# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_2
_database_code_depnum_ccdc_archive 'CCDC 2178195'
loop_
_audit_author_name
_audit_author_address
'Weixing Liu'
;nankai university
China
;
_audit_update_record             
;
2022-06-10 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_audit_creation_date             2021-09-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H28 N6 O6 Ru Zn'
_chemical_formula_sum            'C48 H35 N7 O7 Ru Zn'
_chemical_formula_weight         988.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn 0.2839 1.4301 '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                   17.0019(6)
_cell_length_b                   16.1026(11)
_cell_length_c                   17.2680(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.589(4)
_cell_angle_gamma                90
_cell_volume                     4661.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3335
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      24.3540
_cell_measurement_theta_min      3.6170
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.1335
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.824
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28825
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.969
_diffrn_reflns_theta_min         3.483
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  48.00   1.00   30.00    --   -9.30  77.00 120.00   99
  2  ω    -55.00  80.00   1.00   30.00    --   -9.30  38.00-120.00  135
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0032141000
_diffrn_orient_matrix_UB_12      0.0426251000
_diffrn_orient_matrix_UB_13      -0.0095569000
_diffrn_orient_matrix_UB_21      0.0088809000
_diffrn_orient_matrix_UB_22      -0.0112589000
_diffrn_orient_matrix_UB_23      -0.0372952000
_diffrn_orient_matrix_UB_31      -0.0411964000
_diffrn_orient_matrix_UB_32      0.0007628000
_diffrn_orient_matrix_UB_33      -0.0159225000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6703
_reflns_number_total             11174
_reflns_odcompleteness_completeness 98.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         11174
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.0970
_refine_ls_restrained_S_all      1.061
_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)+(0.0710P)²+13.7667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.2081
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C00Z) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
3.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00S(H00S), C00X(H00X), C00Y(H00Y), C013(H013), C014(H014),
 C016(H016), C017(H017), C01A(H01A), C01C(H01C), C01D(H01D), C01E(H01E),
 C01F(H01F), C01G(H01G), C01I(H01I), C01J(H01J), C01K(H01K), C01M(H01M),
 C01N(H01N), C01P(H01P), C01S(H01S), C01U(H01U)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Ru01 Ru 0.74627(3) 0.76865(4) 0.14943(3) 0.03181(17) Uani 1 1 d . . . . .
Zn02 Zn -0.00987(4) 0.65059(6) -0.06397(5) 0.0431(3) Uani 1 1 d . . . . .
N003 N 0.6292(3) 0.7701(4) 0.1129(3) 0.0384(14) Uani 1 1 d . . . . .
N004 N 0.7115(3) 0.8626(3) 0.2182(3) 0.0313(13) Uani 1 1 d . . . . .
N005 N 0.8627(3) 0.7666(4) 0.1838(3) 0.0328(13) Uani 1 1 d . . . . .
O006 O 1.3866(3) 0.7897(5) 0.4231(3) 0.072(2) Uani 1 1 d . . . . .
N007 N 0.7342(3) 0.6745(4) 0.0667(3) 0.0352(14) Uani 1 1 d . . . . .
O008 O 0.0965(2) 0.6895(4) -0.0622(3) 0.0551(15) Uani 1 1 d . . . . .
O009 O 0.0168(3) 0.4035(4) -0.0425(3) 0.0556(14) Uani 1 1 d . . . . .
N00A N 0.7827(3) 0.8501(4) 0.0707(3) 0.0369(14) Uani 1 1 d . . . . .
N00B N 0.7560(3) 0.6869(4) 0.2431(3) 0.0323(13) Uani 1 1 d . . . . .
O00C O 0.0035(3) 0.5292(4) -0.0958(3) 0.0567(15) Uani 1 1 d . . . . .
O00D O 0.0800(3) 0.7993(4) 0.0115(3) 0.0629(17) Uani 1 1 d . . . . .
C00E C 0.5973(3) 0.7154(5) 0.0574(4) 0.0359(17) Uani 1 1 d . . . . .
C00F C 0.8511(4) 0.6245(5) 0.3463(4) 0.0399(18) Uani 1 1 d . . . . .
H00F H 0.9033 0.6188 0.3723 0.048 Uiso 1 1 calc R U . . .
O00H O 1.4093(3) 0.8343(5) 0.3090(4) 0.095(3) Uani 1 1 d . . . . .
C00I C 0.8331(3) 0.6747(5) 0.2823(4) 0.0369(17) Uani 1 1 d . . . . .
C00J C 0.5842(3) 0.8240(5) 0.1461(4) 0.0372(17) Uani 1 1 d . . . . .
C00K C 0.7277(4) 0.9675(5) 0.3172(4) 0.0402(18) Uani 1 1 d . . . . .
H00K H 0.7617 0.9986 0.3540 0.048 Uiso 1 1 calc R U . . .
C00L C 0.8635(4) 0.8575(5) 0.0771(4) 0.0415(18) Uani 1 1 d . . . . .
C00M C 0.7888(4) 0.5823(5) 0.3714(4) 0.0439(18) Uani 1 1 d . . . . .
H00M H 0.7993 0.5462 0.4139 0.053 Uiso 1 1 calc R U . . .
C00N C 0.6467(4) 0.9798(5) 0.3075(4) 0.0436(18) Uani 1 1 d . . . . .
H00N H 0.6251 1.0187 0.3378 0.052 Uiso 1 1 calc R U . . .
C00O C 0.7581(4) 0.9093(5) 0.2724(4) 0.0368(17) Uani 1 1 d . . . . .
H00O H 0.8131 0.9017 0.2796 0.044 Uiso 1 1 calc R U . . .
C00P C 0.7922(4) 0.6285(5) 0.0452(4) 0.0387(18) Uani 1 1 d . . . . .
H00P H 0.8448 0.6395 0.0674 0.046 Uiso 1 1 calc R U . . .
C00Q C 0.5163(3) 0.7163(5) 0.0299(4) 0.0401(18) Uani 1 1 d . . . . .
H00Q H 0.4947 0.6800 -0.0099 0.048 Uiso 1 1 calc R U . . .
C00R C 0.9104(4) 0.8098(5) 0.1425(4) 0.0374(16) Uani 1 1 d . . . . .
C00S C 0.5029(3) 0.8257(5) 0.1205(4) 0.0372(17) Uani 1 1 d . . . . .
H00S H 0.4717 0.8634 0.1428 0.045 Uiso 1 1 calc R U . . .
C00T C 0.4664(3) 0.7719(5) 0.0619(4) 0.0330(15) Uani 1 1 d . . . . .
C00U C 0.8933(3) 0.7203(4) 0.2472(4) 0.0324(15) Uani 1 1 d . . . . .
C00V C 0.6561(3) 0.6612(5) 0.0316(4) 0.0417(19) Uani 1 1 d . . . . .
C00W C 0.6304(3) 0.8760(5) 0.2075(4) 0.0358(17) Uani 1 1 d . . . . .
C00X C 0.7119(4) 0.5935(5) 0.3338(4) 0.0436(19) Uani 1 1 d . . . . .
H00X H 0.6700 0.5659 0.3511 0.052 Uiso 1 1 calc R U . . .
C00Y C 0.6975(4) 0.6461(5) 0.2703(4) 0.0390(17) Uani 1 1 d . . . . .
H00Y H 0.6452 0.6537 0.2453 0.047 Uiso 1 1 calc R U . . .
C00Z C 1.2759(4) 0.7898(5) 0.3196(4) 0.0413(18) Uani 1 1 d . U . . .
C010 C 0.1221(4) 0.7505(5) -0.0173(4) 0.045(2) Uani 1 1 d . . . . .
C011 C 0.3784(3) 0.7692(5) 0.0369(4) 0.0380(17) Uani 1 1 d . . . . .
C012 C 0.0051(4) 0.4814(6) -0.0406(5) 0.049(2) Uani 1 1 d . . . . .
C013 C 1.2269(4) 0.7538(6) 0.3625(4) 0.054(2) Uani 1 1 d . . . . .
H013 H 1.2478 0.7338 0.4122 0.065 Uiso 1 1 calc R U . . .
C014 C 0.9756(3) 0.7208(4) 0.2735(4) 0.0364(17) Uani 1 1 d . . . . .
H014 H 0.9971 0.6907 0.3180 0.044 Uiso 1 1 calc R U . . .
C015 C 1.3639(4) 0.8059(6) 0.3509(6) 0.061(2) Uani 1 1 d . . . . .
C016 C 0.7368(4) 0.8938(5) 0.0144(4) 0.0413(18) Uani 1 1 d . . . . .
H016 H 0.6817 0.8889 0.0094 0.050 Uiso 1 1 calc R U . . .
C017 C 0.5978(4) 0.9334(5) 0.2517(4) 0.0440(19) Uani 1 1 d . . . . .
H017 H 0.5429 0.9410 0.2442 0.053 Uiso 1 1 calc R U . . .
C018 C 1.0259(4) 0.7668(5) 0.2326(4) 0.0433(18) Uani 1 1 d . . . . .
C019 C 0.2120(3) 0.7583(5) -0.0022(4) 0.0383(18) Uani 1 1 d . . . . .
C01A C 0.3299(4) 0.8303(5) 0.0583(5) 0.049(2) Uani 1 1 d . . . . .
H01A H 0.3533 0.8757 0.0866 0.059 Uiso 1 1 calc R U . . .
C01B C 1.1136(4) 0.7725(5) 0.2623(4) 0.0422(17) Uani 1 1 d . . . . .
C01C C 0.6986(4) 0.5496(6) -0.0426(5) 0.062(3) Uani 1 1 d . . . . .
H01C H 0.6865 0.5057 -0.0776 0.074 Uiso 1 1 calc R U . . .
C01D C 0.8978(4) 0.9079(5) 0.0285(5) 0.051(2) Uani 1 1 d . . . . .
H01D H 0.9530 0.9117 0.0335 0.061 Uiso 1 1 calc R U . . .
C01E C 0.9925(3) 0.8098(5) 0.1656(4) 0.0409(18) Uani 1 1 d . . . . .
H01E H 1.0250 0.8384 0.1364 0.049 Uiso 1 1 calc R U . . .
C01F C 0.2593(4) 0.6986(5) -0.0260(4) 0.048(2) Uani 1 1 d . . . . .
H01F H 0.2365 0.6538 -0.0556 0.058 Uiso 1 1 calc R U . . .
C01G C 0.7675(4) 0.9450(6) -0.0360(5) 0.057(2) Uani 1 1 d . . . . .
H01G H 0.7338 0.9738 -0.0749 0.069 Uiso 1 1 calc R U . . .
C01I C 0.6389(4) 0.5995(6) -0.0238(4) 0.053(2) Uani 1 1 d . . . . .
H01I H 0.5866 0.5916 -0.0487 0.064 Uiso 1 1 calc R U . . .
C01J C 0.2475(4) 0.8269(5) 0.0395(5) 0.049(2) Uani 1 1 d . . . . .
H01J H 0.2163 0.8696 0.0544 0.058 Uiso 1 1 calc R U . . .
C01K C 0.3421(4) 0.7043(5) -0.0062(5) 0.052(2) Uani 1 1 d . . . . .
H01K H 0.3736 0.6628 -0.0226 0.062 Uiso 1 1 calc R U . . .
C01M C 1.1469(4) 0.7454(6) 0.3357(5) 0.063(3) Uani 1 1 d . . . . .
H01M H 1.1146 0.7209 0.3678 0.075 Uiso 1 1 calc R U . . .
C01N C 0.7766(4) 0.5652(6) -0.0090(4) 0.052(2) Uani 1 1 d . . . . .
H01N H 0.8179 0.5335 -0.0226 0.062 Uiso 1 1 calc R U . . .
C01P C 0.8486(4) 0.9536(6) -0.0285(5) 0.065(3) Uani 1 1 d . . . . .
H01P H 0.8706 0.9896 -0.0613 0.078 Uiso 1 1 calc R U . . .
C01S C 1.1643(5) 0.8051(8) 0.2169(6) 0.098(4) Uani 1 1 d . . . . .
H01S H 1.1438 0.8216 0.1659 0.118 Uiso 1 1 calc R U . . .
C01U C 1.2451(4) 0.8146(8) 0.2439(6) 0.094(4) Uani 1 1 d . . . . .
H01U H 1.2782 0.8372 0.2117 0.113 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
Ru01 N003 1.986(5) . ?
Ru01 N004 2.070(6) . ?
Ru01 N005 1.969(5) . ?
Ru01 N007 2.070(6) . ?
Ru01 N00A 2.057(6) . ?
Ru01 N00B 2.071(6) . ?
Zn02 O006 1.986(5) 4_475 ?
Zn02 O008 1.909(4) . ?
Zn02 O009 2.056(6) 3_565 ?
Zn02 O00C 2.054(6) . ?
Zn02 O00H 2.400(7) 4_475 ?
Zn02 C015 2.492(7) 4_475 ?
N003 C00E 1.348(8) . ?
N003 C00J 1.347(8) . ?
N004 C00O 1.351(8) . ?
N004 C00W 1.376(7) . ?
N005 C00R 1.358(8) . ?
N005 C00U 1.355(8) . ?
O006 Zn02 1.986(5) 4_776 ?
O006 C015 1.271(10) . ?
N007 C00P 1.334(8) . ?
N007 C00V 1.381(7) . ?
O008 C010 1.283(9) . ?
O009 Zn02 2.056(6) 3_565 ?
O009 C012 1.272(10) . ?
N00A C00L 1.364(7) . ?
N00A C016 1.340(8) . ?
N00B C00I 1.386(8) . ?
N00B C00Y 1.340(8) . ?
O00C C012 1.221(10) . ?
O00D C010 1.224(9) . ?
C00E C00Q 1.378(8) . ?
C00E C00V 1.452(9) . ?
C00F H00F 0.9300 . ?
C00F C00I 1.362(9) . ?
C00F C00M 1.386(9) . ?
O00H Zn02 2.400(7) 4_776 ?
O00H C015 1.230(11) . ?
C00I C00U 1.471(9) . ?
C00J C00S 1.379(8) . ?
C00J C00W 1.470(9) . ?
C00K H00K 0.9300 . ?
C00K C00N 1.374(9) . ?
C00K C00O 1.370(10) . ?
C00L C00R 1.484(9) . ?
C00L C01D 1.367(10) . ?
C00M H00M 0.9300 . ?
C00M C00X 1.371(9) . ?
C00N H00N 0.9300 . ?
C00N C017 1.381(10) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C01N 1.379(10) . ?
C00Q H00Q 0.9300 . ?
C00Q C00T 1.410(9) . ?
C00R C01E 1.387(8) . ?
C00S H00S 0.9300 . ?
C00S C00T 1.397(9) . ?
C00T C011 1.486(8) . ?
C00U C014 1.396(8) . ?
C00V C01I 1.376(10) . ?
C00W C017 1.374(10) . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.375(10) . ?
C00Y H00Y 0.9300 . ?
C00Z C013 1.337(10) . ?
C00Z C015 1.525(9) . ?
C00Z C01U 1.382(11) . ?
C010 C019 1.512(8) . ?
C011 C01A 1.373(10) . ?
C011 C01K 1.369(10) . ?
C012 C012 1.562(15) 3_565 ?
C013 H013 0.9300 . ?
C013 C01M 1.369(9) . ?
C014 H014 0.9300 . ?
C014 C018 1.407(10) . ?
C015 Zn02 2.492(7) 4_776 ?
C016 H016 0.9300 . ?
C016 C01G 1.364(10) . ?
C017 H017 0.9300 . ?
C018 C01B 1.496(8) . ?
C018 C01E 1.386(10) . ?
C019 C01F 1.360(10) . ?
C019 C01J 1.400(10) . ?
C01A H01A 0.9300 . ?
C01A C01J 1.386(9) . ?
C01B C01M 1.370(10) . ?
C01B C01S 1.364(11) . ?
C01C H01C 0.9300 . ?
C01C C01I 1.376(10) . ?
C01C C01N 1.378(9) . ?
C01D H01D 0.9300 . ?
C01D C01P 1.392(11) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01F C01K 1.395(8) . ?
C01G H01G 0.9300 . ?
C01G C01P 1.371(10) . ?
C01I H01I 0.9300 . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01M H01M 0.9300 . ?
C01N H01N 0.9300 . ?
C01P H01P 0.9300 . ?
C01S H01S 0.9300 . ?
C01S C01U 1.384(10) . ?
C01U H01U 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N003 Ru01 N004 78.8(2) . . ?
N003 Ru01 N007 79.1(2) . . ?
N003 Ru01 N00A 100.3(2) . . ?
N003 Ru01 N00B 101.6(2) . . ?
N004 Ru01 N00B 90.6(2) . . ?
N005 Ru01 N003 179.0(2) . . ?
N005 Ru01 N004 102.0(2) . . ?
N005 Ru01 N007 100.1(2) . . ?
N005 Ru01 N00A 79.1(2) . . ?
N005 Ru01 N00B 79.0(2) . . ?
N007 Ru01 N004 157.91(18) . . ?
N007 Ru01 N00B 93.4(2) . . ?
N00A Ru01 N004 93.4(2) . . ?
N00A Ru01 N007 91.0(2) . . ?
N00A Ru01 N00B 158.10(18) . . ?
O006 Zn02 O009 97.1(2) 4_475 3_565 ?
O006 Zn02 O00C 124.5(3) 4_475 . ?
O006 Zn02 O00H 59.1(2) 4_475 4_475 ?
O006 Zn02 C015 30.4(3) 4_475 4_475 ?
O008 Zn02 O006 131.5(3) . 4_475 ?
O008 Zn02 O009 108.7(2) . 3_565 ?
O008 Zn02 O00C 99.8(2) . . ?
O008 Zn02 O00H 112.2(2) . 4_475 ?
O008 Zn02 C015 129.6(3) . 4_475 ?
O009 Zn02 O00H 138.7(2) 3_565 4_475 ?
O009 Zn02 C015 118.3(3) 3_565 4_475 ?
O00C Zn02 O009 82.0(2) . 3_565 ?
O00C Zn02 O00H 85.7(2) . 4_475 ?
O00C Zn02 C015 103.4(3) . 4_475 ?
O00H Zn02 C015 29.1(3) 4_475 4_475 ?
C00E N003 Ru01 118.8(4) . . ?
C00J N003 Ru01 118.9(4) . . ?
C00J N003 C00E 122.3(5) . . ?
C00O N004 Ru01 127.8(4) . . ?
C00O N004 C00W 117.8(6) . . ?
C00W N004 Ru01 114.4(4) . . ?
C00R N005 Ru01 119.5(4) . . ?
C00R N005 C00U 121.5(5) . . ?
C00U N005 Ru01 119.0(4) . . ?
C015 O006 Zn02 97.4(5) . 4_776 ?
C00P N007 Ru01 127.3(4) . . ?
C00P N007 C00V 119.5(6) . . ?
C00V N007 Ru01 113.2(4) . . ?
C010 O008 Zn02 119.2(4) . . ?
C012 O009 Zn02 111.2(5) . 3_565 ?
C00L N00A Ru01 114.3(4) . . ?
C016 N00A Ru01 127.7(4) . . ?
C016 N00A C00L 118.0(6) . . ?
C00I N00B Ru01 114.7(4) . . ?
C00Y N00B Ru01 128.2(4) . . ?
C00Y N00B C00I 117.1(6) . . ?
C012 O00C Zn02 112.4(5) . . ?
N003 C00E C00Q 119.9(6) . . ?
N003 C00E C00V 113.2(5) . . ?
C00Q C00E C00V 126.9(6) . . ?
C00I C00F H00F 121.2 . . ?
C00I C00F C00M 117.7(6) . . ?
C00M C00F H00F 121.2 . . ?
C015 O00H Zn02 79.6(5) . 4_776 ?
N00B C00I C00U 113.2(6) . . ?
C00F C00I N00B 123.1(6) . . ?
C00F C00I C00U 123.6(6) . . ?
N003 C00J C00S 119.1(6) . . ?
N003 C00J C00W 113.6(5) . . ?
C00S C00J C00W 127.4(7) . . ?
C00N C00K H00K 120.2 . . ?
C00O C00K H00K 120.2 . . ?
C00O C00K C00N 119.6(6) . . ?
N00A C00L C00R 115.0(6) . . ?
C01D C00L N00A 122.0(6) . . ?
C01D C00L C00R 123.0(6) . . ?
C00F C00M H00M 119.8 . . ?
C00X C00M C00F 120.3(7) . . ?
C00X C00M H00M 119.9 . . ?
C00K C00N H00N 120.6 . . ?
C00K C00N C017 118.8(7) . . ?
C017 C00N H00N 120.6 . . ?
N004 C00O C00K 122.6(6) . . ?
N004 C00O H00O 118.7 . . ?
C00K C00O H00O 118.7 . . ?
N007 C00P H00P 118.9 . . ?
N007 C00P C01N 122.1(6) . . ?
C01N C00P H00P 118.9 . . ?
C00E C00Q H00Q 119.9 . . ?
C00E C00Q C00T 120.3(6) . . ?
C00T C00Q H00Q 119.9 . . ?
N005 C00R C00L 111.8(5) . . ?
N005 C00R C01E 120.7(6) . . ?
C01E C00R C00L 127.4(6) . . ?
C00J C00S H00S 119.3 . . ?
C00J C00S C00T 121.4(6) . . ?
C00T C00S H00S 119.3 . . ?
C00Q C00T C011 120.7(6) . . ?
C00S C00T C00Q 117.0(5) . . ?
C00S C00T C011 122.2(6) . . ?
N005 C00U C00I 114.0(5) . . ?
N005 C00U C014 119.3(6) . . ?
C014 C00U C00I 126.7(6) . . ?
N007 C00V C00E 115.7(6) . . ?
N007 C00V C01I 119.6(6) . . ?
C01I C00V C00E 124.7(5) . . ?
N004 C00W C00J 114.3(6) . . ?
C017 C00W N004 121.2(6) . . ?
C017 C00W C00J 124.5(6) . . ?
C00M C00X H00X 120.4 . . ?
C00M C00X C00Y 119.2(6) . . ?
C00Y C00X H00X 120.4 . . ?
N00B C00Y C00X 122.5(6) . . ?
N00B C00Y H00Y 118.8 . . ?
C00X C00Y H00Y 118.8 . . ?
C013 C00Z C015 122.9(7) . . ?
C013 C00Z C01U 118.4(6) . . ?
C01U C00Z C015 118.7(7) . . ?
O008 C010 C019 113.5(6) . . ?
O00D C010 O008 125.0(6) . . ?
O00D C010 C019 121.4(7) . . ?
C01A C011 C00T 121.4(6) . . ?
C01K C011 C00T 121.4(6) . . ?
C01K C011 C01A 117.1(5) . . ?
O009 C012 C012 116.3(11) . 3_565 ?
O00C C012 O009 125.8(7) . . ?
O00C C012 C012 117.9(11) . 3_565 ?
C00Z C013 H013 118.9 . . ?
C00Z C013 C01M 122.1(7) . . ?
C01M C013 H013 118.9 . . ?
C00U C014 H014 120.0 . . ?
C00U C014 C018 120.0(6) . . ?
C018 C014 H014 120.0 . . ?
O006 C015 Zn02 52.2(4) . 4_776 ?
O006 C015 C00Z 115.6(8) . . ?
O00H C015 Zn02 71.3(4) . 4_776 ?
O00H C015 O006 122.4(7) . . ?
O00H C015 C00Z 122.0(8) . . ?
C00Z C015 Zn02 162.6(7) . 4_776 ?
N00A C016 H016 118.6 . . ?
N00A C016 C01G 122.8(6) . . ?
C01G C016 H016 118.6 . . ?
C00N C017 H017 120.0 . . ?
C00W C017 C00N 120.0(6) . . ?
C00W C017 H017 120.0 . . ?
C014 C018 C01B 121.0(6) . . ?
C014 C018 C01E 118.9(6) . . ?
C01E C018 C01B 120.0(7) . . ?
C01F C019 C010 121.4(7) . . ?
C01F C019 C01J 119.2(6) . . ?
C01J C019 C010 119.3(6) . . ?
C011 C01A H01A 118.7 . . ?
C011 C01A C01J 122.5(7) . . ?
C01J C01A H01A 118.7 . . ?
C01M C01B C018 122.1(7) . . ?
C01M C01B C01S 116.8(6) . . ?
C01S C01B C018 121.0(7) . . ?
C01I C01C H01C 120.4 . . ?
C01I C01C C01N 119.3(7) . . ?
C01N C01C H01C 120.4 . . ?
C00L C01D H01D 120.6 . . ?
C00L C01D C01P 118.7(6) . . ?
C01P C01D H01D 120.6 . . ?
C00R C01E C018 119.5(7) . . ?
C00R C01E H01E 120.3 . . ?
C018 C01E H01E 120.3 . . ?
C019 C01F H01F 120.0 . . ?
C019 C01F C01K 120.1(7) . . ?
C01K C01F H01F 120.0 . . ?
C016 C01G H01G 120.5 . . ?
C016 C01G C01P 119.1(7) . . ?
C01P C01G H01G 120.5 . . ?
C00V C01I H01I 119.8 . . ?
C01C C01I C00V 120.4(6) . . ?
C01C C01I H01I 119.8 . . ?
C019 C01J C01A 118.9(7) . . ?
C019 C01J H01J 120.5 . . ?
C01A C01J H01J 120.5 . . ?
C011 C01K C01F 122.0(7) . . ?
C011 C01K H01K 119.0 . . ?
C01F C01K H01K 119.0 . . ?
C013 C01M H01M 119.5 . . ?
C01B C01M C013 121.1(8) . . ?
C01B C01M H01M 119.5 . . ?
C00P C01N C01C 118.9(7) . . ?
C00P C01N H01N 120.5 . . ?
C01C C01N H01N 120.5 . . ?
C01D C01P H01P 120.3 . . ?
C01G C01P C01D 119.3(8) . . ?
C01G C01P H01P 120.3 . . ?
C01B C01S H01S 118.8 . . ?
C01B C01S C01U 122.3(9) . . ?
C01U C01S H01S 118.8 . . ?
C00Z C01U C01S 119.1(9) . . ?
C00Z C01U H01U 120.4 . . ?
C01S C01U H01U 120.4 . . ?

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
Ru01 N003 C00E C00Q -178.7(5) . . . . ?
Ru01 N003 C00E C00V 0.1(8) . . . . ?
Ru01 N003 C00J C00S 179.5(5) . . . . ?
Ru01 N003 C00J C00W -0.3(8) . . . . ?
Ru01 N004 C00O C00K -176.9(5) . . . . ?
Ru01 N004 C00W C00J -3.1(7) . . . . ?
Ru01 N004 C00W C017 176.7(5) . . . . ?
Ru01 N005 C00R C00L 3.1(8) . . . . ?
Ru01 N005 C00R C01E 179.7(6) . . . . ?
Ru01 N005 C00U C00I 1.2(8) . . . . ?
Ru01 N005 C00U C014 -177.9(5) . . . . ?
Ru01 N007 C00P C01N 177.7(6) . . . . ?
Ru01 N007 C00V C00E 1.0(8) . . . . ?
Ru01 N007 C00V C01I -179.0(6) . . . . ?
Ru01 N00A C00L C00R -3.7(8) . . . . ?
Ru01 N00A C00L C01D 179.0(6) . . . . ?
Ru01 N00A C016 C01G -178.6(6) . . . . ?
Ru01 N00B C00I C00F 178.6(6) . . . . ?
Ru01 N00B C00I C00U -2.3(7) . . . . ?
Ru01 N00B C00Y C00X -179.6(5) . . . . ?
Zn02 O006 C015 O00H 13.4(11) 4_776 . . . ?
Zn02 O006 C015 C00Z -165.3(6) 4_776 . . . ?
Zn02 O008 C010 O00D -17.9(11) . . . . ?
Zn02 O008 C010 C019 162.3(5) . . . . ?
Zn02 O009 C012 O00C -177.8(6) 3_565 . . . ?
Zn02 O009 C012 C012 4.3(8) 3_565 . . 3_565 ?
Zn02 O00C C012 O009 -176.2(5) . . . . ?
Zn02 O00C C012 C012 1.6(9) . . . 3_565 ?
Zn02 O00H C015 O006 -11.1(9) 4_776 . . . ?
Zn02 O00H C015 C00Z 167.5(8) 4_776 . . . ?
N003 C00E C00Q C00T -2.5(11) . . . . ?
N003 C00E C00V N007 -0.8(9) . . . . ?
N003 C00E C00V C01I 179.3(7) . . . . ?
N003 C00J C00S C00T 0.9(10) . . . . ?
N003 C00J C00W N004 2.2(9) . . . . ?
N003 C00J C00W C017 -177.6(7) . . . . ?
N004 C00W C017 C00N 1.0(11) . . . . ?
N005 C00R C01E C018 -1.5(11) . . . . ?
N005 C00U C014 C018 -2.2(10) . . . . ?
N007 C00P C01N C01C 0.7(12) . . . . ?
N007 C00V C01I C01C 2.1(12) . . . . ?
O008 C010 C019 C01F -8.4(11) . . . . ?
O008 C010 C019 C01J 173.9(7) . . . . ?
N00A C00L C00R N005 0.6(9) . . . . ?
N00A C00L C00R C01E -175.7(7) . . . . ?
N00A C00L C01D C01P 0.5(12) . . . . ?
N00A C016 C01G C01P -0.9(13) . . . . ?
N00B C00I C00U N005 0.8(8) . . . . ?
N00B C00I C00U C014 179.7(7) . . . . ?
O00D C010 C019 C01F 171.8(8) . . . . ?
O00D C010 C019 C01J -6.0(11) . . . . ?
C00E N003 C00J C00S -2.4(10) . . . . ?
C00E N003 C00J C00W 177.8(6) . . . . ?
C00E C00Q C00T C00S 1.0(10) . . . . ?
C00E C00Q C00T C011 -175.5(7) . . . . ?
C00E C00V C01I C01C -178.0(8) . . . . ?
C00F C00I C00U N005 180.0(7) . . . . ?
C00F C00I C00U C014 -1.1(11) . . . . ?
C00F C00M C00X C00Y 1.0(11) . . . . ?
C00I N00B C00Y C00X -0.7(10) . . . . ?
C00I C00F C00M C00X -2.1(11) . . . . ?
C00I C00U C014 C018 178.9(7) . . . . ?
C00J N003 C00E C00Q 3.3(11) . . . . ?
C00J N003 C00E C00V -177.9(6) . . . . ?
C00J C00S C00T C00Q -0.2(10) . . . . ?
C00J C00S C00T C011 176.2(7) . . . . ?
C00J C00W C017 C00N -179.3(7) . . . . ?
C00K C00N C017 C00W 0.2(11) . . . . ?
C00L N00A C016 C01G -0.4(11) . . . . ?
C00L C00R C01E C018 174.5(7) . . . . ?
C00L C01D C01P C01G -1.8(14) . . . . ?
C00M C00F C00I N00B 1.8(11) . . . . ?
C00M C00F C00I C00U -177.2(6) . . . . ?
C00M C00X C00Y N00B 0.4(11) . . . . ?
C00N C00K C00O N004 0.0(10) . . . . ?
C00O N004 C00W C00J 178.6(6) . . . . ?
C00O N004 C00W C017 -1.7(9) . . . . ?
C00O C00K C00N C017 -0.7(11) . . . . ?
C00P N007 C00V C00E -178.6(6) . . . . ?
C00P N007 C00V C01I 1.3(10) . . . . ?
C00Q C00E C00V N007 177.9(7) . . . . ?
C00Q C00E C00V C01I -2.0(12) . . . . ?
C00Q C00T C011 C01A -170.2(7) . . . . ?
C00Q C00T C011 C01K 12.1(11) . . . . ?
C00R N005 C00U C00I -177.2(6) . . . . ?
C00R N005 C00U C014 3.8(10) . . . . ?
C00R C00L C01D C01P -176.6(8) . . . . ?
C00S C00J C00W N004 -177.5(7) . . . . ?
C00S C00J C00W C017 2.7(12) . . . . ?
C00S C00T C011 C01A 13.5(11) . . . . ?
C00S C00T C011 C01K -164.2(7) . . . . ?
C00T C011 C01A C01J -176.3(7) . . . . ?
C00T C011 C01K C01F 176.1(7) . . . . ?
C00U N005 C00R C00L -178.5(6) . . . . ?
C00U N005 C00R C01E -2.0(10) . . . . ?
C00U C014 C018 C01B 176.2(7) . . . . ?
C00U C014 C018 C01E -1.2(11) . . . . ?
C00V N007 C00P C01N -2.7(10) . . . . ?
C00V C00E C00Q C00T 178.8(7) . . . . ?
C00W N004 C00O C00K 1.2(9) . . . . ?
C00W C00J C00S C00T -179.4(6) . . . . ?
C00Y N00B C00I C00F -0.5(10) . . . . ?
C00Y N00B C00I C00U 178.7(6) . . . . ?
C00Z C013 C01M C01B 1.3(14) . . . . ?
C010 C019 C01F C01K -175.2(7) . . . . ?
C010 C019 C01J C01A 175.1(7) . . . . ?
C011 C01A C01J C019 0.7(12) . . . . ?
C013 C00Z C015 Zn02 -48(3) . . . 4_776 ?
C013 C00Z C015 O006 -6.1(13) . . . . ?
C013 C00Z C015 O00H 175.2(9) . . . . ?
C013 C00Z C01U C01S 3.3(16) . . . . ?
C014 C018 C01B C01M -10.7(12) . . . . ?
C014 C018 C01B C01S 169.1(9) . . . . ?
C014 C018 C01E C00R 3.0(11) . . . . ?
C015 C00Z C013 C01M 175.0(8) . . . . ?
C015 C00Z C01U C01S -175.8(10) . . . . ?
C016 N00A C00L C00R 177.9(6) . . . . ?
C016 N00A C00L C01D 0.6(11) . . . . ?
C016 C01G C01P C01D 2.0(14) . . . . ?
C018 C01B C01M C013 -177.9(8) . . . . ?
C018 C01B C01S C01U 177.1(11) . . . . ?
C019 C01F C01K C011 -0.4(13) . . . . ?
C01A C011 C01K C01F -1.6(12) . . . . ?
C01B C018 C01E C00R -174.4(7) . . . . ?
C01B C01S C01U C00Z 0.3(19) . . . . ?
C01D C00L C00R N005 177.9(7) . . . . ?
C01D C00L C00R C01E 1.6(13) . . . . ?
C01E C018 C01B C01M 166.7(8) . . . . ?
C01E C018 C01B C01S -13.5(13) . . . . ?
C01F C019 C01J C01A -2.7(12) . . . . ?
C01I C01C C01N C00P 2.6(13) . . . . ?
C01J C019 C01F C01K 2.6(12) . . . . ?
C01K C011 C01A C01J 1.5(12) . . . . ?
C01M C01B C01S C01U -3.0(17) . . . . ?
C01N C01C C01I C00V -4.0(14) . . . . ?
C01S C01B C01M C013 2.3(14) . . . . ?
C01U C00Z C013 C01M -4.1(14) . . . . ?
C01U C00Z C015 Zn02 131(2) . . . 4_776 ?
C01U C00Z C015 O006 173.0(9) . . . . ?
C01U C00Z C015 O00H -5.7(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.724 0.000 0.224 681.6 151.7 ?
2 -0.037 0.500 0.537 681.6 151.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.136
_oxdiff_exptl_absorpt_empirical_full_min 0.859
