# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Complex-1
_database_code_depnum_ccdc_archive 'CCDC 1507225'
_audit_update_record             
;
2016-09-29 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H34 Cl2 N6 Ru'
_chemical_formula_weight         626.58

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

loop_
_symmetry_equiv_pos_as_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                   14.396(3)
_cell_length_b                   11.675(3)
_cell_length_c                   18.230(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.062(5)
_cell_angle_gamma                90.00
_cell_volume                     2839.7(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    6176
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      22.18

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1364
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6326
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(SADABS, Sheldrick, Bruker, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49599
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         28.21
_reflns_number_total             6916
_reflns_number_gt                4834
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHEXTL'
_computing_structure_refinement  'Bruker SHEXTL'
_computing_molecular_graphics    'Bruker SHEXTL'
_computing_publication_material  'Bruker SHEXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0375P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6916
_refine_ls_number_parameters     341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.688819(16) 0.029270(18) 0.827867(13) 0.03008(8) Uani 1 1 d . . .
Cl1 Cl 0.80050(5) 0.18884(6) 0.84370(5) 0.04257(18) Uani 1 1 d . . .
Cl2 Cl 0.82249(6) 0.09610(8) 0.13611(5) 0.0583(2) Uani 1 1 d . . .
N1 N 0.63769(17) 0.06879(18) 0.70366(13) 0.0330(5) Uani 1 1 d . . .
N2 N 0.54477(17) 0.11346(18) 0.65801(13) 0.0335(5) Uani 1 1 d . . .
N3 N 0.58547(15) 0.15583(18) 0.82868(13) 0.0302(5) Uani 1 1 d . . .
N4 N 0.47116(16) 0.29108(18) 0.77979(14) 0.0373(6) Uani 1 1 d . . .
H4 H 0.4215 0.3277 0.7463 0.045 Uiso 1 1 calc R . .
N5 N 0.40997(17) 0.0270(2) 0.68563(14) 0.0389(6) Uani 1 1 d . . .
N6 N 0.4286(2) -0.0668(2) 0.64816(16) 0.0540(7) Uani 1 1 d . . .
C1 C 0.46681(19) 0.1337(2) 0.68800(16) 0.0333(6) Uani 1 1 d . . .
H1 H 0.4197 0.1878 0.6516 0.040 Uiso 1 1 calc R . .
C2 C 0.5354(2) 0.1270(2) 0.58144(17) 0.0402(7) Uani 1 1 d . . .
C3 C 0.6249(2) 0.0949(3) 0.57855(18) 0.0471(8) Uani 1 1 d . . .
H3 H 0.6418 0.0960 0.5341 0.056 Uiso 1 1 calc R . .
C4 C 0.6864(2) 0.0601(2) 0.65409(18) 0.0396(7) Uani 1 1 d . . .
C5 C 0.4405(2) 0.1681(3) 0.51899(18) 0.0561(9) Uani 1 1 d . . .
H5A H 0.3868 0.1171 0.5157 0.084 Uiso 1 1 calc R . .
H5B H 0.4482 0.1702 0.4689 0.084 Uiso 1 1 calc R . .
H5C H 0.4253 0.2437 0.5322 0.084 Uiso 1 1 calc R . .
C6 C 0.7917(2) 0.0184(3) 0.6785(2) 0.0569(9) Uani 1 1 d . . .
H6A H 0.8280 0.0367 0.7332 0.085 Uiso 1 1 calc R . .
H6B H 0.8233 0.0548 0.6467 0.085 Uiso 1 1 calc R . .
H6C H 0.7916 -0.0631 0.6714 0.085 Uiso 1 1 calc R . .
C7 C 0.50798(19) 0.1908(2) 0.76683(16) 0.0317(6) Uani 1 1 d . . .
C8 C 0.5990(2) 0.2394(2) 0.88716(17) 0.0330(6) Uani 1 1 d . . .
C9 C 0.6698(2) 0.2491(3) 0.96297(17) 0.0413(7) Uani 1 1 d . . .
H9 H 0.7183 0.1929 0.9847 0.050 Uiso 1 1 calc R . .
C10 C 0.6656(2) 0.3460(3) 1.00515(19) 0.0496(8) Uani 1 1 d . . .
H10 H 0.7122 0.3548 1.0565 0.060 Uiso 1 1 calc R . .
C11 C 0.5933(2) 0.4314(3) 0.9731(2) 0.0468(8) Uani 1 1 d . . .
H11 H 0.5937 0.4958 1.0033 0.056 Uiso 1 1 calc R . .
C12 C 0.5220(2) 0.4219(2) 0.89834(19) 0.0421(7) Uani 1 1 d . . .
H12 H 0.4731 0.4777 0.8771 0.051 Uiso 1 1 calc R . .
C13 C 0.5264(2) 0.3248(2) 0.85566(17) 0.0329(6) Uani 1 1 d . . .
C14 C 0.3256(2) 0.0154(3) 0.7030(2) 0.0511(8) Uani 1 1 d . . .
C15 C 0.2905(3) -0.0927(3) 0.6773(2) 0.0665(11) Uani 1 1 d . . .
H15 H 0.2346 -0.1279 0.6812 0.080 Uiso 1 1 calc R . .
C16 C 0.3552(3) -0.1392(3) 0.6442(2) 0.0692(11) Uani 1 1 d . . .
C17 C 0.2867(3) 0.1039(3) 0.7419(2) 0.0708(11) Uani 1 1 d . . .
H17A H 0.3347 0.1176 0.7944 0.106 Uiso 1 1 calc R . .
H17B H 0.2249 0.0781 0.7448 0.106 Uiso 1 1 calc R . .
H17C H 0.2753 0.1736 0.7118 0.106 Uiso 1 1 calc R . .
C18 C 0.3534(4) -0.2569(4) 0.6083(3) 0.120(2) Uani 1 1 d . . .
H18A H 0.4074 -0.2629 0.5897 0.181 Uiso 1 1 calc R . .
H18B H 0.2907 -0.2677 0.5648 0.181 Uiso 1 1 calc R . .
H18C H 0.3610 -0.3146 0.6477 0.181 Uiso 1 1 calc R . .
C19 C 0.6166(2) -0.1152(2) 0.86650(18) 0.0392(7) Uani 1 1 d . . .
C20 C 0.6852(2) -0.0565(2) 0.93332(18) 0.0431(7) Uani 1 1 d . . .
H20 H 0.6632 -0.0290 0.9719 0.052 Uiso 1 1 calc R . .
C21 C 0.7856(2) -0.0390(2) 0.94233(18) 0.0443(8) Uani 1 1 d . . .
H21 H 0.8284 0.0014 0.9859 0.053 Uiso 1 1 calc R . .
C22 C 0.8220(2) -0.0824(2) 0.8856(2) 0.0454(8) Uani 1 1 d . . .
C23 C 0.7553(2) -0.1387(2) 0.8194(2) 0.0441(8) Uani 1 1 d . . .
H23 H 0.7779 -0.1679 0.7816 0.053 Uiso 1 1 calc R . .
C24 C 0.6527(2) -0.1518(2) 0.80899(18) 0.0414(7) Uani 1 1 d . . .
H24 H 0.6086 -0.1855 0.7628 0.050 Uiso 1 1 calc R . .
C25 C 0.5090(2) -0.1403(3) 0.8565(2) 0.0520(8) Uani 1 1 d . . .
H25 H 0.4665 -0.1272 0.8009 0.062 Uiso 1 1 calc R . .
C26 C 0.4690(3) -0.0668(3) 0.9066(3) 0.0782(12) Uani 1 1 d . . .
H26A H 0.5054 -0.0833 0.9616 0.117 Uiso 1 1 calc R . .
H26B H 0.3992 -0.0832 0.8933 0.117 Uiso 1 1 calc R . .
H26C H 0.4770 0.0126 0.8967 0.117 Uiso 1 1 calc R . .
C27 C 0.5014(3) -0.2671(3) 0.8744(3) 0.1036(18) Uani 1 1 d . . .
H27A H 0.5188 -0.3130 0.8378 0.155 Uiso 1 1 calc R . .
H27B H 0.4340 -0.2844 0.8693 0.155 Uiso 1 1 calc R . .
H27C H 0.5466 -0.2836 0.9274 0.155 Uiso 1 1 calc R . .
C28 C 0.9300(2) -0.0622(3) 0.8949(3) 0.0694(11) Uani 1 1 d . . .
H28A H 0.9417 -0.0967 0.8513 0.104 Uiso 1 1 calc R . .
H28B H 0.9741 -0.0958 0.9436 0.104 Uiso 1 1 calc R . .
H28C H 0.9425 0.0186 0.8956 0.104 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 N3 2.101(2) . ?
Ru1 N1 2.152(2) . ?
Ru1 C24 2.173(3) . ?
Ru1 C21 2.178(3) . ?
Ru1 C20 2.185(3) . ?
Ru1 C23 2.213(3) . ?
Ru1 C22 2.229(3) . ?
Ru1 C19 2.230(3) . ?
Ru1 Cl1 2.4064(8) . ?
N1 C4 1.339(3) . ?
N1 N2 1.385(3) . ?
N2 C2 1.360(3) . ?
N2 C1 1.441(3) . ?
N3 C7 1.318(3) . ?
N3 C8 1.403(3) . ?
N4 C7 1.342(3) . ?
N4 C13 1.369(3) . ?
N4 H4 0.8600 . ?
N5 N6 1.369(3) . ?
N5 C14 1.372(4) . ?
N5 C1 1.483(3) . ?
N6 C16 1.333(4) . ?
C1 C7 1.490(4) . ?
C1 H1 0.9800 . ?
C2 C3 1.363(4) . ?
C2 C5 1.492(4) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9300 . ?
C4 C6 1.493(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C8 C9 1.380(4) . ?
C8 C13 1.402(4) . ?
C9 C10 1.382(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.401(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.369(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(4) . ?
C12 H12 0.9300 . ?
C14 C15 1.375(5) . ?
C14 C17 1.477(5) . ?
C15 C16 1.397(5) . ?
C15 H15 0.9300 . ?
C16 C18 1.519(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C24 1.401(4) . ?
C19 C20 1.424(4) . ?
C19 C25 1.519(4) . ?
C20 C21 1.406(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.418(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.394(4) . ?
C22 C28 1.517(4) . ?
C23 C24 1.424(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.515(5) . ?
C25 C27 1.529(5) . ?
C25 H25 0.9800 . ?
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 . ?

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
N3 Ru1 N1 83.88(8) . . ?
N3 Ru1 C24 123.88(10) . . ?
N1 Ru1 C24 94.30(10) . . ?
N3 Ru1 C21 116.75(10) . . ?
N1 Ru1 C21 158.34(11) . . ?
C24 Ru1 C21 79.91(11) . . ?
N3 Ru1 C20 93.74(10) . . ?
N1 Ru1 C20 155.82(10) . . ?
C24 Ru1 C20 67.08(11) . . ?
C21 Ru1 C20 37.59(11) . . ?
N3 Ru1 C23 161.77(10) . . ?
N1 Ru1 C23 95.87(10) . . ?
C24 Ru1 C23 37.89(11) . . ?
C21 Ru1 C23 66.76(12) . . ?
C20 Ru1 C23 79.02(11) . . ?
N3 Ru1 C22 153.38(11) . . ?
N1 Ru1 C22 121.04(11) . . ?
C24 Ru1 C22 67.54(11) . . ?
C21 Ru1 C22 37.52(12) . . ?
C20 Ru1 C22 67.50(12) . . ?
C23 Ru1 C22 36.57(11) . . ?
N3 Ru1 C19 96.57(10) . . ?
N1 Ru1 C19 118.61(10) . . ?
C24 Ru1 C19 37.07(10) . . ?
C21 Ru1 C19 68.10(11) . . ?
C20 Ru1 C19 37.60(11) . . ?
C23 Ru1 C19 67.48(11) . . ?
C22 Ru1 C19 80.16(11) . . ?
N3 Ru1 Cl1 84.13(6) . . ?
N1 Ru1 Cl1 84.79(6) . . ?
C24 Ru1 Cl1 151.79(8) . . ?
C21 Ru1 Cl1 90.58(9) . . ?
C20 Ru1 Cl1 118.99(9) . . ?
C23 Ru1 Cl1 114.04(8) . . ?
C22 Ru1 Cl1 88.76(8) . . ?
C19 Ru1 Cl1 156.57(8) . . ?
C4 N1 N2 104.8(2) . . ?
C4 N1 Ru1 129.4(2) . . ?
N2 N1 Ru1 125.77(17) . . ?
C2 N2 N1 111.2(2) . . ?
C2 N2 C1 125.4(2) . . ?
N1 N2 C1 123.2(2) . . ?
C7 N3 C8 105.4(2) . . ?
C7 N3 Ru1 125.88(18) . . ?
C8 N3 Ru1 126.70(17) . . ?
C7 N4 C13 108.1(2) . . ?
C7 N4 H4 125.9 . . ?
C13 N4 H4 125.9 . . ?
N6 N5 C14 113.1(2) . . ?
N6 N5 C1 118.5(2) . . ?
C14 N5 C1 127.1(3) . . ?
C16 N6 N5 103.5(3) . . ?
N2 C1 N5 110.5(2) . . ?
N2 C1 C7 110.8(2) . . ?
N5 C1 C7 114.8(2) . . ?
N2 C1 H1 106.7 . . ?
N5 C1 H1 106.7 . . ?
C7 C1 H1 106.7 . . ?
N2 C2 C3 106.1(3) . . ?
N2 C2 C5 122.0(3) . . ?
C3 C2 C5 131.9(3) . . ?
C2 C3 C4 107.5(3) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
N1 C4 C3 110.3(3) . . ?
N1 C4 C6 123.6(3) . . ?
C3 C4 C6 126.0(3) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 N4 112.5(2) . . ?
N3 C7 C1 126.0(2) . . ?
N4 C7 C1 121.3(2) . . ?
C9 C8 C13 120.6(3) . . ?
C9 C8 N3 131.1(3) . . ?
C13 C8 N3 108.3(2) . . ?
C8 C9 C10 117.0(3) . . ?
C8 C9 H9 121.5 . . ?
C10 C9 H9 121.5 . . ?
C9 C10 C11 122.2(3) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C12 C11 C10 121.3(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 116.7(3) . . ?
C11 C12 H12 121.7 . . ?
C13 C12 H12 121.7 . . ?
N4 C13 C12 132.0(3) . . ?
N4 C13 C8 105.6(2) . . ?
C12 C13 C8 122.3(3) . . ?
N5 C14 C15 104.8(3) . . ?
N5 C14 C17 124.7(3) . . ?
C15 C14 C17 130.4(3) . . ?
C14 C15 C16 106.5(3) . . ?
C14 C15 H15 126.8 . . ?
C16 C15 H15 126.8 . . ?
N6 C16 C15 112.0(3) . . ?
N6 C16 C18 118.8(4) . . ?
C15 C16 C18 129.2(4) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 117.0(3) . . ?
C24 C19 C25 120.0(3) . . ?
C20 C19 C25 123.0(3) . . ?
C24 C19 Ru1 69.26(16) . . ?
C20 C19 Ru1 69.49(16) . . ?
C25 C19 Ru1 133.1(2) . . ?
C21 C20 C19 121.5(3) . . ?
C21 C20 Ru1 70.95(17) . . ?
C19 C20 Ru1 72.91(17) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
Ru1 C20 H20 129.4 . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 Ru1 71.46(17) . . ?
C22 C21 Ru1 73.18(18) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
Ru1 C21 H21 127.8 . . ?
C23 C22 C21 118.5(3) . . ?
C23 C22 C28 120.9(3) . . ?
C21 C22 C28 120.5(3) . . ?
C23 C22 Ru1 71.08(16) . . ?
C21 C22 Ru1 69.30(16) . . ?
C28 C22 Ru1 128.7(2) . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 Ru1 72.36(17) . . ?
C24 C23 Ru1 69.56(15) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
Ru1 C23 H23 131.2 . . ?
C19 C24 C23 121.7(3) . . ?
C19 C24 Ru1 73.67(16) . . ?
C23 C24 Ru1 72.56(16) . . ?
C19 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
Ru1 C24 H24 126.6 . . ?
C26 C25 C19 114.8(3) . . ?
C26 C25 C27 110.2(3) . . ?
C19 C25 C27 108.2(3) . . ?
C26 C25 H25 107.8 . . ?
C19 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        28.21
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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_bpybzimd
_database_code_depnum_ccdc_archive 'CCDC 1507224'
_audit_update_record             
;
2016-11-15 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;
_audit_creation_date             2016-11-15
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C18 H20 N6'
_chemical_formula_sum            'C18 H20 N6'
_chemical_formula_weight         320.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H20 N6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.4406(7)
_cell_length_b                   10.4285(3)
_cell_length_c                   16.9620(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.057(4)
_cell_angle_gamma                90.00
_cell_volume                     3250.4(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5346
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      26.3800
_cell_measurement_theta_min      2.2020
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whitish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whitish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_recrystallization_method 'dichloromethane heaxane layer'
_exptl_crystal_size_max          0.4363
_exptl_crystal_size_mid          0.2266
_exptl_crystal_size_min          0.0672
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10653
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.22
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00  121.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  178.0000  -30.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega  -24.00   67.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  -38.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
  3 omega  -42.00   47.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  -57.0000  120.0000 89

#__ type_ start__ end____ width___ exp.time_
  4 omega   86.00  115.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  178.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
  5 omega   61.00  101.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622   57.0000   60.0000 40

#__ type_ start__ end____ width___ exp.time_
  6 omega  -57.00   70.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  -77.0000   30.0000 127
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0242738000
_diffrn_orient_matrix_UB_12      0.0309173000
_diffrn_orient_matrix_UB_13      0.0354879000
_diffrn_orient_matrix_UB_21      -0.0284138000
_diffrn_orient_matrix_UB_22      0.0415597000
_diffrn_orient_matrix_UB_23      0.0016412000
_diffrn_orient_matrix_UB_31      -0.0097485000
_diffrn_orient_matrix_UB_32      -0.0440917000
_diffrn_orient_matrix_UB_33      0.0263285000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2823
_reflns_number_total             3319
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0342P)²+4.6868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1117
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.22383(7) 0.49793(13) 0.41653(9) 0.0161(3) Uani 1 1 d . . .
N3 N 0.36796(7) 0.34730(14) 0.35618(9) 0.0184(3) Uani 1 1 d . . .
N5 N 0.34668(7) 0.49526(12) 0.51119(8) 0.0153(3) Uani 1 1 d . . .
N1 N 0.18402(7) 0.39883(13) 0.43259(9) 0.0174(3) Uani 1 1 d . . .
N6 N 0.33320(7) 0.42584(13) 0.57318(8) 0.0172(3) Uani 1 1 d . . .
N4 N 0.28253(8) 0.24037(13) 0.39245(9) 0.0167(3) Uani 1 1 d . . .
C3 C 0.12263(9) 0.58616(16) 0.41849(10) 0.0188(4) Uani 1 1 d . . .
H3 H 0.0857 0.6442 0.4162 0.023 Uiso 1 1 calc R . .
C7 C 0.31535(8) 0.35402(15) 0.38923(10) 0.0154(3) Uani 1 1 d . . .
C2 C 0.12215(9) 0.45283(16) 0.43281(10) 0.0178(4) Uani 1 1 d . . .
C14 C 0.38966(9) 0.45102(16) 0.64134(10) 0.0175(4) Uani 1 1 d . . .
C13 C 0.31633(9) 0.15015(16) 0.35812(10) 0.0172(3) Uani 1 1 d . . .
C1 C 0.29930(9) 0.47937(15) 0.42429(10) 0.0159(3) Uani 1 1 d . . .
H1 H 0.3121 0.5478 0.3920 0.019 Uiso 1 1 calc R . .
C8 C 0.36975(9) 0.21795(16) 0.33619(10) 0.0175(4) Uani 1 1 d . . .
C15 C 0.43933(9) 0.53455(16) 0.62284(11) 0.0188(4) Uani 1 1 d . . .
H15 H 0.4826 0.5660 0.6600 0.023 Uiso 1 1 calc R . .
C4 C 0.18835(9) 0.61275(15) 0.40872(10) 0.0168(3) Uani 1 1 d . . .
C10 C 0.40403(10) 0.02257(18) 0.28634(11) 0.0254(4) Uani 1 1 d . . .
H10 H 0.4333 -0.0225 0.2622 0.030 Uiso 1 1 calc R . .
C16 C 0.41111(9) 0.56017(15) 0.53909(11) 0.0167(3) Uani 1 1 d . . .
C12 C 0.30515(10) 0.01902(17) 0.34453(11) 0.0239(4) Uani 1 1 d . . .
H12 H 0.2693 -0.0244 0.3590 0.029 Uiso 1 1 calc R . .
C17 C 0.39245(10) 0.39231(17) 0.72310(11) 0.0235(4) Uani 1 1 d . . .
H17A H 0.3833 0.4572 0.7586 0.035 Uiso 1 1 calc R . .
H17B H 0.4397 0.3557 0.7495 0.035 Uiso 1 1 calc R . .
H17C H 0.3561 0.3265 0.7136 0.035 Uiso 1 1 calc R . .
C11 C 0.35002(10) -0.04328(18) 0.30840(12) 0.0271(4) Uani 1 1 d . . .
H11 H 0.3443 -0.1310 0.2984 0.032 Uiso 1 1 calc R . .
C9 C 0.41460(9) 0.15258(18) 0.29965(11) 0.0227(4) Uani 1 1 d . . .
H9 H 0.4504 0.1956 0.2848 0.027 Uiso 1 1 calc R . .
C18 C 0.44032(9) 0.63865(17) 0.48327(11) 0.0212(4) Uani 1 1 d . . .
H18A H 0.4447 0.5859 0.4388 0.032 Uiso 1 1 calc R . .
H18B H 0.4873 0.6720 0.5148 0.032 Uiso 1 1 calc R . .
H18C H 0.4077 0.7084 0.4604 0.032 Uiso 1 1 calc R . .
C6 C 0.21952(9) 0.73453(16) 0.38875(11) 0.0211(4) Uani 1 1 d . . .
H6A H 0.2647 0.7526 0.4318 0.032 Uiso 1 1 calc R . .
H6B H 0.1860 0.8035 0.3854 0.032 Uiso 1 1 calc R . .
H6C H 0.2279 0.7258 0.3363 0.032 Uiso 1 1 calc R . .
C5 C 0.06324(9) 0.37202(17) 0.44653(12) 0.0233(4) Uani 1 1 d . . .
H5A H 0.0795 0.2848 0.4563 0.035 Uiso 1 1 calc R . .
H5B H 0.0205 0.3760 0.3981 0.035 Uiso 1 1 calc R . .
H5C H 0.0520 0.4035 0.4941 0.035 Uiso 1 1 calc R . .
H4 H 0.2468(13) 0.226(2) 0.4126(14) 0.042(7) Uiso 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 N1 1.3708(18) . ?
N2 C1 1.443(2) . ?
N2 C4 1.366(2) . ?
N3 C7 1.319(2) . ?
N3 C8 1.394(2) . ?
N5 N6 1.3705(19) . ?
N5 C1 1.470(2) . ?
N5 C16 1.365(2) . ?
N1 C2 1.329(2) . ?
N6 C14 1.335(2) . ?
N4 C7 1.356(2) . ?
N4 C13 1.381(2) . ?
C3 C2 1.412(2) . ?
C3 C4 1.369(2) . ?
C7 C1 1.510(2) . ?
C2 C5 1.500(2) . ?
C14 C15 1.410(2) . ?
C14 C17 1.501(2) . ?
C13 C8 1.403(2) . ?
C13 C12 1.392(2) . ?
C8 C9 1.401(2) . ?
C15 C16 1.372(2) . ?
C4 C6 1.493(2) . ?
C10 C11 1.404(3) . ?
C10 C9 1.379(3) . ?
C16 C18 1.497(2) . ?
C12 C11 1.381(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 N2 C1 120.27(13) . . ?
C4 N2 N1 112.34(13) . . ?
C4 N2 C1 126.33(14) . . ?
C7 N3 C8 103.84(14) . . ?
N6 N5 C1 119.70(13) . . ?
C16 N5 N6 112.30(13) . . ?
C16 N5 C1 127.37(14) . . ?
C2 N1 N2 104.55(13) . . ?
C14 N6 N5 104.57(13) . . ?
C7 N4 C13 106.49(14) . . ?
C4 C3 C2 106.20(15) . . ?
N3 C7 N4 114.28(15) . . ?
N3 C7 C1 120.13(14) . . ?
N4 C7 C1 125.47(14) . . ?
N1 C2 C3 111.10(15) . . ?
N1 C2 C5 119.99(15) . . ?
C3 C2 C5 128.91(15) . . ?
N6 C14 C15 110.98(15) . . ?
N6 C14 C17 119.44(15) . . ?
C15 C14 C17 129.57(15) . . ?
N4 C13 C8 105.29(14) . . ?
N4 C13 C12 132.01(16) . . ?
C12 C13 C8 122.70(16) . . ?
N2 C1 N5 111.22(13) . . ?
N2 C1 C7 114.52(13) . . ?
N5 C1 C7 110.48(13) . . ?
N3 C8 C13 110.11(14) . . ?
N3 C8 C9 130.32(16) . . ?
C9 C8 C13 119.57(16) . . ?
C16 C15 C14 106.22(14) . . ?
N2 C4 C3 105.79(14) . . ?
N2 C4 C6 122.55(15) . . ?
C3 C4 C6 131.57(15) . . ?
C9 C10 C11 121.45(17) . . ?
N5 C16 C15 105.90(14) . . ?
N5 C16 C18 123.13(15) . . ?
C15 C16 C18 130.96(15) . . ?
C11 C12 C13 116.65(17) . . ?
C12 C11 C10 121.59(17) . . ?
C10 C9 C8 118.04(17) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4 -12 14 0.2319 -4.2586 -11.9087 14.0325 0.0264 -0.3509 0.9360
0 1 23 0.0591 0.0140 0.9890 22.9745 0.8462 0.0784 0.5611
-3 -14 -2 0.2203 -2.9967 -13.9834 -1.9870 -0.5756 -0.4993 0.5935
-27 0 6 0.1334 -26.9681 -0.0032 5.9986 -0.4418 0.7760 0.4210
13 0 16 0.0664 12.9962 -0.0066 15.9803 0.8824 -0.3433 0.2943
1 1 22 0.0500 1.0123 0.9894 21.9754 0.8350 0.0484 0.5251
-7 1 24 0.0651 -6.9781 0.9884 23.9748 0.7120 0.2787 0.6557
9 -12 8 0.1914 8.9966 -11.9897 7.9985 0.1315 -0.7408 0.6515
19 0 11 0.0954 18.9869 -0.0043 10.9846 0.8506 -0.5216 0.1043
0 1 23 0.0659 0.0140 0.9890 22.9745 0.8462 0.0784 0.5611
-27 0 10 0.1487 -26.9656 -0.0049 9.9943 -0.3000 0.7824 0.5262
14 1 16 0.0692 13.9950 0.9923 15.9794 0.9375 -0.3302 0.2405
-7 -14 1 0.2204 -6.9907 -13.9848 1.0105 -0.5662 -0.3809 0.7114
0 -12 13 0.1922 0.0091 -11.9921 12.9948 0.0906 -0.4773 0.8708
-5 -14 8 0.2128 -4.9885 -13.9878 8.0026 -0.2696 -0.4265 0.8761
-7 -11 15 0.1940 -6.9824 -10.9942 14.9932 0.0227 -0.2339 0.9476
-21 9 7 0.1804 -20.9746 8.9864 6.9898 0.0168 0.9809 -0.0077
27 -1 -6 0.0852 26.9682 -0.9957 -5.9979 0.4110 -0.8175 -0.3769
9 -13 6 0.1969 8.9955 -12.9877 6.0014 0.0298 -0.7855 0.6430
-3 1 23 0.0597 -2.9829 0.9889 22.9751 0.7735 0.1636 0.5904
1 0 -23 0.0082 0.9849 0.0099 -22.9754 -0.7911 -0.0653 -0.6149
-25 0 17 0.1288 -24.9634 -0.0078 16.9864 -0.0034 0.7369 0.6909
-3 0 23 0.0686 -2.9828 -0.0099 22.9758 0.7427 0.1220 0.6344
12 13 -8 0.1847 11.9813 12.9891 -8.0032 0.4084 0.1863 -0.9002
8 -1 -24 0.0244 7.9771 -0.9884 -23.9749 -0.6877 -0.3071 -0.6654
8 0 -24 0.0858 8.3183 0.1955 -23.9203 -0.6409 -0.2675 -0.7195
8 -10 13 0.1542 8.0006 -9.9942 12.9918 0.3463 -0.6214 0.7047
-12 13 -2 0.1807 -11.9899 12.9860 -2.0051 0.0393 0.8771 -0.5085
-8 1 24 0.1253 -7.6536 0.6708 23.8730 0.6822 0.2845 0.6736
6 1 20 0.0579 6.0059 0.9904 19.9766 0.8853 -0.0967 0.4237
-12 -13 6 0.2325 -11.9374 -13.1140 6.2045 -0.4750 -0.1956 0.8579
-22 0 -7 0.1116 -21.9813 0.0025 -6.9883 -0.7815 0.6132 0.0302
26 -2 -14 0.1110 25.9263 -2.3801 -13.7127 0.0691 -0.8581 -0.5088
-14 -13 3 0.2214 -13.9823 -12.9869 3.0089 -0.6341 -0.1375 0.7881
-6 0 24 0.0685 -5.9791 -0.0104 23.9753 0.7054 0.2088 0.6900
3 -8 17 0.1475 3.0080 -7.9982 16.9870 0.4286 -0.3900 0.7706
9 11 -16 0.1765 9.0445 10.8331 -15.9545 -0.0117 0.1670 -0.9859
-22 9 5 0.2065 -22.1096 8.6511 5.3524 -0.0793 0.9965 -0.0250
6 0 20 0.0608 6.0059 -0.0085 19.9773 0.8545 -0.1382 0.4678
-24 0 -4 0.1208 -23.9773 0.0012 -3.9912 -0.7236 0.6748 0.1286
-26 1 15 0.1723 -25.6069 0.5075 15.3092 -0.0626 0.7738 0.6303
9 0 19 0.0624 9.0022 -0.0080 18.9778 0.8918 -0.2250 0.4123
-7 2 24 0.0692 -6.9782 1.9873 23.9740 0.7428 0.3202 0.6116
-15 0 23 0.1055 -14.9702 -0.0102 22.9781 0.4517 0.4626 0.7514
4 1 21 0.0484 4.0085 0.9899 20.9759 0.8723 -0.0383 0.4695
-2 1 23 0.0555 -1.9839 0.9889 22.9749 0.7977 0.1352 0.5806
-5 1 24 0.0656 -4.9802 0.9885 23.9744 0.7605 0.2219 0.6362
3 0 22 0.0500 3.0103 -0.0094 21.9757 0.8527 -0.0499 0.5497
-7 1 24 0.0732 -6.9781 0.9884 23.9748 0.7120 0.2787 0.6557
6 1 20 0.0550 6.0059 0.9904 19.9766 0.8853 -0.0967 0.4237
15 0 15 0.0763 14.9935 -0.0061 14.9810 0.8954 -0.4017 0.2485
22 0 8 0.1000 21.9819 -0.0030 7.9872 0.8169 -0.6116 -0.0039
-10 -1 -18 0.0353 -10.0004 -0.9913 -17.9780 -0.9114 0.2134 -0.3321
-12 -13 4 0.2079 -11.9837 -12.9873 4.0075 -0.5502 -0.1927 0.7950
4 -5 -22 0.0588 3.9828 -4.9848 -21.9734 -0.8372 -0.3564 -0.3976

####################################################################### 
# 
# 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_Complex-2
_database_code_depnum_ccdc_archive 'CCDC 1507226'
_audit_update_record             
;
2016-09-29 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;
_audit_creation_date             2016-08-16
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H34 Br N6 Ru, Br'
_chemical_formula_sum            'C28 H34 Br2 N6 Ru'
_chemical_formula_weight         715.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru1 C28 H34 N6 Br2'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.2731(4)
_cell_length_b                   11.5926(3)
_cell_length_c                   18.4878(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.225(3)
_cell_angle_gamma                90.00
_cell_volume                     2851.53(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11785
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.3550
_cell_measurement_theta_min      2.0870
_exptl_absorpt_coefficient_mu    3.381
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic reddish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_preparation       'Dichloromethane hexane layer'
_exptl_crystal_size_max          0.5376
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.1658
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23086
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.25
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00  122.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  178.0000  -90.0000 87

#__ type_ start__ end____ width___ exp.time_
  2 omega   24.00  104.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622   57.0000  -60.0000 80

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   82.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  -99.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
  4 omega  -48.00   80.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  -38.0000   90.0000 128

#__ type_ start__ end____ width___ exp.time_
  5 omega   61.00  117.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  178.0000 -180.0000 56

#__ type_ start__ end____ width___ exp.time_
  6 omega  -10.00  109.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622   38.0000   60.0000 119
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0445527000
_diffrn_orient_matrix_UB_12      0.0094861000
_diffrn_orient_matrix_UB_13      0.0077729000
_diffrn_orient_matrix_UB_21      0.0094015000
_diffrn_orient_matrix_UB_22      0.0602125000
_diffrn_orient_matrix_UB_23      0.0022272000
_diffrn_orient_matrix_UB_31      -0.0277519000
_diffrn_orient_matrix_UB_32      0.0050823000
_diffrn_orient_matrix_UB_33      -0.0403601000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5243
_reflns_number_total             5820
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0378P)²+2.2125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0706
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.804519(14) 0.527742(17) 0.166386(11) 0.01062(6) Uani 1 1 d . . .
Br1 Br 0.683498(19) 0.69553(2) 0.147073(15) 0.01627(7) Uani 1 1 d . . .
Br2 Br 1.17606(2) 0.91173(2) 0.360692(15) 0.02100(8) Uani 1 1 d . . .
N3 N 0.90694(15) 0.65554(18) 0.16493(12) 0.0119(4) Uani 1 1 d . . .
N4 N 1.02332(16) 0.79041(18) 0.21279(12) 0.0144(4) Uani 1 1 d . . .
H4 H 1.0735 0.8267 0.2453 0.017 Uiso 1 1 calc R . .
N2 N 0.94390(16) 0.61289(18) 0.33255(12) 0.0136(4) Uani 1 1 d . . .
N5 N 1.08232(16) 0.52797(18) 0.30769(12) 0.0148(4) Uani 1 1 d . . .
N6 N 1.06323(19) 0.43370(19) 0.34487(13) 0.0204(5) Uani 1 1 d . . .
N1 N 0.85112(16) 0.56879(18) 0.28699(12) 0.0134(4) Uani 1 1 d . . .
C8 C 0.89605(19) 0.7383(2) 0.10744(14) 0.0124(5) Uani 1 1 d . . .
C13 C 0.96868(19) 0.8239(2) 0.13776(15) 0.0134(5) Uani 1 1 d . . .
C12 C 0.9741(2) 0.9215(2) 0.09544(15) 0.0165(5) Uani 1 1 d . . .
H12 H 1.0233 0.9776 0.1158 0.020 Uiso 1 1 calc R . .
C25 C 0.9917(2) 0.3617(2) 0.14346(16) 0.0168(5) Uani 1 1 d . . .
H25 H 1.0322 0.3782 0.1978 0.020 Uiso 1 1 calc R . .
C2 C 0.9534(2) 0.6221(2) 0.40845(15) 0.0168(5) Uani 1 1 d . . .
C1 C 1.02386(19) 0.6342(2) 0.30432(14) 0.0140(5) Uani 1 1 d . . .
H1 H 1.0695 0.6895 0.3400 0.017 Uiso 1 1 calc R . .
C4 C 0.8016(2) 0.5566(2) 0.33602(16) 0.0174(6) Uani 1 1 d . . .
C23 C 0.7405(2) 0.3566(2) 0.17608(16) 0.0172(5) Uani 1 1 d . . .
H23 H 0.7166 0.3266 0.2128 0.021 Uiso 1 1 calc R . .
C7 C 0.98416(19) 0.6910(2) 0.22588(15) 0.0134(5) Uani 1 1 d . . .
C9 C 0.8247(2) 0.7477(2) 0.03221(15) 0.0165(5) Uani 1 1 d . . .
H9 H 0.7762 0.6911 0.0113 0.020 Uiso 1 1 calc R . .
C16 C 1.1385(2) 0.3620(3) 0.35211(16) 0.0240(6) Uani 1 1 d . . .
C10 C 0.8296(2) 0.8447(2) -0.00973(15) 0.0184(6) Uani 1 1 d . . .
H10 H 0.7833 0.8534 -0.0600 0.022 Uiso 1 1 calc R . .
C3 C 0.8629(2) 0.5891(2) 0.41113(16) 0.0201(6) Uani 1 1 d . . .
H3 H 0.8453 0.5884 0.4549 0.024 Uiso 1 1 calc R . .
C14 C 1.1703(2) 0.5175(2) 0.29440(16) 0.0191(6) Uani 1 1 d . . .
C19 C 0.8824(2) 0.3839(2) 0.13148(15) 0.0147(5) Uani 1 1 d . . .
C20 C 0.8139(2) 0.4402(2) 0.06432(15) 0.0152(5) Uani 1 1 d . . .
H20 H 0.8371 0.4674 0.0265 0.018 Uiso 1 1 calc R . .
C21 C 0.7126(2) 0.4551(2) 0.05433(15) 0.0171(5) Uani 1 1 d . . .
H21 H 0.6702 0.4941 0.0108 0.021 Uiso 1 1 calc R . .
C24 C 0.8440(2) 0.3460(2) 0.18806(15) 0.0153(5) Uani 1 1 d . . .
H24 H 0.8874 0.3135 0.2339 0.018 Uiso 1 1 calc R . .
C11 C 0.9024(2) 0.9306(2) 0.02146(16) 0.0189(6) Uani 1 1 d . . .
H11 H 0.9024 0.9953 -0.0083 0.023 Uiso 1 1 calc R . .
C22 C 0.6731(2) 0.4114(2) 0.10981(16) 0.0171(6) Uani 1 1 d . . .
C6 C 0.6961(2) 0.5145(3) 0.31170(17) 0.0221(6) Uani 1 1 d . . .
H6A H 0.6615 0.5306 0.2576 0.033 Uiso 1 1 calc R . .
H6B H 0.6626 0.5528 0.3415 0.033 Uiso 1 1 calc R . .
H6C H 0.6962 0.4328 0.3203 0.033 Uiso 1 1 calc R . .
C5 C 1.0493(2) 0.6568(3) 0.47051(16) 0.0240(6) Uani 1 1 d . . .
H5A H 1.1004 0.6010 0.4739 0.036 Uiso 1 1 calc R . .
H5B H 1.0398 0.6606 0.5193 0.036 Uiso 1 1 calc R . .
H5C H 1.0696 0.7310 0.4584 0.036 Uiso 1 1 calc R . .
C15 C 1.2066(2) 0.4099(3) 0.32123(17) 0.0236(6) Uani 1 1 d . . .
H15 H 1.2645 0.3756 0.3194 0.028 Uiso 1 1 calc R . .
C26 C 1.0313(2) 0.4354(3) 0.09271(17) 0.0239(6) Uani 1 1 d . . .
H26A H 0.9990 0.4130 0.0394 0.036 Uiso 1 1 calc R . .
H26B H 1.1026 0.4244 0.1081 0.036 Uiso 1 1 calc R . .
H26C H 1.0175 0.5151 0.0986 0.036 Uiso 1 1 calc R . .
C27 C 1.0038(2) 0.2328(3) 0.1285(2) 0.0295(7) Uani 1 1 d . . .
H27A H 0.9838 0.1871 0.1637 0.044 Uiso 1 1 calc R . .
H27B H 1.0729 0.2170 0.1364 0.044 Uiso 1 1 calc R . .
H27C H 0.9624 0.2140 0.0761 0.044 Uiso 1 1 calc R . .
C17 C 1.2114(2) 0.6085(3) 0.25703(18) 0.0243(6) Uani 1 1 d . . .
H17A H 1.1667 0.6192 0.2043 0.036 Uiso 1 1 calc R . .
H17B H 1.2762 0.5851 0.2577 0.036 Uiso 1 1 calc R . .
H17C H 1.2177 0.6796 0.2850 0.036 Uiso 1 1 calc R . .
C28 C 0.5649(2) 0.4282(3) 0.09861(19) 0.0257(7) Uani 1 1 d . . .
H28A H 0.5515 0.3935 0.1411 0.039 Uiso 1 1 calc R . .
H28B H 0.5234 0.3926 0.0509 0.039 Uiso 1 1 calc R . .
H28C H 0.5501 0.5092 0.0967 0.039 Uiso 1 1 calc R . .
C18 C 1.1414(3) 0.2460(3) 0.3892(2) 0.0413(9) Uani 1 1 d . . .
H18A H 1.2012 0.2401 0.4347 0.062 Uiso 1 1 calc R . .
H18B H 1.1414 0.1864 0.3532 0.062 Uiso 1 1 calc R . .
H18C H 1.0835 0.2375 0.4035 0.062 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 Br1 2.5393(3) . ?
Ru1 N3 2.088(2) . ?
Ru1 N1 2.137(2) . ?
Ru1 C23 2.219(3) . ?
Ru1 C19 2.225(3) . ?
Ru1 C20 2.189(3) . ?
Ru1 C21 2.181(3) . ?
Ru1 C24 2.180(3) . ?
Ru1 C22 2.238(3) . ?
N3 C8 1.398(3) . ?
N3 C7 1.325(3) . ?
N4 C13 1.378(3) . ?
N4 C7 1.340(3) . ?
N2 N1 1.385(3) . ?
N2 C2 1.364(3) . ?
N2 C1 1.438(3) . ?
N5 N6 1.370(3) . ?
N5 C1 1.476(3) . ?
N5 C14 1.370(3) . ?
N6 C16 1.326(4) . ?
N1 C4 1.344(3) . ?
C8 C13 1.397(4) . ?
C8 C9 1.399(4) . ?
C13 C12 1.394(4) . ?
C12 C11 1.384(4) . ?
C25 C19 1.517(4) . ?
C25 C26 1.521(4) . ?
C25 C27 1.541(4) . ?
C2 C3 1.364(4) . ?
C2 C5 1.488(4) . ?
C1 C7 1.504(3) . ?
C4 C3 1.399(4) . ?
C4 C6 1.489(4) . ?
C23 C24 1.418(4) . ?
C23 C22 1.406(4) . ?
C9 C10 1.383(4) . ?
C16 C15 1.408(4) . ?
C16 C18 1.503(4) . ?
C10 C11 1.404(4) . ?
C14 C15 1.372(4) . ?
C14 C17 1.492(4) . ?
C19 C20 1.430(4) . ?
C19 C24 1.416(4) . ?
C20 C21 1.401(4) . ?
C21 C22 1.430(4) . ?
C22 C28 1.495(4) . ?

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
N3 Ru1 Br1 84.17(6) . . ?
N3 Ru1 N1 84.29(8) . . ?
N3 Ru1 C23 161.12(9) . . ?
N3 Ru1 C19 95.88(9) . . ?
N3 Ru1 C20 93.23(9) . . ?
N3 Ru1 C21 116.43(9) . . ?
N3 Ru1 C24 123.54(9) . . ?
N3 Ru1 C22 153.31(9) . . ?
N1 Ru1 Br1 85.13(6) . . ?
N1 Ru1 C23 95.54(9) . . ?
N1 Ru1 C19 118.03(9) . . ?
N1 Ru1 C20 155.45(9) . . ?
N1 Ru1 C21 158.47(9) . . ?
N1 Ru1 C24 93.51(9) . . ?
N1 Ru1 C22 120.88(9) . . ?
C23 Ru1 Br1 114.66(7) . . ?
C23 Ru1 C19 67.48(9) . . ?
C23 Ru1 C22 36.78(10) . . ?
C19 Ru1 Br1 156.78(7) . . ?
C19 Ru1 C22 80.52(10) . . ?
C20 Ru1 Br1 119.00(7) . . ?
C20 Ru1 C23 79.08(10) . . ?
C20 Ru1 C19 37.78(10) . . ?
C20 Ru1 C22 67.69(10) . . ?
C21 Ru1 Br1 91.00(7) . . ?
C21 Ru1 C23 66.89(10) . . ?
C21 Ru1 C19 68.10(10) . . ?
C21 Ru1 C20 37.40(10) . . ?
C21 Ru1 C22 37.73(10) . . ?
C24 Ru1 Br1 152.05(7) . . ?
C24 Ru1 C23 37.58(10) . . ?
C24 Ru1 C19 37.47(9) . . ?
C24 Ru1 C20 67.54(10) . . ?
C24 Ru1 C21 80.09(10) . . ?
C24 Ru1 C22 67.71(10) . . ?
C22 Ru1 Br1 89.05(7) . . ?
C8 N3 Ru1 127.66(17) . . ?
C7 N3 Ru1 125.47(17) . . ?
C7 N3 C8 105.2(2) . . ?
C7 N4 C13 107.6(2) . . ?
N1 N2 C1 123.6(2) . . ?
C2 N2 N1 111.8(2) . . ?
C2 N2 C1 124.3(2) . . ?
N6 N5 C1 118.3(2) . . ?
C14 N5 N6 112.4(2) . . ?
C14 N5 C1 127.4(2) . . ?
C16 N6 N5 104.5(2) . . ?
N2 N1 Ru1 125.78(16) . . ?
C4 N1 Ru1 129.76(19) . . ?
C4 N1 N2 104.4(2) . . ?
N3 C8 C9 130.5(2) . . ?
C13 C8 N3 108.7(2) . . ?
C13 C8 C9 120.8(2) . . ?
N4 C13 C8 105.7(2) . . ?
N4 C13 C12 131.9(2) . . ?
C12 C13 C8 122.4(2) . . ?
C11 C12 C13 116.4(2) . . ?
C19 C25 C26 114.0(2) . . ?
C19 C25 C27 108.3(2) . . ?
C26 C25 C27 110.0(2) . . ?
N2 C2 C3 105.8(2) . . ?
N2 C2 C5 122.3(2) . . ?
C3 C2 C5 131.8(2) . . ?
N2 C1 N5 110.6(2) . . ?
N2 C1 C7 110.7(2) . . ?
N5 C1 C7 114.6(2) . . ?
N1 C4 C3 110.4(2) . . ?
N1 C4 C6 123.5(3) . . ?
C3 C4 C6 126.1(2) . . ?
C24 C23 Ru1 69.73(14) . . ?
C22 C23 Ru1 72.37(15) . . ?
C22 C23 C24 121.4(2) . . ?
N3 C7 N4 112.7(2) . . ?
N3 C7 C1 126.2(2) . . ?
N4 C7 C1 120.9(2) . . ?
C10 C9 C8 117.0(2) . . ?
N6 C16 C15 111.4(3) . . ?
N6 C16 C18 119.6(3) . . ?
C15 C16 C18 129.0(3) . . ?
C9 C10 C11 121.8(2) . . ?
C2 C3 C4 107.4(2) . . ?
N5 C14 C15 105.4(2) . . ?
N5 C14 C17 124.1(2) . . ?
C15 C14 C17 130.5(3) . . ?
C25 C19 Ru1 132.86(18) . . ?
C20 C19 Ru1 69.75(14) . . ?
C20 C19 C25 123.2(2) . . ?
C24 C19 Ru1 69.54(14) . . ?
C24 C19 C25 119.5(2) . . ?
C24 C19 C20 117.2(2) . . ?
C19 C20 Ru1 72.48(14) . . ?
C21 C20 Ru1 70.97(15) . . ?
C21 C20 C19 121.3(2) . . ?
C20 C21 Ru1 71.63(15) . . ?
C20 C21 C22 121.2(2) . . ?
C22 C21 Ru1 73.33(15) . . ?
C23 C24 Ru1 72.68(15) . . ?
C19 C24 Ru1 72.99(15) . . ?
C19 C24 C23 121.2(2) . . ?
C12 C11 C10 121.6(2) . . ?
C23 C22 Ru1 70.85(15) . . ?
C23 C22 C21 117.5(2) . . ?
C23 C22 C28 121.7(2) . . ?
C21 C22 Ru1 68.95(14) . . ?
C21 C22 C28 120.7(3) . . ?
C28 C22 Ru1 129.47(19) . . ?
C14 C15 C16 106.2(3) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2 0 -23 0.2110 -1.9997 -0.0005 -22.9999 -0.0897 -0.0701 0.9838
2 -3 -25 0.2085 2.0002 -3.0005 -24.9998 -0.3119 -0.2175 0.9382
-11 8 -11 0.2072 -10.9995 7.9995 -11.0002 0.4804 0.3538 0.7899
-14 11 11 0.1393 -13.9996 10.9998 10.9997 0.8136 0.5552 0.0005
-2 -1 -23 0.2094 -1.9997 -1.0005 -22.9999 -0.0992 -0.1303 0.9787
-10 14 3 0.1765 -9.9996 13.9998 2.9997 0.6016 0.7556 0.2276
-1 -3 -24 0.2125 -0.9997 -3.0005 -23.9999 -0.1705 -0.2435 0.9811
-3 -4 -22 0.2386 -2.9997 -4.0005 -21.9999 -0.0753 -0.3181 0.9508
-2 16 -4 0.1664 -1.9998 15.9998 -4.0002 0.2098 0.9357 0.2983
-8 -7 -16 0.2647 -7.9995 -7.0005 -16.0000 0.1656 -0.5324 0.8322
-10 -5 -15 0.2601 -9.9995 -5.0006 -15.0000 0.2815 -0.4285 0.8575
-9 -1 -17 0.2255 -8.9995 -1.0006 -17.0000 0.2593 -0.1827 0.9308
13 7 -21 0.1043 12.9998 6.9999 -20.9998 -0.6760 0.4969 0.5224
-7 1 -19 0.2112 -6.9995 0.9994 -19.0000 0.1736 -0.0479 0.9662
18 2 -19 0.1074 17.9996 2.0001 -18.9997 -0.9306 0.2473 0.2775
19 -2 -17 0.1213 18.9995 -1.9999 -16.9997 -0.9976 0.0203 0.1487
-6 2 -20 0.2105 -5.9996 1.9994 -20.0000 0.1308 0.0194 0.9839
-5 2 -21 0.2122 -4.9996 1.9994 -21.0000 0.0785 0.0266 0.9965
17 -7 -17 0.1302 16.9996 -6.9999 -16.9996 -0.9559 -0.2995 0.1788
12 -12 -13 0.1477 11.9997 -11.9999 -12.9997 -0.7495 -0.6387 0.1307
-6 3 -20 0.2094 -5.9995 2.9994 -20.0000 0.1403 0.0797 0.9889
-4 2 -22 0.2053 -3.9996 1.9994 -22.0000 0.0262 0.0338 1.0091
7 -15 -7 0.1656 6.9998 -14.9999 -6.9997 -0.5086 -0.8530 0.0120
0 -16 1 0.1848 -0.0001 -15.9999 1.0002 -0.1440 -0.9612 -0.1217
-4 3 -22 0.2122 -3.9996 2.9994 -22.0000 0.0356 0.0940 1.0142
-6 -2 -20 0.2262 -5.9996 -2.0006 -20.0000 0.0929 -0.2214 0.9635
-9 -14 11 0.1503 -8.9998 -14.0000 11.0000 0.3537 -0.9031 -0.2653
-13 -2 -12 0.2350 -12.9994 -2.0006 -12.0001 0.4669 -0.2694 0.8349
-17 -6 17 0.0982 -16.9996 -6.0001 16.9998 0.8326 -0.4832 -0.2448
-18 -3 18 0.0879 -17.9996 -3.0001 17.9997 0.9134 -0.3098 -0.2422
-19 0 18 0.0984 -18.9995 -0.0001 17.9997 0.9864 -0.1385 -0.1992
-18 4 17 0.0911 -17.9995 3.9999 16.9997 0.9720 0.1095 -0.1663
-2 1 -23 0.2070 -1.9997 0.9995 -22.9999 -0.0802 -0.0098 0.9889
-1 -1 -24 0.1996 -0.9997 -1.0005 -23.9999 -0.1515 -0.1231 0.9913
-1 -2 -23 0.2107 -0.9997 -2.0005 -22.9999 -0.1532 -0.1811 0.9459
-1 -7 -21 0.2465 -0.9997 -7.0004 -20.9998 -0.1851 -0.4777 0.8397
-6 -8 -18 0.2809 -5.9996 -8.0005 -17.9999 0.0515 -0.5782 0.8523
-9 -4 -17 0.2580 -8.9995 -4.0006 -17.0000 0.2309 -0.3634 0.9155
-11 -3 -15 0.2434 -10.9994 -3.0006 -15.0000 0.3450 -0.3175 0.8954
-9 0 -17 0.2307 -8.9995 -0.0006 -17.0000 0.2688 -0.1225 0.9359
20 0 -14 0.1148 19.9995 0.0002 -13.9997 -0.9998 0.1569 0.0100
18 -3 -18 0.1232 17.9996 -2.9999 -17.9997 -0.9703 -0.0515 0.2117
9 -3 17 0.2084 8.9995 -2.9994 17.0001 -0.2973 -0.0581 -0.9511
2 -16 -1 0.1710 1.9999 -15.9999 -0.9998 -0.2486 -0.9468 -0.0965
-10 -9 -11 0.2619 -9.9995 -9.0005 -11.0000 0.2746 -0.6605 0.6757
-8 1 -19 0.2064 -7.9995 0.9994 -19.0000 0.2182 -0.0573 0.9939
-14 0 -12 0.2165 -13.9994 -0.0006 -12.0001 0.5304 -0.1584 0.8728
18 0 -19 0.1105 17.9996 0.0001 -18.9997 -0.9496 0.1269 0.2673
18 3 -18 0.0779 17.9996 3.0001 -17.9997 -0.9134 0.3098 0.2422
-3 -5 -22 0.2385 -2.9997 -5.0005 -21.9999 -0.0848 -0.3783 0.9457
6 14 -14 0.1459 6.0000 13.9998 -14.0000 -0.2433 0.8682 0.4697
-9 -3 -17 0.2451 -8.9995 -3.0006 -17.0000 0.2403 -0.3031 0.9206
19 2 -18 0.1006 18.9995 2.0001 -17.9997 -0.9674 0.2590 0.2094

