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

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

data_Ca-Rubpy-CN4
_database_code_depnum_ccdc_archive 'CCDC 2108660'
loop_
_audit_author_name
_audit_author_address
'Akiko Sekine'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            Tetracyanorutenium(II)
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H18 Ca N6 O5 Ru'
_chemical_formula_weight         491.49

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   6.8147(2)
_cell_length_b                   26.3293(8)
_cell_length_c                   11.0322(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.043(3)
_cell_angle_gamma                90
_cell_volume                     1942.81(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    15636
_cell_measurement_theta_min      2.988
_cell_measurement_theta_max      31.687

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.026
_exptl_absorpt_coefficient_mu    1.108
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84029
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.19a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            15636
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.988
_diffrn_reflns_theta_max         31.687
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5313
_reflns_number_gt                4526
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.19a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.19a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.19a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+0.6791P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5313
_refine_ls_number_parameters     274
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0617
_refine_ls_wR_factor_gt          0.0587
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.52719(2) 0.62285(2) 0.74206(2) 0.00858(5) Uani 1 1 d . . . . .
Ca2 Ca 0.02964(5) 0.46730(2) 0.76243(3) 0.01018(8) Uani 1 1 d D . . . .
O3 O -0.0051(2) 0.43666(6) 0.55571(12) 0.0170(3) Uani 1 1 d D . . . .
H3A H 0.103(3) 0.4256(9) 0.5346(18) 0.026 Uiso 1 1 d D U . . .
H3B H -0.082(3) 0.4465(9) 0.4982(15) 0.026 Uiso 1 1 d D U . . .
O4 O 0.2777(2) 0.49122(6) 0.94415(12) 0.0162(3) Uani 1 1 d D . . . .
H4A H 0.262(3) 0.4846(9) 1.0152(13) 0.024 Uiso 1 1 d D U . . .
H4B H 0.332(3) 0.5197(7) 0.9480(19) 0.024 Uiso 1 1 d D U . . .
O5 O 0.2655(2) 0.39873(6) 0.76892(12) 0.0163(3) Uani 1 1 d D . . . .
H5A H 0.311(3) 0.3929(9) 0.7050(17) 0.024 Uiso 1 1 d D U . . .
H5B H 0.361(3) 0.3967(9) 0.8268(18) 0.024 Uiso 1 1 d D U . . .
N12 N 0.3115(2) 0.67959(6) 0.67630(14) 0.0119(3) Uani 1 1 d . . . . .
O18 O -0.0670(2) 0.41675(6) 0.91941(13) 0.0202(3) Uani 1 1 d D . . . .
H18A H -0.176(3) 0.4068(10) 0.922(2) 0.030 Uiso 1 1 d D U . . .
H18B H -0.016(3) 0.4233(9) 0.9939(14) 0.030 Uiso 1 1 d D U . . .
O19 O -0.3281(2) 0.46113(6) 0.67435(14) 0.0237(3) Uani 1 1 d D . . . .
H19A H -0.390(3) 0.4404(9) 0.626(2) 0.036 Uiso 1 1 d D U . . .
H19B H -0.418(3) 0.4808(9) 0.689(2) 0.036 Uiso 1 1 d D U . . .
N20 N 0.6289(2) 0.61144(6) 0.47191(14) 0.0150(3) Uani 1 1 d . . . . .
N22 N 0.2494(2) 0.52771(6) 0.68077(14) 0.0146(3) Uani 1 1 d . . . . .
N24 N 0.8709(2) 0.54478(7) 0.83195(14) 0.0155(3) Uani 1 1 d . . . . .
N6 N 0.6885(2) 0.69143(6) 0.78568(14) 0.0143(3) Uani 1 1 d . . . . .
N26 N 0.4197(3) 0.61822(7) 1.01218(15) 0.0163(3) Uani 1 1 d . . . . .
C21 C 0.5942(3) 0.61767(7) 0.57013(16) 0.0106(3) Uani 1 1 d . . . . .
C23 C 0.3518(3) 0.56312(7) 0.70159(15) 0.0105(4) Uani 1 1 d . . . . .
C25 C 0.7460(3) 0.57505(7) 0.80007(15) 0.0119(4) Uani 1 1 d . . . . .
C17 C 0.1226(3) 0.67075(8) 0.61845(17) 0.0159(4) Uani 1 1 d . . . . .
H17 H 0.075109 0.636744 0.612929 0.019 Uiso 1 1 calc R U . . .
C27 C 0.4574(3) 0.62169(7) 0.91469(17) 0.0118(4) Uani 1 1 d . . . . .
C13 C 0.3779(3) 0.72852(7) 0.68630(17) 0.0152(4) Uani 1 1 d . . . . .
C11 C 0.8784(3) 0.69454(9) 0.84858(18) 0.0207(4) Uani 1 1 d . . . . .
H11 H 0.949841 0.664061 0.872815 0.025 Uiso 1 1 calc R U . . .
C7 C 0.5872(3) 0.73498(8) 0.75110(17) 0.0171(4) Uani 1 1 d . . . . .
C16 C -0.0059(3) 0.70891(8) 0.5666(2) 0.0210(4) Uani 1 1 d . . . . .
H16 H -0.137881 0.701118 0.525139 0.025 Uiso 1 1 calc R U . . .
C14 C 0.2539(3) 0.76875(8) 0.6373(2) 0.0220(4) Uani 1 1 d . . . . .
H14 H 0.301631 0.802716 0.646011 0.026 Uiso 1 1 calc R U . . .
C8 C 0.6754(4) 0.78262(9) 0.7777(2) 0.0265(5) Uani 1 1 d . . . . .
H8 H 0.602515 0.812750 0.752014 0.032 Uiso 1 1 calc R U . . .
C10 C 0.9728(4) 0.74058(10) 0.8790(2) 0.0308(6) Uani 1 1 d . . . . .
H10 H 1.105901 0.741553 0.924683 0.037 Uiso 1 1 calc R U . . .
C15 C 0.0610(3) 0.75866(9) 0.5760(2) 0.0245(5) Uani 1 1 d . . . . .
H15 H -0.024435 0.785522 0.540911 0.029 Uiso 1 1 calc R U . . .
C9 C 0.8713(4) 0.78529(10) 0.8423(2) 0.0330(6) Uani 1 1 d . . . . .
H9 H 0.934619 0.817239 0.861076 0.040 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C25 1.963(2) . ?
Ru1 C23 1.9741(19) . ?
Ru1 C21 2.0387(18) . ?
Ru1 C27 2.0496(19) . ?
Ru1 N6 2.1210(16) . ?
Ru1 N12 2.1240(16) . ?
Ca2 O18 2.3753(15) . ?
Ca2 O3 2.3877(14) . ?
Ca2 O5 2.4091(15) . ?
Ca2 O4 2.4443(14) . ?
Ca2 O19 2.4507(15) . ?
Ca2 N22 2.4703(17) . ?
Ca2 N24 2.4976(17) 1_455 ?
O3 H3A 0.866(15) . ?
O3 H3B 0.787(15) . ?
O4 H4A 0.829(15) . ?
O4 H4B 0.836(15) . ?
O5 H5A 0.837(15) . ?
O5 H5B 0.821(15) . ?
N12 C17 1.343(3) . ?
N12 C13 1.363(2) . ?
O18 H18A 0.794(15) . ?
O18 H18B 0.846(15) . ?
O19 H19A 0.821(15) . ?
O19 H19B 0.839(15) . ?
N20 C21 1.164(2) . ?
N22 C23 1.161(2) . ?
N24 C25 1.170(3) . ?
N6 C11 1.349(3) . ?
N6 C7 1.355(3) . ?
N26 C27 1.156(2) . ?
C17 C16 1.383(3) . ?
C17 H17 0.9500 . ?
C13 C14 1.398(3) . ?
C13 C7 1.478(3) . ?
C11 C10 1.383(3) . ?
C11 H11 0.9500 . ?
C7 C8 1.398(3) . ?
C16 C15 1.384(3) . ?
C16 H16 0.9500 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C8 C9 1.389(4) . ?
C8 H8 0.9500 . ?
C10 C9 1.386(4) . ?
C10 H10 0.9500 . ?
C15 H15 0.9500 . ?
C9 H9 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
C25 Ru1 C23 87.26(8) . . ?
C25 Ru1 C21 88.22(7) . . ?
C23 Ru1 C21 88.28(7) . . ?
C25 Ru1 C27 89.11(7) . . ?
C23 Ru1 C27 87.72(7) . . ?
C21 Ru1 C27 175.29(7) . . ?
C25 Ru1 N6 98.25(7) . . ?
C23 Ru1 N6 174.10(7) . . ?
C21 Ru1 N6 93.97(7) . . ?
C27 Ru1 N6 90.25(7) . . ?
C25 Ru1 N12 174.54(7) . . ?
C23 Ru1 N12 97.68(7) . . ?
C21 Ru1 N12 89.60(6) . . ?
C27 Ru1 N12 93.40(7) . . ?
N6 Ru1 N12 76.91(6) . . ?
O18 Ca2 O3 121.10(5) . . ?
O18 Ca2 O5 80.51(5) . . ?
O3 Ca2 O5 73.66(5) . . ?
O18 Ca2 O4 77.95(5) . . ?
O3 Ca2 O4 142.83(5) . . ?
O5 Ca2 O4 79.40(5) . . ?
O18 Ca2 O19 81.85(5) . . ?
O3 Ca2 O19 71.93(5) . . ?
O5 Ca2 O19 124.71(5) . . ?
O4 Ca2 O19 145.22(5) . . ?
O18 Ca2 N22 154.02(5) . . ?
O3 Ca2 N22 79.93(5) . . ?
O5 Ca2 N22 92.61(5) . . ?
O4 Ca2 N22 76.16(5) . . ?
O19 Ca2 N22 121.65(6) . . ?
O18 Ca2 N24 92.12(6) . 1_455 ?
O3 Ca2 N24 126.85(5) . 1_455 ?
O5 Ca2 N24 158.23(5) . 1_455 ?
O4 Ca2 N24 79.03(5) . 1_455 ?
O19 Ca2 N24 73.71(5) . 1_455 ?
N22 Ca2 N24 85.10(6) . 1_455 ?
Ca2 O3 H3A 115.9(13) . . ?
Ca2 O3 H3B 126.0(16) . . ?
H3A O3 H3B 112(2) . . ?
Ca2 O4 H4A 121.8(15) . . ?
Ca2 O4 H4B 120.3(14) . . ?
H4A O4 H4B 106(2) . . ?
Ca2 O5 H5A 117.6(15) . . ?
Ca2 O5 H5B 119.8(15) . . ?
H5A O5 H5B 106(2) . . ?
C17 N12 C13 118.41(17) . . ?
C17 N12 Ru1 125.31(13) . . ?
C13 N12 Ru1 116.08(13) . . ?
Ca2 O18 H18A 126.9(16) . . ?
Ca2 O18 H18B 118.3(15) . . ?
H18A O18 H18B 104(2) . . ?
Ca2 O19 H19A 130.4(16) . . ?
Ca2 O19 H19B 126.1(15) . . ?
H19A O19 H19B 103(2) . . ?
C23 N22 Ca2 145.94(14) . . ?
C25 N24 Ca2 142.85(13) . 1_655 ?
C11 N6 C7 118.72(18) . . ?
C11 N6 Ru1 124.96(15) . . ?
C7 N6 Ru1 116.26(13) . . ?
N20 C21 Ru1 175.60(16) . . ?
N22 C23 Ru1 178.37(15) . . ?
N24 C25 Ru1 176.88(16) . . ?
N12 C17 C16 122.96(19) . . ?
N12 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
N26 C27 Ru1 176.29(17) . . ?
N12 C13 C14 121.22(19) . . ?
N12 C13 C7 115.02(17) . . ?
C14 C13 C7 123.76(19) . . ?
N6 C11 C10 122.3(2) . . ?
N6 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
N6 C7 C8 121.7(2) . . ?
N6 C7 C13 115.55(17) . . ?
C8 C7 C13 122.8(2) . . ?
C17 C16 C15 118.9(2) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.6 . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C9 C8 C7 119.0(2) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C11 C10 C9 119.4(2) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C16 C15 C14 119.1(2) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C10 C9 C8 118.9(2) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?

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
C13 N12 C17 C16 1.3(3) . . . . ?
Ru1 N12 C17 C16 -173.36(15) . . . . ?
C17 N12 C13 C14 -0.3(3) . . . . ?
Ru1 N12 C13 C14 174.86(14) . . . . ?
C17 N12 C13 C7 -179.98(16) . . . . ?
Ru1 N12 C13 C7 -4.8(2) . . . . ?
C7 N6 C11 C10 0.1(3) . . . . ?
Ru1 N6 C11 C10 -177.03(15) . . . . ?
C11 N6 C7 C8 0.8(3) . . . . ?
Ru1 N6 C7 C8 178.16(15) . . . . ?
C11 N6 C7 C13 -178.00(16) . . . . ?
Ru1 N6 C7 C13 -0.6(2) . . . . ?
N12 C13 C7 N6 3.6(2) . . . . ?
C14 C13 C7 N6 -176.07(18) . . . . ?
N12 C13 C7 C8 -175.19(18) . . . . ?
C14 C13 C7 C8 5.2(3) . . . . ?
N12 C17 C16 C15 -1.1(3) . . . . ?
N12 C13 C14 C15 -0.9(3) . . . . ?
C7 C13 C14 C15 178.73(19) . . . . ?
N6 C7 C8 C9 -0.6(3) . . . . ?
C13 C7 C8 C9 178.05(19) . . . . ?
N6 C11 C10 C9 -1.1(3) . . . . ?
C17 C16 C15 C14 -0.2(3) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
C11 C10 C9 C8 1.2(3) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?

_refine_diff_density_max         0.545
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.098



####################################################################### 
# 
# 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_Sr-Rubpy-CN4
_database_code_depnum_ccdc_archive 'CCDC 2108661'
loop_
_audit_author_name
_audit_author_address
'Akiko Sekine'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            Tetracyanorutenium(II)
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H20 N6 O6 Ru Sr'
_chemical_formula_weight         557.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   6.5582(3)
_cell_length_b                   11.2775(5)
_cell_length_c                   13.6233(6)
_cell_angle_alpha                87.538(3)
_cell_angle_beta                 77.166(4)
_cell_angle_gamma                89.309(4)
_cell_volume                     981.50(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    14240
_cell_measurement_theta_min      2.419
_cell_measurement_theta_max      31.785

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.076
_exptl_absorpt_coefficient_mu    3.531
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.19a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            14240
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.419
_diffrn_reflns_theta_max         31.785
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.812
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5440
_reflns_number_gt                4711
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+0.4134P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5440
_refine_ls_number_parameters     290
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0624
_refine_ls_wR_factor_gt          0.0600
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.180
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.65977(3) 0.74878(2) 0.22774(2) 0.00659(6) Uani 1 1 d . . . . .
N1 N 0.2814(3) 0.84670(17) 0.38974(15) 0.0133(4) Uani 1 1 d . . . . .
Sr2 Sr -0.02522(3) 0.76289(2) 0.53962(2) 0.00740(6) Uani 1 1 d D . . . .
O3 O -0.4178(3) 0.68185(15) 0.60093(13) 0.0133(3) Uani 1 1 d D . . . .
H3A H -0.448(4) 0.635(2) 0.6500(16) 0.020 Uiso 1 1 d D U . . .
H3B H -0.479(4) 0.657(2) 0.5573(17) 0.020 Uiso 1 1 d D U . . .
O4 O 0.2797(3) 0.59443(15) 0.49327(13) 0.0133(4) Uani 1 1 d D . . . .
H4A H 0.328(4) 0.593(2) 0.4314(13) 0.020 Uiso 1 1 d D U . . .
H4B H 0.235(4) 0.5266(15) 0.514(2) 0.020 Uiso 1 1 d D U . . .
O5 O 0.2586(3) 0.85082(15) 0.62160(13) 0.0146(4) Uani 1 1 d D . . . .
H5A H 0.373(3) 0.815(2) 0.621(2) 0.022 Uiso 1 1 d D U . . .
H5B H 0.226(4) 0.878(2) 0.6788(15) 0.022 Uiso 1 1 d D U . . .
O6 O -0.0325(3) 0.60872(15) 0.68811(13) 0.0149(4) Uani 1 1 d D . . . .
H6A H -0.148(3) 0.580(2) 0.7141(19) 0.022 Uiso 1 1 d D U . . .
H6B H 0.047(4) 0.5514(19) 0.6744(19) 0.022 Uiso 1 1 d D U . . .
O7 O -0.1920(3) 0.90703(15) 0.67850(13) 0.0132(4) Uani 1 1 d D . . . .
H7A H -0.118(4) 0.931(2) 0.7143(18) 0.020 Uiso 1 1 d D U . . .
H7B H -0.249(4) 0.9654(19) 0.6580(18) 0.020 Uiso 1 1 d D U . . .
O8 O -0.2660(3) 0.91151(15) 0.47138(13) 0.0170(4) Uani 1 1 d D . . . .
H8A H -0.266(5) 0.9816(14) 0.473(2) 0.025 Uiso 1 1 d D U . . .
H8B H -0.323(5) 0.889(2) 0.424(2) 0.025 Uiso 1 1 d D U . . .
N11 N 0.4226(3) 0.50132(18) 0.24863(15) 0.0140(4) Uani 1 1 d . . . . .
N13 N -0.1405(3) 0.63216(17) 0.39835(14) 0.0108(4) Uani 1 1 d . . . . .
N15 N 0.9017(3) 0.99709(18) 0.21606(15) 0.0124(4) Uani 1 1 d . . . . .
C24 C 0.8650(4) 0.7133(2) 0.01252(17) 0.0108(5) Uani 1 1 d . . . . .
C25 C 1.0087(4) 0.6775(2) -0.07225(18) 0.0135(5) Uani 1 1 d . . . . .
H25 H 0.985336 0.695226 -0.137667 0.016 Uiso 1 1 calc R U . . .
C18 C 0.6138(4) 0.8104(2) -0.08193(18) 0.0133(5) Uani 1 1 d . . . . .
H18 H 0.701852 0.790805 -0.144458 0.016 Uiso 1 1 calc R U . . .
C17 C 0.6708(4) 0.7781(2) 0.00839(17) 0.0096(4) Uani 1 1 d . . . . .
C27 C 1.2177(4) 0.5922(2) 0.03541(18) 0.0138(5) Uani 1 1 d . . . . .
H27 H 1.338094 0.549676 0.045095 0.017 Uiso 1 1 calc R U . . .
C28 C 1.0715(4) 0.63139(19) 0.11716(18) 0.0112(5) Uani 1 1 d . . . . .
H28 H 1.095839 0.616782 0.182802 0.013 Uiso 1 1 calc R U . . .
C19 C 0.4282(4) 0.8713(2) -0.07987(19) 0.0153(5) Uani 1 1 d . . . . .
H19 H 0.388611 0.894766 -0.140855 0.018 Uiso 1 1 calc R U . . .
C21 C 0.3647(4) 0.8634(2) 0.10004(18) 0.0119(5) Uani 1 1 d . . . . .
H21 H 0.277453 0.881647 0.163131 0.014 Uiso 1 1 calc R U . . .
C20 C 0.3010(4) 0.8976(2) 0.01229(19) 0.0135(5) Uani 1 1 d . . . . .
H20 H 0.172142 0.938261 0.015436 0.016 Uiso 1 1 calc R U . . .
C26 C 1.1863(4) 0.6158(2) -0.06063(19) 0.0161(5) Uani 1 1 d . . . . .
H26 H 1.285212 0.589999 -0.117822 0.019 Uiso 1 1 calc R U . . .
N22 N 0.5468(3) 0.80514(16) 0.09879(14) 0.0087(4) Uani 1 1 d . . . . .
N23 N 0.8964(3) 0.68931(16) 0.10740(14) 0.0077(4) Uani 1 1 d . . . . .
C14 C -0.2105(4) 0.68023(19) 0.33652(17) 0.0089(4) Uani 1 1 d . . . . .
C16 C 0.8159(4) 0.9072(2) 0.22005(16) 0.0093(4) Uani 1 1 d . . . . .
C12 C 0.5063(4) 0.5916(2) 0.23772(16) 0.0099(5) Uani 1 1 d . . . . .
C10 C 0.4221(4) 0.81201(19) 0.32994(17) 0.0095(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C14 1.991(2) 1_655 ?
Ru1 C10 1.993(2) . ?
Ru1 C12 2.033(2) . ?
Ru1 C16 2.057(2) . ?
Ru1 N23 2.1178(19) . ?
Ru1 N22 2.1237(19) . ?
N1 C10 1.163(3) . ?
N1 Sr2 2.676(2) . ?
Sr2 O8 2.5733(17) . ?
Sr2 O7 2.5924(17) . ?
Sr2 O5 2.5998(18) . ?
Sr2 O6 2.6028(17) . ?
Sr2 O3 2.6825(18) . ?
Sr2 N13 2.7140(19) . ?
Sr2 O4 2.7307(17) . ?
O3 H3A 0.823(16) . ?
O3 H3B 0.847(16) . ?
O4 H4A 0.833(16) . ?
O4 H4B 0.837(16) . ?
O5 H5A 0.846(16) . ?
O5 H5B 0.833(16) . ?
O6 H6A 0.827(17) . ?
O6 H6B 0.827(16) . ?
O7 H7A 0.816(16) . ?
O7 H7B 0.821(16) . ?
O8 H8A 0.792(16) . ?
O8 H8B 0.864(16) . ?
N11 C12 1.151(3) . ?
N13 C14 1.158(3) . ?
N15 C16 1.159(3) . ?
C24 N23 1.369(3) . ?
C24 C25 1.390(3) . ?
C24 C17 1.471(3) . ?
C25 C26 1.385(4) . ?
C25 H25 0.9500 . ?
C18 C19 1.386(4) . ?
C18 C17 1.396(3) . ?
C18 H18 0.9500 . ?
C17 N22 1.361(3) . ?
C27 C28 1.383(3) . ?
C27 C26 1.383(4) . ?
C27 H27 0.9500 . ?
C28 N23 1.344(3) . ?
C28 H28 0.9500 . ?
C19 C20 1.386(4) . ?
C19 H19 0.9500 . ?
C21 N22 1.353(3) . ?
C21 C20 1.390(3) . ?
C21 H21 0.9500 . ?
C20 H20 0.9500 . ?
C26 H26 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
C14 Ru1 C10 90.62(9) 1_655 . ?
C14 Ru1 C12 85.98(9) 1_655 . ?
C10 Ru1 C12 89.16(9) . . ?
C14 Ru1 C16 93.11(9) 1_655 . ?
C10 Ru1 C16 90.51(9) . . ?
C12 Ru1 C16 179.04(8) . . ?
C14 Ru1 N23 95.44(8) 1_655 . ?
C10 Ru1 N23 173.94(8) . . ?
C12 Ru1 N23 91.16(8) . . ?
C16 Ru1 N23 89.26(8) . . ?
C14 Ru1 N22 172.20(8) 1_655 . ?
C10 Ru1 N22 96.68(8) . . ?
C12 Ru1 N22 91.37(8) . . ?
C16 Ru1 N22 89.57(8) . . ?
N23 Ru1 N22 77.26(7) . . ?
C10 N1 Sr2 139.56(17) . . ?
O8 Sr2 O7 70.07(5) . . ?
O8 Sr2 O5 116.95(6) . . ?
O7 Sr2 O5 69.30(6) . . ?
O8 Sr2 O6 140.56(6) . . ?
O7 Sr2 O6 85.21(5) . . ?
O5 Sr2 O6 79.48(6) . . ?
O8 Sr2 N1 86.29(6) . . ?
O7 Sr2 N1 117.69(6) . . ?
O5 Sr2 N1 72.79(6) . . ?
O6 Sr2 N1 133.02(6) . . ?
O8 Sr2 O3 72.66(6) . . ?
O7 Sr2 O3 76.94(6) . . ?
O5 Sr2 O3 137.21(5) . . ?
O6 Sr2 O3 72.09(5) . . ?
N1 Sr2 O3 148.83(6) . . ?
O8 Sr2 N13 79.47(6) . . ?
O7 Sr2 N13 139.01(6) . . ?
O5 Sr2 N13 151.43(6) . . ?
O6 Sr2 N13 102.94(6) . . ?
N1 Sr2 N13 86.00(6) . . ?
O3 Sr2 N13 68.04(6) . . ?
O8 Sr2 O4 146.20(5) . . ?
O7 Sr2 O4 142.43(5) . . ?
O5 Sr2 O4 80.01(5) . . ?
O6 Sr2 O4 67.87(5) . . ?
N1 Sr2 O4 70.47(6) . . ?
O3 Sr2 O4 116.02(5) . . ?
N13 Sr2 O4 74.87(6) . . ?
Sr2 O3 H3A 120.2(18) . . ?
Sr2 O3 H3B 118.6(17) . . ?
H3A O3 H3B 106(3) . . ?
Sr2 O4 H4A 111.8(16) . . ?
Sr2 O4 H4B 111.6(17) . . ?
H4A O4 H4B 108(3) . . ?
Sr2 O5 H5A 121.2(17) . . ?
Sr2 O5 H5B 120.7(18) . . ?
H5A O5 H5B 104(3) . . ?
Sr2 O6 H6A 115.9(17) . . ?
Sr2 O6 H6B 114.8(17) . . ?
H6A O6 H6B 105(3) . . ?
Sr2 O7 H7A 117.3(18) . . ?
Sr2 O7 H7B 114.4(17) . . ?
H7A O7 H7B 107(3) . . ?
Sr2 O8 H8A 127.6(19) . . ?
Sr2 O8 H8B 117.8(16) . . ?
H8A O8 H8B 111(3) . . ?
C14 N13 Sr2 118.90(16) . . ?
N23 C24 C25 121.1(2) . . ?
N23 C24 C17 115.1(2) . . ?
C25 C24 C17 123.8(2) . . ?
C26 C25 C24 119.5(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C19 C18 C17 119.6(2) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
N22 C17 C18 121.1(2) . . ?
N22 C17 C24 116.0(2) . . ?
C18 C17 C24 122.9(2) . . ?
C28 C27 C26 119.1(2) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
N23 C28 C27 122.6(2) . . ?
N23 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C20 C19 C18 119.1(2) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
N22 C21 C20 122.3(2) . . ?
N22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C19 C20 C21 119.0(2) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C27 C26 C25 119.1(2) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C21 N22 C17 118.8(2) . . ?
C21 N22 Ru1 125.57(16) . . ?
C17 N22 Ru1 115.65(15) . . ?
C28 N23 C24 118.5(2) . . ?
C28 N23 Ru1 125.46(15) . . ?
C24 N23 Ru1 116.03(15) . . ?
N13 C14 Ru1 174.9(2) . 1_455 ?
N15 C16 Ru1 179.2(2) . . ?
N11 C12 Ru1 176.0(2) . . ?
N1 C10 Ru1 178.6(2) . . ?

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
N23 C24 C25 C26 0.4(4) . . . . ?
C17 C24 C25 C26 -179.4(2) . . . . ?
C19 C18 C17 N22 0.1(4) . . . . ?
C19 C18 C17 C24 179.9(2) . . . . ?
N23 C24 C17 N22 -0.4(3) . . . . ?
C25 C24 C17 N22 179.3(2) . . . . ?
N23 C24 C17 C18 179.7(2) . . . . ?
C25 C24 C17 C18 -0.5(4) . . . . ?
C26 C27 C28 N23 1.7(4) . . . . ?
C17 C18 C19 C20 -0.9(4) . . . . ?
C18 C19 C20 C21 0.9(4) . . . . ?
N22 C21 C20 C19 -0.1(4) . . . . ?
C28 C27 C26 C25 -0.3(4) . . . . ?
C24 C25 C26 C27 -0.7(4) . . . . ?
C20 C21 N22 C17 -0.6(3) . . . . ?
C20 C21 N22 Ru1 180.00(17) . . . . ?
C18 C17 N22 C21 0.6(3) . . . . ?
C24 C17 N22 C21 -179.2(2) . . . . ?
C18 C17 N22 Ru1 -179.94(18) . . . . ?
C24 C17 N22 Ru1 0.2(3) . . . . ?
C27 C28 N23 C24 -1.9(3) . . . . ?
C27 C28 N23 Ru1 178.31(17) . . . . ?
C25 C24 N23 C28 0.9(3) . . . . ?
C17 C24 N23 C28 -179.3(2) . . . . ?
C25 C24 N23 Ru1 -179.35(18) . . . . ?
C17 C24 N23 Ru1 0.4(3) . . . . ?

_refine_diff_density_max         0.536
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.125



