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.00038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         7900
_refine_ls_number_restraints     480
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0751
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+65.7268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1820
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C7A \\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A
\\sim C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A \\sim C7B \\sim C8B
\\sim C9B \\sim C10B \\sim C11B \\sim C12B \\sim C13B \\sim C14B \\sim C15B
\\sim C16B \\sim C17B \\sim C18B \\sim C19B: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.02
3. Same fragment restrains
{C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A}
sigma for 1-2: 0.02, 1-3: 0.04
as
{C7B, C8B, C9B, C10B, C11B, C12B, C13B, C14B, C15B, C16B, C17B, C18B, C19B}
4. Others
 Sof(C7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(C10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=
 Sof(H12B)=Sof(C13B)=Sof(C14B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16B)=
 Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18B)=Sof(C19B)=Sof(H19C)=Sof(H19D)=1-FVAR(1)
 Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(C10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=
 Sof(H12A)=Sof(C13A)=Sof(C14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(H19B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C19A(H19A,H19B), C19B(H19C,H19D)
5.b Aromatic/amide H refined with riding coordinates:
 C2C(H2C), C3C(H3C), C4C(H4C), C5C(H5C), C6C(H6C), C8C(H8C), C9C(H9C),
 C10C(H10C), C11C(H11C), C12C(H12C), C14C(H14C), C15C(H15C), C16C(H16C),
 C17C(H17C), C18C(H18C), C20C(H20C), C21C(H21C), C22C(H22C), C23C(H23C),
 C24C(H24C), C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C25(H25), C8A(H8A), C11A(H11A), C12A(H12A),
 C15A(H15A), C16A(H16A), C17A(H17A), C18A(H18A), C8B(H8B), C11B(H11B),
 C12B(H12B), C15B(H15B), C16B(H16B), C17B(H17B), C18B(H18B)
5.c Fitted hexagon refined as free rotating group:
 C7A(C8A,C9A,C10A,C11A,C12A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1A B 0.1834(4) 0.0481(5) 0.6575(2) 0.0552(15) Uani 1 1 d . . . . .
C1C C 0.1569(4) -0.0306(4) 0.68998(18) 0.0552(14) Uani 1 1 d . . . . .
C2C C 0.0797(4) -0.0447(5) 0.6863(2) 0.0618(15) Uani 1 1 d . . . . .
H2C H 0.044189 -0.003826 0.666975 0.074 Uiso 1 1 calc R . . . .
C3C C 0.0522(4) -0.1157(5) 0.7097(2) 0.0659(16) Uani 1 1 d . . . . .
H3C H -0.001018 -0.123224 0.705973 0.079 Uiso 1 1 calc R . . . .
C4C C 0.1026(4) -0.1755(5) 0.7385(2) 0.0685(17) Uani 1 1 d . . . . .
H4C H 0.084167 -0.224345 0.754507 0.082 Uiso 1 1 calc R . . . .
C5C C 0.1801(4) -0.1636(5) 0.7438(2) 0.0646(16) Uani 1 1 d . . . . .
H5C H 0.215205 -0.203895 0.763526 0.078 Uiso 1 1 calc R . . . .
C6C C 0.2062(4) -0.0912(4) 0.71959(19) 0.0587(14) Uani 1 1 d . . . . .
H6C H 0.259396 -0.083298 0.723553 0.070 Uiso 1 1 calc R . . . .
C7C C 0.1459(3) 0.0023(4) 0.6103(2) 0.0579(14) Uani 1 1 d . . . . .
C8C C 0.1483(4) -0.1035(5) 0.6043(2) 0.0650(16) Uani 1 1 d . . . . .
H8C H 0.165802 -0.145381 0.628146 0.078 Uiso 1 1 calc R . . . .
C9C C 0.1271(4) -0.1503(5) 0.5659(2) 0.0682(17) Uani 1 1 d . . . . .
H9C H 0.131307 -0.222163 0.563798 0.082 Uiso 1 1 calc R . . . .
C10C C 0.0995(4) -0.0921(6) 0.5307(2) 0.0716(18) Uani 1 1 d . . . . .
H10C H 0.084996 -0.123193 0.503984 0.086 Uiso 1 1 calc R . . . .
C11C C 0.0935(4) 0.0118(6) 0.5348(2) 0.0736(19) Uani 1 1 d . . . . .
H11C H 0.073173 0.052507 0.510925 0.088 Uiso 1 1 calc R . . . .
C12C C 0.1170(4) 0.0578(5) 0.5741(2) 0.0652(16) Uani 1 1 d . . . . .
H12C H 0.113056 0.129683 0.575976 0.078 Uiso 1 1 calc R . . . .
C13C C 0.2760(3) 0.0469(4) 0.66612(19) 0.0535(13) Uani 1 1 d . . . . .
C14C C 0.3226(4) 0.0775(5) 0.7050(2) 0.0609(15) Uani 1 1 d . . . . .
H14C H 0.299057 0.104385 0.724986 0.073 Uiso 1 1 calc R . . . .
C15C C 0.4003(4) 0.0703(5) 0.7153(2) 0.0659(16) Uani 1 1 d . . . . .
H15C H 0.429007 0.089429 0.742407 0.079 Uiso 1 1 calc R . . . .
C16C C 0.4370(4) 0.0355(5) 0.6867(2) 0.0681(17) Uani 1 1 d . . . . .
H16C H 0.490898 0.030554 0.693873 0.082 Uiso 1 1 calc R . . . .
C17C C 0.3947(4) 0.0079(5) 0.6475(2) 0.0651(16) Uani 1 1 d . . . . .
H17C H 0.419506 -0.014996 0.627422 0.078 Uiso 1 1 calc R . . . .
C18C C 0.3159(4) 0.0136(4) 0.6373(2) 0.0597(15) Uani 1 1 d . . . . .
H18C H 0.287898 -0.005574 0.610089 0.072 Uiso 1 1 calc R . . . .
C19C C 0.1581(3) 0.1659(4) 0.66353(19) 0.0564(14) Uani 1 1 d . . . . .
C20C C 0.1206(4) 0.1974(5) 0.6934(2) 0.0619(15) Uani 1 1 d . . . . .
H20C H 0.105732 0.146821 0.710128 0.074 Uiso 1 1 calc R . . . .
C21C C 0.1043(4) 0.2983(5) 0.6997(2) 0.0689(17) Uani 1 1 d . . . . .
H21C H 0.079821 0.315648 0.720687 0.083 Uiso 1 1 calc R . . . .
C22C C 0.1236(4) 0.3742(5) 0.6753(2) 0.0704(18) Uani 1 1 d . . . . .
H22C H 0.111482 0.443424 0.678798 0.084 Uiso 1 1 calc R . . . .
C23C C 0.1608(4) 0.3471(5) 0.6459(2) 0.0675(17) Uani 1 1 d . . . . .
H23C H 0.175090 0.398213 0.629209 0.081 Uiso 1 1 calc R . . . .
C24C C 0.1775(4) 0.2459(5) 0.6403(2) 0.0615(15) Uani 1 1 d . . . . .
H24C H 0.203472 0.229895 0.619816 0.074 Uiso 1 1 calc R . . . .
Ru1 Ru 0.33352(3) 0.60337(3) 0.64323(2) 0.05443(18) Uani 1 1 d . . . . .
Cl1 Cl 0.22185(10) 0.56978(12) 0.58873(5) 0.0682(4) Uani 1 1 d . . . . .
N1 N 0.3688(3) 0.4591(3) 0.62936(15) 0.0534(11) Uani 1 1 d . . . . .
N2 N 0.3887(3) 0.6321(4) 0.59668(16) 0.0563(12) Uani 1 1 d . . . . .
C1 C 0.3508(4) 0.3709(5) 0.64450(19) 0.0588(15) Uani 1 1 d . . . . .
H1 H 0.320205 0.371946 0.663618 0.071 Uiso 1 1 calc R . . . .
C2 C 0.3754(4) 0.2780(5) 0.6332(2) 0.0657(16) Uani 1 1 d . . . . .
H2 H 0.362794 0.216652 0.644946 0.079 Uiso 1 1 calc R . . . .
C3 C 0.4180(4) 0.2752(5) 0.6050(2) 0.0717(18) Uani 1 1 d . . . . .
H3 H 0.434141 0.211905 0.596364 0.086 Uiso 1 1 calc R . . . .
C4 C 0.4376(4) 0.3672(5) 0.5890(2) 0.0668(16) Uani 1 1 d . . . . .
H4 H 0.468698 0.367512 0.570163 0.080 Uiso 1 1 calc R . . . .
C5 C 0.4110(4) 0.4571(4) 0.60125(19) 0.0567(14) Uani 1 1 d . . . . .
C6 C 0.4213(4) 0.5568(5) 0.5849(2) 0.0602(15) Uani 1 1 d . . . . .
H6 H 0.451549 0.565552 0.565872 0.072 Uiso 1 1 calc R . . . .
C20 C 0.2619(4) 0.6865(5) 0.6765(2) 0.0676(17) Uani 1 1 d . . . . .
H20 H 0.209291 0.702687 0.668112 0.081 Uiso 1 1 calc R . . . .
C21 C 0.3146(4) 0.7545(4) 0.6678(2) 0.0670(17) Uani 1 1 d . . . . .
H21 H 0.298074 0.816833 0.653857 0.080 Uiso 1 1 calc R . . . .
C22 C 0.3922(5) 0.7301(5) 0.6798(2) 0.0702(18) Uani 1 1 d . . . . .
H22 H 0.427696 0.775949 0.673221 0.084 Uiso 1 1 calc R . . . .
C23 C 0.4191(4) 0.6387(5) 0.7015(2) 0.0675(17) Uani 1 1 d . . . . .
H23 H 0.471831 0.623291 0.710286 0.081 Uiso 1 1 calc R . . . .
C24 C 0.3633(4) 0.5706(5) 0.70971(19) 0.0663(17) Uani 1 1 d . . . . .
H24 H 0.379316 0.508175 0.723705 0.080 Uiso 1 1 calc R . . . .
C25 C 0.2855(4) 0.5941(5) 0.6975(2) 0.0633(16) Uani 1 1 d . . . . .
H25 H 0.249303 0.548358 0.703373 0.076 Uiso 1 1 calc R . . . .
C7A C 0.3859(7) 0.7297(8) 0.5777(6) 0.051(3) Uani 0.599(8) 1 d D U P A 1
C8A C 0.4528(5) 0.7844(9) 0.5818(5) 0.057(3) Uani 0.599(8) 1 d DG U P A 1
H8A H 0.500008 0.756010 0.596763 0.068 Uiso 0.599(8) 1 calc R . P A 1
C9A C 0.4506(4) 0.8805(7) 0.5640(3) 0.051(2) Uani 0.599(8) 1 d DG U P A 1
C10A C 0.3816(5) 0.9220(5) 0.5421(3) 0.054(2) Uani 0.599(8) 1 d DG U P A 1
C11A C 0.3147(4) 0.8674(7) 0.5380(3) 0.058(3) Uani 0.599(8) 1 d DG U P A 1
H11A H 0.267502 0.895713 0.523020 0.070 Uiso 0.599(8) 1 calc R . P A 1
C12A C 0.3169(6) 0.7712(8) 0.5558(5) 0.058(3) Uani 0.599(8) 1 d DG U P A 1
H12A H 0.271186 0.733829 0.552962 0.069 Uiso 0.599(8) 1 calc R . P A 1
C13A C 0.3927(12) 1.0254(12) 0.5283(10) 0.057(3) Uani 0.599(8) 1 d D U P A 1
C14A C 0.4716(7) 1.0453(8) 0.5410(3) 0.058(2) Uani 0.599(8) 1 d D U P A 1
C15A C 0.4996(7) 1.1372(8) 0.5302(4) 0.065(3) Uani 0.599(8) 1 d D U P A 1
H15A H 0.552469 1.151252 0.539147 0.078 Uiso 0.599(8) 1 calc R . P A 1
C16A C 0.4534(10) 1.2041(14) 0.5077(8) 0.067(3) Uani 0.599(8) 1 d D U P A 1
H16A H 0.473898 1.266321 0.500876 0.081 Uiso 0.599(8) 1 calc R . P A 1
C17A C 0.3767(9) 1.1880(14) 0.4936(8) 0.067(4) Uani 0.599(8) 1 d D U P A 1
H17A H 0.345192 1.238480 0.477237 0.081 Uiso 0.599(8) 1 calc R . P A 1
C18A C 0.3435(7) 1.0937(9) 0.5037(4) 0.062(2) Uani 0.599(8) 1 d D U P A 1
H18A H 0.290643 1.079968 0.493895 0.075 Uiso 0.599(8) 1 calc R . P A 1
C19A C 0.5150(6) 0.9585(7) 0.5664(3) 0.058(2) Uani 0.599(8) 1 d D U P A 1
H19A H 0.538857 0.979458 0.595455 0.069 Uiso 0.599(8) 1 calc R . P A 1
H19B H 0.554552 0.931304 0.553814 0.069 Uiso 0.599(8) 1 calc R . P A 1
C7B C 0.4030(13) 0.7347(17) 0.5814(11) 0.051(4) Uani 0.401(8) 1 d D U P A 2
C8B C 0.3359(12) 0.7860(15) 0.5620(9) 0.058(4) Uani 0.401(8) 1 d D U P A 2
H8B H 0.287129 0.758809 0.561024 0.070 Uiso 0.401(8) 1 calc R . P A 2
C9B C 0.3452(9) 0.8800(13) 0.5442(7) 0.061(4) Uani 0.401(8) 1 d D U P A 2
C10B C 0.4161(8) 0.9214(11) 0.5489(6) 0.058(3) Uani 0.401(8) 1 d D U P A 2
C11B C 0.4835(9) 0.8748(13) 0.5704(5) 0.050(3) Uani 0.401(8) 1 d D U P A 2
H11B H 0.531653 0.906577 0.574356 0.060 Uiso 0.401(8) 1 calc R . P A 2
C12B C 0.4746(12) 0.7746(16) 0.5863(9) 0.053(4) Uani 0.401(8) 1 d D U P A 2
H12B H 0.518077 0.736239 0.600172 0.063 Uiso 0.401(8) 1 calc R . P A 2
C13B C 0.4088(16) 1.0222(19) 0.5287(16) 0.060(4) Uani 0.401(8) 1 d D U P A 2
C14B C 0.3311(9) 1.0435(11) 0.5150(5) 0.064(3) Uani 0.401(8) 1 d D U P A 2
C15B C 0.3051(11) 1.1341(12) 0.4939(6) 0.076(4) Uani 0.401(8) 1 d D U P A 2
H15B H 0.252350 1.145070 0.482099 0.092 Uiso 0.401(8) 1 calc R . P A 2
C16B C 0.3547(14) 1.203(2) 0.4909(12) 0.069(5) Uani 0.401(8) 1 d D U P A 2
H16B H 0.336816 1.265670 0.477505 0.083 Uiso 0.401(8) 1 calc R . P A 2
C17B C 0.4314(14) 1.190(2) 0.5061(12) 0.070(5) Uani 0.401(8) 1 d D U P A 2
H17B H 0.465080 1.242083 0.502551 0.084 Uiso 0.401(8) 1 calc R . P A 2
C18B C 0.4622(10) 1.0959(13) 0.5279(6) 0.067(3) Uani 0.401(8) 1 d D U P A 2
H18B H 0.514881 1.086540 0.540437 0.080 Uiso 0.401(8) 1 calc R . P A 2
C19B C 0.2827(8) 0.9536(10) 0.5205(5) 0.064(3) Uani 0.401(8) 1 d D U P A 2
H19C H 0.253979 0.924903 0.493472 0.076 Uiso 0.401(8) 1 calc R . P A 2
H19D H 0.246972 0.971785 0.537235 0.076 Uiso 0.401(8) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1A C1C 1.657(9) . ?
B1A C7C 1.653(10) . ?
B1A C13C 1.636(9) . ?
B1A C19C 1.640(9) . ?
C1C C2C 1.393(9) . ?
C1C C6C 1.396(8) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.389(9) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.384(10) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.386(10) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.406(9) . ?
C6C H6C 0.9500 . ?
C7C C8C 1.405(8) . ?
C7C C12C 1.389(9) . ?
C8C H8C 0.9500 . ?
C8C C9C 1.377(9) . ?
C9C H9C 0.9500 . ?
C9C C10C 1.380(9) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.378(10) . ?
C11C H11C 0.9500 . ?
C11C C12C 1.400(9) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.407(9) . ?
C13C C18C 1.417(8) . ?
C14C H14C 0.9500 . ?
C14C C15C 1.371(9) . ?
C15C H15C 0.9500 . ?
C15C C16C 1.379(9) . ?
C16C H16C 0.9500 . ?
C16C C17C 1.378(10) . ?
C17C H17C 0.9500 . ?
C17C C18C 1.388(9) . ?
C18C H18C 0.9500 . ?
C19C C20C 1.409(9) . ?
C19C C24C 1.403(8) . ?
C20C H20C 0.9500 . ?
C20C C21C 1.386(9) . ?
C21C H21C 0.9500 . ?
C21C C22C 1.388(10) . ?
C22C H22C 0.9500 . ?
C22C C23C 1.374(10) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.386(9) . ?
C24C H24C 0.9500 . ?
Ru1 Cl1 2.3864(17) . ?
Ru1 N1 2.089(5) . ?
Ru1 N2 2.091(5) . ?
Ru1 C20 2.209(6) . ?
Ru1 C21 2.206(6) . ?
Ru1 C22 2.170(6) . ?
Ru1 C23 2.198(7) . ?
Ru1 C24 2.179(6) . ?
Ru1 C25 2.208(6) . ?
N1 C1 1.337(7) . ?
N1 C5 1.360(8) . ?
N2 C6 1.267(8) . ?
N2 C7A 1.423(8) . ?
N2 C7B 1.486(18) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.366(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(8) . ?
C5 C6 1.448(8) . ?
C6 H6 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.397(9) . ?
C20 C25 1.409(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.402(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.421(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.432(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.403(10) . ?
C25 H25 0.9500 . ?
C7A C8A 1.3900 . ?
C7A C12A 1.3900 . ?
C8A H8A 0.9500 . ?
C8A C9A 1.3900 . ?
C9A C10A 1.3900 . ?
C9A C19A 1.543(11) . ?
C10A C11A 1.3900 . ?
C10A C13A 1.464(10) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.41(3) . ?
C13A C18A 1.38(2) . ?
C14A C15A 1.394(13) . ?
C14A C19A 1.512(14) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.31(2) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.370(16) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.46(2) . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C7B C8B 1.398(15) . ?
C7B C12B 1.376(16) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.399(15) . ?
C9B C10B 1.373(15) . ?
C9B C19B 1.543(16) . ?
C10B C11B 1.390(14) . ?
C10B C13B 1.475(14) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.443(15) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.40(3) . ?
C13B C18B 1.38(2) . ?
C14B C15B 1.397(17) . ?
C14B C19B 1.514(17) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.30(3) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.367(19) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.46(3) . ?
C18B H18B 0.9500 . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7C B1A C1C 105.9(5) . . ?
C13C B1A C1C 110.1(5) . . ?
C13C B1A C7C 108.4(5) . . ?
C13C B1A C19C 107.4(5) . . ?
C19C B1A C1C 111.5(5) . . ?
C19C B1A C7C 113.5(5) . . ?
C2C C1C B1A 119.2(5) . . ?
C2C C1C C6C 115.8(6) . . ?
C6C C1C B1A 124.9(6) . . ?
C1C C2C H2C 118.5 . . ?
C3C C2C C1C 123.0(6) . . ?
C3C C2C H2C 118.5 . . ?
C2C C3C H3C 120.1 . . ?
C4C C3C C2C 119.8(7) . . ?
C4C C3C H3C 120.1 . . ?
C3C C4C H4C 120.2 . . ?
C3C C4C C5C 119.6(6) . . ?
C5C C4C H4C 120.2 . . ?
C4C C5C H5C 120.3 . . ?
C4C C5C C6C 119.4(6) . . ?
C6C C5C H5C 120.3 . . ?
C1C C6C C5C 122.5(6) . . ?
C1C C6C H6C 118.8 . . ?
C5C C6C H6C 118.8 . . ?
C8C C7C B1A 118.3(5) . . ?
C12C C7C B1A 127.1(6) . . ?
C12C C7C C8C 114.3(6) . . ?
C7C C8C H8C 117.9 . . ?
C9C C8C C7C 124.2(6) . . ?
C9C C8C H8C 117.9 . . ?
C8C C9C H9C 120.2 . . ?
C8C C9C C10C 119.5(6) . . ?
C10C C9C H9C 120.2 . . ?
C9C C10C H10C 120.6 . . ?
C11C C10C C9C 118.9(7) . . ?
C11C C10C H10C 120.6 . . ?
C10C C11C H11C 119.8 . . ?
C10C C11C C12C 120.5(7) . . ?
C12C C11C H11C 119.8 . . ?
C7C C12C C11C 122.6(6) . . ?
C7C C12C H12C 118.7 . . ?
C11C C12C H12C 118.7 . . ?
C14C C13C B1A 120.3(5) . . ?
C14C C13C C18C 114.6(6) . . ?
C18C C13C B1A 125.0(6) . . ?
C13C C14C H14C 118.4 . . ?
C15C C14C C13C 123.1(6) . . ?
C15C C14C H14C 118.4 . . ?
C14C C15C H15C 119.8 . . ?
C14C C15C C16C 120.4(6) . . ?
C16C C15C H15C 119.8 . . ?
C15C C16C H16C 120.4 . . ?
C17C C16C C15C 119.2(6) . . ?
C17C C16C H16C 120.4 . . ?
C16C C17C H17C 119.8 . . ?
C16C C17C C18C 120.4(6) . . ?
C18C C17C H17C 119.8 . . ?
C13C C18C H18C 118.9 . . ?
C17C C18C C13C 122.2(6) . . ?
C17C C18C H18C 118.9 . . ?
C20C C19C B1A 124.6(5) . . ?
C24C C19C B1A 121.1(5) . . ?
C24C C19C C20C 114.1(6) . . ?
C19C C20C H20C 118.3 . . ?
C21C C20C C19C 123.4(6) . . ?
C21C C20C H20C 118.3 . . ?
C20C C21C H21C 120.0 . . ?
C20C C21C C22C 120.0(7) . . ?
C22C C21C H21C 120.0 . . ?
C21C C22C H22C 120.7 . . ?
C23C C22C C21C 118.7(6) . . ?
C23C C22C H22C 120.7 . . ?
C22C C23C H23C 119.7 . . ?
C22C C23C C24C 120.7(6) . . ?
C24C C23C H23C 119.7 . . ?
C19C C24C H24C 118.4 . . ?
C23C C24C C19C 123.2(6) . . ?
C23C C24C H24C 118.4 . . ?
N1 Ru1 Cl1 85.13(14) . . ?
N1 Ru1 N2 76.37(19) . . ?
N1 Ru1 C20 144.5(2) . . ?
N1 Ru1 C21 169.5(2) . . ?
N1 Ru1 C22 133.1(3) . . ?
N1 Ru1 C23 101.4(2) . . ?
N1 Ru1 C24 92.1(2) . . ?
N1 Ru1 C25 110.0(2) . . ?
N2 Ru1 Cl1 87.15(15) . . ?
N2 Ru1 C20 138.1(2) . . ?
N2 Ru1 C21 105.3(2) . . ?
N2 Ru1 C22 90.9(2) . . ?
N2 Ru1 C23 104.4(2) . . ?
N2 Ru1 C24 138.4(2) . . ?
N2 Ru1 C25 170.8(2) . . ?
C20 Ru1 Cl1 88.5(2) . . ?
C21 Ru1 Cl1 105.2(2) . . ?
C21 Ru1 C20 36.9(2) . . ?
C21 Ru1 C25 67.2(2) . . ?
C22 Ru1 Cl1 139.9(2) . . ?
C22 Ru1 C20 67.0(3) . . ?
C22 Ru1 C21 37.4(3) . . ?
C22 Ru1 C23 38.0(3) . . ?
C22 Ru1 C24 68.1(3) . . ?
C22 Ru1 C25 80.0(3) . . ?
C23 Ru1 Cl1 167.7(2) . . ?
C23 Ru1 C20 80.2(3) . . ?
C23 Ru1 C21 68.1(3) . . ?
C23 Ru1 C25 68.3(3) . . ?
C24 Ru1 Cl1 132.2(2) . . ?
C24 Ru1 C20 67.1(3) . . ?
C24 Ru1 C21 79.8(3) . . ?
C24 Ru1 C23 38.2(3) . . ?
C24 Ru1 C25 37.3(3) . . ?
C25 Ru1 Cl1 99.8(2) . . ?
C25 Ru1 C20 37.2(2) . . ?
C1 N1 Ru1 125.5(4) . . ?
C1 N1 C5 118.8(5) . . ?
C5 N1 Ru1 115.6(4) . . ?
C6 N2 Ru1 116.4(4) . . ?
C6 N2 C7A 121.9(10) . . ?
C6 N2 C7B 117.5(15) . . ?
C7A N2 Ru1 121.6(9) . . ?
C7B N2 Ru1 125.4(15) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(6) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(6) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.9(6) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(6) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.8(6) . . ?
N1 C5 C6 113.2(5) . . ?
C4 C5 C6 125.0(6) . . ?
N2 C6 C5 118.1(6) . . ?
N2 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
Ru1 C20 H20 130.3 . . ?
C21 C20 Ru1 71.5(3) . . ?
C21 C20 H20 119.5 . . ?
C21 C20 C25 121.0(7) . . ?
C25 C20 Ru1 71.4(3) . . ?
C25 C20 H20 119.5 . . ?
Ru1 C21 H21 130.8 . . ?
C20 C21 Ru1 71.7(3) . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.5(6) . . ?
C22 C21 Ru1 69.9(4) . . ?
C22 C21 H21 120.2 . . ?
Ru1 C22 H22 128.4 . . ?
C21 C22 Ru1 72.7(4) . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.7(6) . . ?
C23 C22 Ru1 72.1(4) . . ?
C23 C22 H22 119.1 . . ?
Ru1 C23 H23 130.8 . . ?
C22 C23 Ru1 70.0(4) . . ?
C22 C23 H23 121.4 . . ?
C22 C23 C24 117.1(7) . . ?
C24 C23 Ru1 70.2(4) . . ?
C24 C23 H23 121.4 . . ?
Ru1 C24 H24 129.1 . . ?
C23 C24 Ru1 71.6(4) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 Ru1 72.5(4) . . ?
C25 C24 C23 121.5(6) . . ?
C25 C24 H24 119.2 . . ?
Ru1 C25 H25 130.4 . . ?
C20 C25 Ru1 71.4(4) . . ?
C20 C25 H25 120.4 . . ?
C24 C25 Ru1 70.2(4) . . ?
C24 C25 C20 119.2(6) . . ?
C24 C25 H25 120.4 . . ?
C8A C7A N2 119.5(8) . . ?
C8A C7A C12A 120.0 . . ?
C12A C7A N2 120.5(8) . . ?
C7A C8A H8A 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C8A C9A C19A 130.0(7) . . ?
C10A C9A C19A 109.9(7) . . ?
C9A C10A C13A 110.3(10) . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A C13A 129.6(10) . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C7A C12A H12A 120.0 . . ?
C11A C12A C7A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C14A C13A C10A 106.9(12) . . ?
C18A C13A C10A 131.9(18) . . ?
C18A C13A C14A 120.9(11) . . ?
C13A C14A C19A 111.8(9) . . ?
C15A C14A C13A 119.7(11) . . ?
C15A C14A C19A 128.5(10) . . ?
C14A C15A H15A 119.8 . . ?
C16A C15A C14A 120.3(12) . . ?
C16A C15A H15A 119.8 . . ?
C15A C16A H16A 118.7 . . ?
C15A C16A C17A 122.6(17) . . ?
C17A C16A H16A 118.7 . . ?
C16A C17A H17A 120.0 . . ?
C16A C17A C18A 120.1(16) . . ?
C18A C17A H17A 120.0 . . ?
C13A C18A C17A 116.4(13) . . ?
C13A C18A H18A 121.8 . . ?
C17A C18A H18A 121.8 . . ?
C9A C19A H19A 111.6 . . ?
C9A C19A H19B 111.6 . . ?
C14A C19A C9A 101.0(8) . . ?
C14A C19A H19A 111.6 . . ?
C14A C19A H19B 111.6 . . ?
H19A C19A H19B 109.4 . . ?
C8B C7B N2 112.5(16) . . ?
C12B C7B N2 123.4(15) . . ?
C12B C7B C8B 124.1(14) . . ?
C7B C8B H8B 122.2 . . ?
C7B C8B C9B 115.5(14) . . ?
C9B C8B H8B 122.2 . . ?
C8B C9B C19B 127.8(14) . . ?
C10B C9B C8B 121.1(13) . . ?
C10B C9B C19B 111.0(12) . . ?
C9B C10B C11B 124.3(12) . . ?
C9B C10B C13B 109.4(15) . . ?
C11B C10B C13B 126.3(16) . . ?
C10B C11B H11B 122.5 . . ?
C10B C11B C12B 114.9(13) . . ?
C12B C11B H11B 122.5 . . ?
C7B C12B C11B 119.8(15) . . ?
C7B C12B H12B 120.1 . . ?
C11B C12B H12B 120.1 . . ?
C14B C13B C10B 107.0(16) . . ?
C18B C13B C10B 131(2) . . ?
C18B C13B C14B 120.9(15) . . ?
C13B C14B C19B 112.1(12) . . ?
C15B C14B C13B 121.0(14) . . ?
C15B C14B C19B 126.3(14) . . ?
C14B C15B H15B 120.7 . . ?
C16B C15B C14B 118.6(18) . . ?
C16B C15B H15B 120.7 . . ?
C15B C16B H16B 118.5 . . ?
C15B C16B C17B 123(2) . . ?
C17B C16B H16B 118.5 . . ?
C16B C17B H17B 119.5 . . ?
C16B C17B C18B 121(2) . . ?
C18B C17B H17B 119.5 . . ?
C13B C18B C17B 114.7(18) . . ?
C13B C18B H18B 122.6 . . ?
C17B C18B H18B 122.6 . . ?
C9B C19B H19C 111.8 . . ?
C9B C19B H19D 111.8 . . ?
C14B C19B C9B 100.0(11) . . ?
C14B C19B H19C 111.8 . . ?
C14B C19B H19D 111.8 . . ?
H19C C19B H19D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1A C1C C2C C3C 174.1(6) . . . . ?
B1A C1C C6C C5C -174.0(6) . . . . ?
B1A C7C C8C C9C -172.3(6) . . . . ?
B1A C7C C12C C11C 173.2(7) . . . . ?
B1A C13C C14C C15C 174.5(6) . . . . ?
B1A C13C C18C C17C -175.6(6) . . . . ?
B1A C19C C20C C21C 175.6(6) . . . . ?
B1A C19C C24C C23C -176.6(6) . . . . ?
C1C B1A C7C C8C -42.3(7) . . . . ?
C1C B1A C7C C12C 143.8(6) . . . . ?
C1C B1A C13C C14C -61.5(7) . . . . ?
C1C B1A C13C C18C 116.4(6) . . . . ?
C1C B1A C19C C20C 1.9(8) . . . . ?
C1C B1A C19C C24C 177.4(6) . . . . ?
C1C C2C C3C C4C 0.7(10) . . . . ?
C2C C1C C6C C5C 1.2(9) . . . . ?
C2C C3C C4C C5C 0.2(10) . . . . ?
C3C C4C C5C C6C -0.4(10) . . . . ?
C4C C5C C6C C1C -0.4(9) . . . . ?
C6C C1C C2C C3C -1.4(9) . . . . ?
C7C B1A C1C C2C -59.8(7) . . . . ?
C7C B1A C1C C6C 115.3(6) . . . . ?
C7C B1A C13C C14C -176.9(5) . . . . ?
C7C B1A C13C C18C 1.1(8) . . . . ?
C7C B1A C19C C20C 121.5(7) . . . . ?
C7C B1A C19C C24C -63.1(8) . . . . ?
C7C C8C C9C C10C -1.7(11) . . . . ?
C8C C7C C12C C11C -0.9(10) . . . . ?
C8C C9C C10C C11C -0.5(11) . . . . ?
C9C C10C C11C C12C 1.9(12) . . . . ?
C10C C11C C12C C7C -1.2(12) . . . . ?
C12C C7C C8C C9C 2.3(10) . . . . ?
C13C B1A C1C C2C -176.8(5) . . . . ?
C13C B1A C1C C6C -1.7(8) . . . . ?
C13C B1A C7C C8C 75.8(7) . . . . ?
C13C B1A C7C C12C -98.1(7) . . . . ?
C13C B1A C19C C20C -118.8(6) . . . . ?
C13C B1A C19C C24C 56.7(7) . . . . ?
C13C C14C C15C C16C 2.6(10) . . . . ?
C14C C13C C18C C17C 2.5(9) . . . . ?
C14C C15C C16C C17C 0.0(11) . . . . ?
C15C C16C C17C C18C -1.1(10) . . . . ?
C16C C17C C18C C13C -0.2(10) . . . . ?
C18C C13C C14C C15C -3.7(9) . . . . ?
C19C B1A C1C C2C 64.1(7) . . . . ?
C19C B1A C1C C6C -120.8(6) . . . . ?
C19C B1A C7C C8C -165.0(6) . . . . ?
C19C B1A C7C C12C 21.1(9) . . . . ?
C19C B1A C13C C14C 60.1(7) . . . . ?
C19C B1A C13C C18C -122.0(6) . . . . ?
C19C C20C C21C C22C 1.4(11) . . . . ?
C20C C19C C24C C23C -0.7(9) . . . . ?
C20C C21C C22C C23C -1.7(11) . . . . ?
C21C C22C C23C C24C 0.9(11) . . . . ?
C22C C23C C24C C19C 0.3(11) . . . . ?
C24C C19C C20C C21C -0.2(10) . . . . ?
Ru1 N1 C1 C2 178.9(5) . . . . ?
Ru1 N1 C5 C4 -179.6(5) . . . . ?
Ru1 N1 C5 C6 -2.2(7) . . . . ?
Ru1 N2 C6 C5 6.2(8) . . . . ?
Ru1 N2 C7A C8A 117.5(8) . . . . ?
Ru1 N2 C7A C12A -61.4(13) . . . . ?
Ru1 N2 C7B C8B -64(2) . . . . ?
Ru1 N2 C7B C12B 115(2) . . . . ?
Ru1 C20 C21 C22 -52.9(6) . . . . ?
Ru1 C20 C25 C24 53.4(5) . . . . ?
Ru1 C21 C22 C23 -55.2(6) . . . . ?
Ru1 C22 C23 C24 -53.7(5) . . . . ?
Ru1 C23 C24 C25 -54.8(5) . . . . ?
Ru1 C24 C25 C20 -54.0(5) . . . . ?
N1 C1 C2 C3 -1.5(10) . . . . ?
N1 C5 C6 N2 -2.6(9) . . . . ?
N2 C7A C8A C9A -178.8(17) . . . . ?
N2 C7A C12A C11A 178.8(17) . . . . ?
N2 C7B C8B C9B -176(3) . . . . ?
N2 C7B C12B C11B 180(3) . . . . ?
C1 N1 C5 C4 -2.0(9) . . . . ?
C1 N1 C5 C6 175.4(5) . . . . ?
C1 C2 C3 C4 1.8(11) . . . . ?
C2 C3 C4 C5 -2.2(11) . . . . ?
C3 C4 C5 N1 2.4(10) . . . . ?
C3 C4 C5 C6 -174.7(7) . . . . ?
C4 C5 C6 N2 174.7(6) . . . . ?
C5 N1 C1 C2 1.6(9) . . . . ?
C6 N2 C7A C8A -66.2(13) . . . . ?
C6 N2 C7A C12A 114.9(10) . . . . ?
C6 N2 C7B C8B 126.0(17) . . . . ?
C6 N2 C7B C12B -55(3) . . . . ?
C20 C21 C22 Ru1 53.7(6) . . . . ?
C20 C21 C22 C23 -1.5(10) . . . . ?
C21 C20 C25 Ru1 -53.6(6) . . . . ?
C21 C20 C25 C24 -0.1(9) . . . . ?
C21 C22 C23 Ru1 55.5(6) . . . . ?
C21 C22 C23 C24 1.7(9) . . . . ?
C22 C23 C24 Ru1 53.6(5) . . . . ?
C22 C23 C24 C25 -1.2(9) . . . . ?
C23 C24 C25 Ru1 54.5(5) . . . . ?
C23 C24 C25 C20 0.5(9) . . . . ?
C25 C20 C21 Ru1 53.5(6) . . . . ?
C25 C20 C21 C22 0.6(10) . . . . ?
C7A N2 C6 C5 -170.3(8) . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C7A C8A C9A C19A 175.6(11) . . . . ?
C8A C7A C12A C11A 0.0 . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C8A C9A C10A C13A 176.9(16) . . . . ?
C8A C9A C19A C14A -178.6(9) . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C9A C10A C13A C14A 2(2) . . . . ?
C9A C10A C13A C18A 175(3) . . . . ?
C10A C9A C19A C14A -2.6(10) . . . . ?
C10A C11A C12A C7A 0.0 . . . . ?
C10A C13A C14A C15A 176.8(13) . . . . ?
C10A C13A C14A C19A -4(3) . . . . ?
C10A C13A C18A C17A -175(3) . . . . ?
C11A C10A C13A C14A 178.7(11) . . . . ?
C11A C10A C13A C18A -8(4) . . . . ?
C12A C7A C8A C9A 0.0 . . . . ?
C13A C10A C11A C12A -176(2) . . . . ?
C13A C14A C15A C16A -1(2) . . . . ?
C13A C14A C19A C9A 4.1(18) . . . . ?
C14A C13A C18A C17A -3(3) . . . . ?
C14A C15A C16A C17A 0(3) . . . . ?
C15A C14A C19A C9A -176.8(11) . . . . ?
C15A C16A C17A C18A 0(3) . . . . ?
C16A C17A C18A C13A 1(3) . . . . ?
C18A C13A C14A C15A 3(3) . . . . ?
C18A C13A C14A C19A -178(2) . . . . ?
C19A C9A C10A C11A -176.5(9) . . . . ?
C19A C9A C10A C13A 0.4(16) . . . . ?
C19A C14A C15A C16A 179.7(16) . . . . ?
C7B N2 C6 C5 176.9(13) . . . . ?
C7B C8B C9B C10B -5(3) . . . . ?
C7B C8B C9B C19B 179(2) . . . . ?
C8B C7B C12B C11B -1(3) . . . . ?
C8B C9B C10B C11B 1(3) . . . . ?
C8B C9B C10B C13B -177(3) . . . . ?
C8B C9B C19B C14B 173(2) . . . . ?
C9B C10B C11B C12B 3(3) . . . . ?
C9B C10B C13B C14B 5(4) . . . . ?
C9B C10B C13B C18B 174(4) . . . . ?
C10B C9B C19B C14B -3(2) . . . . ?
C10B C11B C12B C7B -3(2) . . . . ?
C10B C13B C14B C15B -179(2) . . . . ?
C10B C13B C14B C19B -7(4) . . . . ?
C10B C13B C18B C17B -176(4) . . . . ?
C11B C10B C13B C14B -173(2) . . . . ?
C11B C10B C13B C18B -5(7) . . . . ?
C12B C7B C8B C9B 5(3) . . . . ?
C13B C10B C11B C12B -179(3) . . . . ?
C13B C14B C15B C16B -7(4) . . . . ?
C13B C14B C19B C9B 6(3) . . . . ?
C14B C13B C18B C17B -9(6) . . . . ?
C14B C15B C16B C17B 2(5) . . . . ?
C15B C14B C19B C9B 177.8(18) . . . . ?
C15B C16B C17B C18B -1(6) . . . . ?
C16B C17B C18B C13B 5(5) . . . . ?
C18B C13B C14B C15B 10(6) . . . . ?
C18B C13B C14B C19B -177(3) . . . . ?
C19B C9B C10B C11B 177.3(18) . . . . ?
C19B C9B C10B C13B -1(3) . . . . ?
C19B C14B C15B C16B -178(2) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted on a cryoloop'
_olex2_submission_special_instructions 'No special instructions were received'
