# 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_abim
_database_code_depnum_ccdc_archive 'CCDC 2068339'
loop_
_audit_author_name
_audit_author_address
'Sanjib Panda'
;PhD
India
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;
_audit_creation_date             2021-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H14 N6'
_chemical_formula_sum            'C16 H14 N6'
_chemical_formula_weight         290.33
_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'

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

_cell_length_a                   29.8216(12)
_cell_length_b                   5.7535(3)
_cell_length_c                   8.0262(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.646(4)
_cell_angle_gamma                90
_cell_volume                     1375.66(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2053
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.6430
_cell_measurement_theta_min      3.5920
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9928
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.991
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_min         2.735
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -182.27  25.73   1.00    3.00  81.02  -9.84  31.50    --   208
  2  ω   -100.81  15.19   1.00    3.00    --   -9.84 -59.25 -51.92  116
  3  ω   -100.81  15.19   1.00    3.00    --   -9.84 -59.25  20.08  116
  4  ω   -100.81  15.19   1.00    3.00    --   -9.84 -59.25-123.92  116
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0096678000
_diffrn_orient_matrix_UB_12      -0.1046817000
_diffrn_orient_matrix_UB_13      -0.0314515000
_diffrn_orient_matrix_UB_21      -0.0055963500
_diffrn_orient_matrix_UB_22      -0.0319708500
_diffrn_orient_matrix_UB_23      0.0817673000
_diffrn_orient_matrix_UB_31      -0.0210375000
_diffrn_orient_matrix_UB_32      0.0567712000
_diffrn_orient_matrix_UB_33      -0.0119501000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1018
_reflns_number_total             1209
_reflns_odcompleteness_completeness 90.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.58
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0708P)²+0.6849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1232
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C5(H5), C4(H4)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
N3 N 0.57469(4) 0.8117(2) 0.45649(17) 0.0217(4) Uani 1 1 d . . . . .
N1 N 0.50853(5) 0.5933(3) 0.47332(18) 0.0240(4) Uani 1 1 d . . . . .
N2 N 0.58158(5) 0.4776(3) 0.60342(18) 0.0269(4) Uani 1 1 d . . . . .
C1 C 0.55441(6) 0.6149(3) 0.5138(2) 0.0224(4) Uani 1 1 d . . . . .
C7 C 0.61864(6) 0.7989(3) 0.5126(2) 0.0229(4) Uani 1 1 d . . . . .
C2 C 0.62247(6) 0.5898(3) 0.6039(2) 0.0253(4) Uani 1 1 d . . . . .
C8 C 0.55496(6) 0.9869(3) 0.3443(2) 0.0270(5) Uani 1 1 d . . . . .
H8A H 0.552002 0.924821 0.233296 0.040 Uiso 1 1 calc GR . . . .
H8B H 0.573990 1.121484 0.344841 0.040 Uiso 1 1 calc GR . . . .
H8C H 0.525893 1.029726 0.380820 0.040 Uiso 1 1 calc GR . . . .
C6 C 0.65482(6) 0.9480(3) 0.4925(2) 0.0275(5) Uani 1 1 d . . . . .
H6 H 0.651701 1.085824 0.432612 0.033 Uiso 1 1 calc R . . . .
C3 C 0.66424(6) 0.5265(3) 0.6777(2) 0.0303(5) Uani 1 1 d . . . . .
H3 H 0.667655 0.389719 0.738778 0.036 Uiso 1 1 calc R . . . .
C5 C 0.69532(6) 0.8812(4) 0.5657(2) 0.0322(5) Uani 1 1 d . . . . .
H5 H 0.720294 0.975815 0.554725 0.039 Uiso 1 1 calc R . . . .
C4 C 0.69995(6) 0.6730(4) 0.6570(2) 0.0328(5) Uani 1 1 d . . . . .
H4 H 0.727945 0.633478 0.704568 0.039 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
N3 C1 1.373(2) . ?
N3 C7 1.368(2) . ?
N3 C8 1.458(2) . ?
N1 N1 1.271(3) 5_666 ?
N1 C1 1.397(2) . ?
N2 C1 1.320(2) . ?
N2 C2 1.379(2) . ?
C7 C2 1.411(3) . ?
C7 C6 1.393(2) . ?
C2 C3 1.403(3) . ?
C6 C5 1.373(3) . ?
C3 C4 1.374(3) . ?
C5 C4 1.408(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
C1 N3 C8 127.29(14) . . ?
C7 N3 C1 106.00(14) . . ?
C7 N3 C8 126.42(14) . . ?
N1 N1 C1 113.55(18) 5_666 . ?
C1 N2 C2 103.99(15) . . ?
N3 C1 N1 115.91(15) . . ?
N2 C1 N3 114.02(15) . . ?
N2 C1 N1 130.04(16) . . ?
N3 C7 C2 105.66(15) . . ?
N3 C7 C6 131.63(16) . . ?
C6 C7 C2 122.71(16) . . ?
N2 C2 C7 110.32(15) . . ?
N2 C2 C3 130.34(17) . . ?
C3 C2 C7 119.34(17) . . ?
C5 C6 C7 116.67(18) . . ?
C4 C3 C2 117.88(18) . . ?
C6 C5 C4 121.60(18) . . ?
C3 C4 C5 121.80(18) . . ?

_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 6.118
_oxdiff_exptl_absorpt_empirical_full_min 0.685
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2068340'
loop_
_audit_author_name
_audit_author_address
'Sanjib Panda'
;PostDoc
India
;
_audit_update_record             
;
2021-08-15 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;
_audit_creation_date             2021-05-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        C32H35N6O4Ru
_chemical_formula_moiety         'C26 H28 N6 O4 Ru, C6 H6'
_chemical_formula_sum            'C32 H34 N6 O4 Ru'
_chemical_formula_weight         667.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H13N4O8Ru
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.0985(3)
_cell_length_b                   12.2520(3)
_cell_length_c                   12.9961(3)
_cell_angle_alpha                104.342(2)
_cell_angle_beta                 98.741(2)
_cell_angle_gamma                94.354(2)
_cell_volume                     1528.89(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13676
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.7320
_cell_measurement_theta_min      3.5490
_shelx_estimated_absorpt_T_max   0.713
_shelx_estimated_absorpt_T_min   0.624
_exptl_absorpt_coefficient_mu    4.533
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blackish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16587
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        64.995
_diffrn_reflns_theta_max         64.995
_diffrn_reflns_theta_min         3.567
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -191.00 -11.00   1.00    8.00    -- -101.00   0.00 -36.00  180
  2  ω   -122.00  40.00   1.00    8.00    --  -32.00   0.00 108.00  162
  3  ω   -107.00 -11.00   1.00    8.00    -- -101.00  72.00-180.00   96
  4  ω    -97.00 -11.00   1.00    8.00    -- -101.00  72.00  36.00   86
  5  ω   -104.00 -23.00   1.00    8.00    -- -101.00  72.00 -72.00   81
  6  ω   -104.00 -21.00   1.00    8.00    -- -101.00  72.00 108.00   83
  7  ω    -66.00 -18.00   1.00    8.00    --  -32.00  72.00 -36.00   48
  8  ω    -94.00 -22.00   1.00    8.00    -- -101.00  72.00   0.00   72
  9  ω    -65.00 -12.00   1.00    8.00    --  -32.00  72.00 144.00   53
 10  ω   -100.00 -23.00   1.00    8.00    -- -101.00  72.00-108.00   77
 11  ω   -115.00 -34.00   1.00    8.00    -- -101.00  43.00-180.00   81
 12  ω   -171.00-112.00   1.00    8.00    -- -101.00 -72.00-180.00   59
 13  ω    -97.00 -22.00   1.00    8.00    -- -101.00  72.00-144.00   75
 14  ω    -97.00 -67.00   1.00    8.00    -- -101.00  72.00 -36.00   30
 15  ω    -30.00   0.00   1.00    8.00    --  -32.00 -72.00 -36.00   30
 16  ω    -99.00 -68.00   1.00    8.00    -- -101.00  72.00 144.00   31
 17  ω   -191.00 -67.00   1.00    8.00    -- -101.00 -72.00  72.00  124
 18  ω   -191.00 -67.00   1.00    8.00    -- -101.00 -72.00 144.00  124
 19  ω   -135.00 -42.00   1.00    8.00    -- -101.00  72.00  72.00   93
 20  ω   -122.00 -21.00   1.00    8.00    --  -32.00   0.00-180.00  101
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1428978000
_diffrn_orient_matrix_UB_12      -0.0178343000
_diffrn_orient_matrix_UB_13      0.0490100000
_diffrn_orient_matrix_UB_21      -0.0086063000
_diffrn_orient_matrix_UB_22      0.0885783000
_diffrn_orient_matrix_UB_23      0.1053188000
_diffrn_orient_matrix_UB_31      -0.0605693000
_diffrn_orient_matrix_UB_32      -0.0944461000
_diffrn_orient_matrix_UB_33      0.0442657000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4863
_reflns_number_total             5113
_reflns_odcompleteness_completeness 96.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.64
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.759
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0984P)²+0.0273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1339
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C24(H24), C3(H3), C11(H11), C4(H4), C5(H5), C14(H14), C6(H6),
 C12(H12), C13(H13), C28(H28), C32(H32), C29(H29), C31(H31), C27(H27), C30(H30)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C8(H8A,H8B,H8C), C22(H22A,H22B,H22C), C26(H26A,H26B,
 H26C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.75976(2) 0.21156(2) 0.40783(2) 0.01762(14) Uani 1 1 d . . . . .
O1 O 0.9193(3) 0.2250(2) 0.5310(2) 0.0252(5) Uani 1 1 d . . . . .
O3 O 0.8825(2) 0.1265(2) 0.3111(2) 0.0244(5) Uani 1 1 d . . . . .
O4 O 0.8411(2) 0.3651(2) 0.4004(2) 0.0231(5) Uani 1 1 d . . . . .
N1 N 0.6109(3) 0.2099(2) 0.2941(2) 0.0207(6) Uani 1 1 d . . . . .
O2 O 0.6863(3) 0.0604(2) 0.4264(2) 0.0267(6) Uani 1 1 d . . . . .
N3 N 0.4973(3) 0.2549(2) 0.3135(2) 0.0233(6) Uani 1 1 d . . . . .
N6 N 0.6484(3) 0.0814(2) 0.1295(2) 0.0257(6) Uani 1 1 d . . . . .
N5 N 0.4234(3) 0.3571(2) 0.4747(2) 0.0236(6) Uani 1 1 d . . . . .
N2 N 0.6237(3) 0.2913(2) 0.4891(2) 0.0187(6) Uani 1 1 d . . . . .
N4 N 0.6187(3) 0.2617(2) 0.1283(2) 0.0248(6) Uani 1 1 d . . . . .
C15 C 0.6635(4) 0.0906(3) 0.0278(3) 0.0269(7) Uani 1 1 d . . . . .
C7 C 0.4830(4) 0.3944(3) 0.5820(3) 0.0250(8) Uani 1 1 d . . . . .
C10 C 0.6459(4) 0.2038(3) 0.0296(3) 0.0266(7) Uani 1 1 d . . . . .
C9 C 0.6219(3) 0.1855(3) 0.1828(3) 0.0219(7) Uani 1 1 d . . . . .
C1 C 0.5124(3) 0.2971(3) 0.4223(3) 0.0220(7) Uani 1 1 d . . . . .
C2 C 0.6095(3) 0.3514(3) 0.5910(3) 0.0226(7) Uani 1 1 d . . . . .
C19 C 0.8560(5) 0.0536(4) 0.5721(3) 0.0399(10) Uani 1 1 d . . . . .
H19 H 0.881526 0.009839 0.619269 0.048 Uiso 1 1 calc R . . . .
C24 C 0.9701(4) 0.2910(3) 0.2661(3) 0.0306(8) Uani 1 1 d . . . . .
H24 H 1.020137 0.313343 0.218775 0.037 Uiso 1 1 calc R . . . .
C3 C 0.6981(4) 0.3777(3) 0.6885(3) 0.0248(7) Uani 1 1 d . . . . .
H3 H 0.780293 0.348345 0.695227 0.030 Uiso 1 1 calc R . . . .
C11 C 0.6556(4) 0.2407(3) -0.0630(3) 0.0323(8) Uani 1 1 d . . . . .
H11 H 0.646961 0.315628 -0.063514 0.039 Uiso 1 1 calc R . . . .
C16 C 0.6497(4) -0.0236(3) 0.1641(3) 0.0309(8) Uani 1 1 d . . . . .
H16A H 0.585912 -0.081719 0.113745 0.046 Uiso 1 1 calc GR . . . .
H16B H 0.625571 -0.010629 0.234408 0.046 Uiso 1 1 calc GR . . . .
H16C H 0.738348 -0.047172 0.166742 0.046 Uiso 1 1 calc GR . . . .
C20 C 0.7370(4) 0.0137(3) 0.4990(3) 0.0304(8) Uani 1 1 d . . . . .
C25 C 0.9228(3) 0.3768(3) 0.3362(3) 0.0266(8) Uani 1 1 d . . . . .
C4 C 0.6581(4) 0.4499(3) 0.7758(3) 0.0313(8) Uani 1 1 d . . . . .
H4 H 0.715259 0.469497 0.842397 0.038 Uiso 1 1 calc R . . . .
C5 C 0.5348(4) 0.4940(3) 0.7666(3) 0.0336(9) Uani 1 1 d . . . . .
H5 H 0.512925 0.543234 0.826828 0.040 Uiso 1 1 calc R . . . .
C8 C 0.2898(4) 0.3765(3) 0.4271(3) 0.0325(8) Uani 1 1 d . . . . .
H8A H 0.223495 0.319365 0.433650 0.049 Uiso 1 1 calc GR . . . .
H8B H 0.287579 0.372860 0.352164 0.049 Uiso 1 1 calc GR . . . .
H8C H 0.270388 0.450019 0.464013 0.049 Uiso 1 1 calc GR . . . .
C23 C 0.9523(4) 0.1746(3) 0.2572(3) 0.0287(8) Uani 1 1 d . . . . .
C22 C 1.0192(5) 0.0962(4) 0.1788(4) 0.0460(11) Uani 1 1 d . . . . .
H22A H 1.010608 0.021835 0.190544 0.069 Uiso 1 1 calc GR . . . .
H22B H 1.113084 0.123987 0.189177 0.069 Uiso 1 1 calc GR . . . .
H22C H 0.976989 0.092472 0.106495 0.069 Uiso 1 1 calc GR . . . .
C18 C 0.9416(4) 0.1515(3) 0.5828(3) 0.0292(8) Uani 1 1 d . . . . .
C14 C 0.6853(4) 0.0119(4) -0.0627(3) 0.0381(9) Uani 1 1 d . . . . .
H14 H 0.694892 -0.062935 -0.062403 0.046 Uiso 1 1 calc R . . . .
C6 C 0.4448(4) 0.4667(3) 0.6708(3) 0.0296(8) Uani 1 1 d . . . . .
H6 H 0.361922 0.495145 0.665533 0.036 Uiso 1 1 calc R . . . .
C26 C 0.9684(4) 0.4987(3) 0.3434(4) 0.0384(10) Uani 1 1 d . . . . .
H26A H 0.890944 0.538230 0.333138 0.058 Uiso 1 1 calc GR . . . .
H26B H 1.021149 0.501877 0.288440 0.058 Uiso 1 1 calc GR . . . .
H26C H 1.022070 0.533672 0.413072 0.058 Uiso 1 1 calc GR . . . .
C12 C 0.6781(4) 0.1630(4) -0.1532(3) 0.0403(10) Uani 1 1 d . . . . .
H12 H 0.684254 0.186184 -0.215393 0.048 Uiso 1 1 calc R . . . .
C17 C 1.0709(5) 0.1775(4) 0.6636(4) 0.0475(11) Uani 1 1 d . . . . .
H17A H 1.136113 0.222730 0.640325 0.071 Uiso 1 1 calc GR . . . .
H17B H 1.104990 0.107875 0.669571 0.071 Uiso 1 1 calc GR . . . .
H17C H 1.053931 0.218460 0.732629 0.071 Uiso 1 1 calc GR . . . .
C13 C 0.6922(5) 0.0500(4) -0.1538(3) 0.0418(10) Uani 1 1 d . . . . .
H13 H 0.706344 -0.000359 -0.216501 0.050 Uiso 1 1 calc R . . . .
C28 C 0.9113(7) 0.5818(6) 1.0854(4) 0.0707(17) Uani 1 1 d . . . . .
H28 H 0.979738 0.541726 1.107883 0.085 Uiso 1 1 calc R . . . .
C32 C 0.8362(6) 0.7261(4) 1.0061(4) 0.0566(13) Uani 1 1 d . . . . .
H32 H 0.853325 0.785614 0.975513 0.068 Uiso 1 1 calc R . . . .
C29 C 0.7813(7) 0.5534(4) 1.0967(4) 0.0586(14) Uani 1 1 d . . . . .
H29 H 0.761877 0.495115 1.128281 0.070 Uiso 1 1 calc R . . . .
C31 C 0.7095(5) 0.6952(4) 1.0163(4) 0.0498(11) Uani 1 1 d . . . . .
H31 H 0.639437 0.732677 0.991877 0.060 Uiso 1 1 calc R . . . .
C21 C 0.6536(5) -0.0936(4) 0.4994(4) 0.0498(12) Uani 1 1 d . . . . .
H21A H 0.572033 -0.075052 0.525567 0.075 Uiso 1 1 calc GR . . . .
H21B H 0.704156 -0.131874 0.545543 0.075 Uiso 1 1 calc GR . . . .
H21C H 0.631617 -0.142342 0.427379 0.075 Uiso 1 1 calc GR . . . .
C27 C 0.9409(6) 0.6709(6) 1.0403(5) 0.0719(18) Uani 1 1 d . . . . .
H27 H 1.028808 0.692296 1.033616 0.086 Uiso 1 1 calc R . . . .
C30 C 0.6829(6) 0.6091(4) 1.0624(4) 0.0536(12) Uani 1 1 d . . . . .
H30 H 0.594859 0.589109 1.069884 0.064 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 O1 2.057(3) . ?
Ru1 O3 2.055(2) . ?
Ru1 O4 2.025(2) . ?
Ru1 N1 1.937(3) . ?
Ru1 O2 2.026(2) . ?
Ru1 N2 2.022(3) . ?
O1 C18 1.265(4) . ?
O3 C23 1.275(4) . ?
O4 C25 1.283(4) . ?
N1 N3 1.341(4) . ?
N1 C9 1.426(4) . ?
O2 C20 1.283(5) . ?
N3 C1 1.360(4) . ?
N6 C15 1.384(5) . ?
N6 C9 1.359(5) . ?
N6 C16 1.464(4) . ?
N5 C7 1.380(5) . ?
N5 C1 1.360(5) . ?
N5 C8 1.458(5) . ?
N2 C1 1.330(5) . ?
N2 C2 1.381(4) . ?
N4 C10 1.383(5) . ?
N4 C9 1.303(4) . ?
C15 C10 1.406(5) . ?
C15 C14 1.382(6) . ?
C7 C2 1.418(5) . ?
C7 C6 1.396(5) . ?
C10 C11 1.400(5) . ?
C2 C3 1.386(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(6) . ?
C19 C18 1.390(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(6) . ?
C24 C23 1.397(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C20 C21 1.508(5) . ?
C25 C26 1.505(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C23 C22 1.497(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C18 C17 1.504(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.385(6) . ?
C6 H6 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.401(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C13 H13 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.371(9) . ?
C28 C27 1.394(9) . ?
C32 H32 0.9300 . ?
C32 C31 1.342(7) . ?
C32 C27 1.374(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.331(8) . ?
C31 H31 0.9300 . ?
C31 C30 1.364(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C27 H27 0.9300 . ?
C30 H30 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
O3 Ru1 O1 84.63(10) . . ?
O4 Ru1 O1 85.60(10) . . ?
O4 Ru1 O3 92.71(10) . . ?
O4 Ru1 O2 175.81(8) . . ?
N1 Ru1 O1 176.16(9) . . ?
N1 Ru1 O3 97.18(11) . . ?
N1 Ru1 O4 90.93(11) . . ?
N1 Ru1 O2 92.96(11) . . ?
N1 Ru1 N2 76.88(12) . . ?
O2 Ru1 O1 90.47(10) . . ?
O2 Ru1 O3 88.34(10) . . ?
N2 Ru1 O1 101.35(11) . . ?
N2 Ru1 O3 174.00(9) . . ?
N2 Ru1 O4 88.31(11) . . ?
N2 Ru1 O2 91.07(11) . . ?
C18 O1 Ru1 125.5(2) . . ?
C23 O3 Ru1 122.5(2) . . ?
C25 O4 Ru1 122.9(2) . . ?
N3 N1 Ru1 122.7(2) . . ?
N3 N1 C9 112.4(3) . . ?
C9 N1 Ru1 123.4(2) . . ?
C20 O2 Ru1 125.3(2) . . ?
N1 N3 C1 106.6(3) . . ?
C15 N6 C16 125.1(3) . . ?
C9 N6 C15 105.3(3) . . ?
C9 N6 C16 129.4(3) . . ?
C7 N5 C8 126.6(3) . . ?
C1 N5 C7 106.6(3) . . ?
C1 N5 C8 126.7(3) . . ?
C1 N2 Ru1 111.4(2) . . ?
C1 N2 C2 106.7(3) . . ?
C2 N2 Ru1 141.6(2) . . ?
C9 N4 C10 103.2(3) . . ?
N6 C15 C10 104.9(3) . . ?
C14 C15 N6 131.9(3) . . ?
C14 C15 C10 123.1(3) . . ?
N5 C7 C2 106.6(3) . . ?
N5 C7 C6 132.3(4) . . ?
C6 C7 C2 121.0(3) . . ?
N4 C10 C15 110.8(3) . . ?
N4 C10 C11 130.1(3) . . ?
C11 C10 C15 119.1(3) . . ?
N6 C9 N1 120.8(3) . . ?
N4 C9 N1 123.2(3) . . ?
N4 C9 N6 115.8(3) . . ?
N3 C1 N5 125.1(3) . . ?
N2 C1 N3 122.4(3) . . ?
N2 C1 N5 112.3(3) . . ?
N2 C2 C7 107.8(3) . . ?
N2 C2 C3 130.8(3) . . ?
C3 C2 C7 121.3(3) . . ?
C20 C19 H19 116.4 . . ?
C20 C19 C18 127.3(4) . . ?
C18 C19 H19 116.4 . . ?
C25 C24 H24 116.0 . . ?
C25 C24 C23 128.1(3) . . ?
C23 C24 H24 116.0 . . ?
C2 C3 H3 121.6 . . ?
C2 C3 C4 116.7(3) . . ?
C4 C3 H3 121.6 . . ?
C10 C11 H11 121.0 . . ?
C12 C11 C10 118.1(4) . . ?
C12 C11 H11 121.0 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C20 C19 125.8(3) . . ?
O2 C20 C21 113.4(4) . . ?
C19 C20 C21 120.8(4) . . ?
O4 C25 C24 126.6(3) . . ?
O4 C25 C26 113.5(3) . . ?
C24 C25 C26 119.9(3) . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.0(4) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.8(4) . . ?
C6 C5 H5 119.1 . . ?
N5 C8 H8A 109.5 . . ?
N5 C8 H8B 109.5 . . ?
N5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C23 C24 125.7(3) . . ?
O3 C23 C22 115.0(3) . . ?
C24 C23 C22 119.3(3) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C18 C19 125.3(4) . . ?
O1 C18 C17 115.2(3) . . ?
C19 C18 C17 119.4(3) . . ?
C15 C14 H14 121.7 . . ?
C15 C14 C13 116.7(4) . . ?
C13 C14 H14 121.7 . . ?
C7 C6 H6 121.4 . . ?
C5 C6 C7 117.1(4) . . ?
C5 C6 H6 121.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.8(4) . . ?
C13 C12 H12 119.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C13 C12 121.2(4) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 119.9(5) . . ?
C27 C28 H28 120.0 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C27 120.8(5) . . ?
C27 C32 H32 119.6 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(5) . . ?
C30 C29 H29 120.0 . . ?
C32 C31 H31 119.8 . . ?
C32 C31 C30 120.3(5) . . ?
C30 C31 H31 119.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C28 C27 H27 121.0 . . ?
C32 C27 C28 118.0(5) . . ?
C32 C27 H27 121.0 . . ?
C29 C30 C31 120.9(5) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O1 C18 C19 -6.0(6) . . . . ?
Ru1 O1 C18 C17 175.6(3) . . . . ?
Ru1 O3 C23 C24 8.9(5) . . . . ?
Ru1 O3 C23 C22 -171.2(3) . . . . ?
Ru1 O4 C25 C24 -1.6(5) . . . . ?
Ru1 O4 C25 C26 179.0(2) . . . . ?
Ru1 N1 N3 C1 -0.1(3) . . . . ?
Ru1 N1 C9 N6 64.6(4) . . . . ?
Ru1 N1 C9 N4 -109.5(3) . . . . ?
Ru1 O2 C20 C19 -5.2(6) . . . . ?
Ru1 O2 C20 C21 174.8(3) . . . . ?
Ru1 N2 C1 N3 -0.7(4) . . . . ?
Ru1 N2 C1 N5 -175.9(2) . . . . ?
Ru1 N2 C2 C7 172.5(3) . . . . ?
Ru1 N2 C2 C3 -3.3(6) . . . . ?
N1 N3 C1 N5 175.1(3) . . . . ?
N1 N3 C1 N2 0.6(4) . . . . ?
N3 N1 C9 N6 -128.9(3) . . . . ?
N3 N1 C9 N4 57.0(4) . . . . ?
N6 C15 C10 N4 -1.0(4) . . . . ?
N6 C15 C10 C11 179.8(3) . . . . ?
N6 C15 C14 C13 178.4(4) . . . . ?
N5 C7 C2 N2 1.0(3) . . . . ?
N5 C7 C2 C3 177.2(3) . . . . ?
N5 C7 C6 C5 -174.6(3) . . . . ?
N2 C2 C3 C4 173.8(3) . . . . ?
N4 C10 C11 C12 -177.1(4) . . . . ?
C15 N6 C9 N1 -175.1(3) . . . . ?
C15 N6 C9 N4 -0.5(4) . . . . ?
C15 C10 C11 C12 1.8(5) . . . . ?
C15 C14 C13 C12 0.3(7) . . . . ?
C7 N5 C1 N3 -173.6(3) . . . . ?
C7 N5 C1 N2 1.4(3) . . . . ?
C7 C2 C3 C4 -1.4(4) . . . . ?
C10 N4 C9 N1 174.3(3) . . . . ?
C10 N4 C9 N6 -0.2(4) . . . . ?
C10 C15 C14 C13 1.3(6) . . . . ?
C10 C11 C12 C13 -0.4(6) . . . . ?
C9 N1 N3 C1 -166.7(3) . . . . ?
C9 N6 C15 C10 0.8(4) . . . . ?
C9 N6 C15 C14 -176.6(4) . . . . ?
C9 N4 C10 C15 0.7(4) . . . . ?
C9 N4 C10 C11 179.8(4) . . . . ?
C1 N5 C7 C2 -1.5(3) . . . . ?
C1 N5 C7 C6 173.8(4) . . . . ?
C1 N2 C2 C7 -0.2(3) . . . . ?
C1 N2 C2 C3 -175.9(3) . . . . ?
C2 N2 C1 N3 174.4(3) . . . . ?
C2 N2 C1 N5 -0.8(3) . . . . ?
C2 C7 C6 C5 0.1(5) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C11 C12 C13 C14 -0.7(7) . . . . ?
C16 N6 C15 C10 175.9(3) . . . . ?
C16 N6 C15 C14 -1.6(6) . . . . ?
C16 N6 C9 N1 10.2(5) . . . . ?
C16 N6 C9 N4 -175.2(3) . . . . ?
C20 C19 C18 O1 4.9(7) . . . . ?
C20 C19 C18 C17 -176.8(4) . . . . ?
C25 C24 C23 O3 3.2(6) . . . . ?
C25 C24 C23 C22 -176.7(4) . . . . ?
C4 C5 C6 C7 -1.3(5) . . . . ?
C8 N5 C7 C2 177.5(3) . . . . ?
C8 N5 C7 C6 -7.2(6) . . . . ?
C8 N5 C1 N3 7.5(5) . . . . ?
C8 N5 C1 N2 -177.5(3) . . . . ?
C23 C24 C25 O4 -7.5(6) . . . . ?
C23 C24 C25 C26 171.8(4) . . . . ?
C18 C19 C20 O2 1.4(7) . . . . ?
C18 C19 C20 C21 -178.7(4) . . . . ?
C14 C15 C10 N4 176.8(4) . . . . ?
C14 C15 C10 C11 -2.4(6) . . . . ?
C6 C7 C2 N2 -174.9(3) . . . . ?
C6 C7 C2 C3 1.3(5) . . . . ?
C28 C29 C30 C31 -0.3(8) . . . . ?
C32 C31 C30 C29 -0.9(7) . . . . ?
C29 C28 C27 C32 -1.4(8) . . . . ?
C31 C32 C27 C28 0.2(9) . . . . ?
C27 C28 C29 C30 1.5(8) . . . . ?
C27 C32 C31 C30 0.9(8) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.819
_oxdiff_exptl_absorpt_empirical_full_min 0.501
####################################################################### 
# 
# 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]ClO4
_database_code_depnum_ccdc_archive 'CCDC 2068342'
loop_
_audit_author_name
_audit_author_address
'Sanjib Panda'
;PostDoc
India
;
_audit_update_record             
;
2021-08-15 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;
_audit_creation_date             2021-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H42 N6 O8 Ru2, Cl O4'
_chemical_formula_sum            'C36 H42 Cl N6 O12 Ru2'
_chemical_formula_weight         988.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNORuCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   27.4670(4)
_cell_length_b                   18.9358(3)
_cell_length_c                   15.8522(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.1157(15)
_cell_angle_gamma                90
_cell_volume                     8243.3(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11962
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.8910
_cell_measurement_theta_min      2.8010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.103
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            44211
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        64.981
_diffrn_reflns_theta_max         64.981
_diffrn_reflns_theta_min         2.835
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -182.00 -77.00   1.00    4.00    -- -101.00 -72.00  36.00  105
  2  ω    -66.00  58.00   1.00    4.00    --  -32.00  72.00 108.00  124
  3  ω   -124.00 -11.00   1.00    4.00    -- -101.00  72.00 -36.00  113
  4  ω   -127.00 -34.00   1.00    4.00    -- -101.00  72.00-180.00   93
  5  ω   -153.00 -29.00   1.00    4.00    -- -101.00   0.00  36.00  124
  6  ω    -89.00   1.00   1.00    4.00    --  -32.00 -72.00-180.00   90
  7  ω   -178.00 -90.00   1.00    4.00    -- -101.00 -72.00 108.00   88
  8  ω   -106.00 -75.00   1.00    4.00    -- -101.00  72.00 108.00   31
  9  ω   -109.00 -68.00   1.00    4.00    -- -101.00  72.00-108.00   41
 10  ω   -135.00 -33.00   1.00    4.00    -- -101.00  72.00  36.00  102
 11  ω   -169.00 -67.00   1.00    4.00    -- -101.00 -72.00-108.00  102
 12  ω    -85.00  29.00   1.00    4.00    --  -32.00   0.00-180.00  114
 13  ω   -173.00 -86.00   1.00    4.00    -- -101.00 -72.00 -36.00   87
 14  ω    -66.00 -22.00   1.00    4.00    --  -32.00  72.00-108.00   44
 15  ω   -160.00-128.00   1.00    4.00    -- -101.00   0.00-108.00   32
 16  ω    -57.00 -13.00   1.00    4.00    --  -32.00 -72.00 108.00   44
 17  ω   -122.00 -67.00   1.00    4.00    -- -101.00 -72.00-180.00   55
 18  ω    -49.00 -19.00   1.00    4.00    --  -32.00 -72.00  36.00   30
 19  ω   -191.00 -11.00   1.00    4.00    -- -101.00   0.00 -36.00  180
 20  ω    -66.00  58.00   1.00    4.00    --  -32.00  72.00-180.00  124
 21  ω    -50.00 -49.00   1.00    4.00    --  -32.00  72.00  36.00    1
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0375905000
_diffrn_orient_matrix_UB_12      0.0603629000
_diffrn_orient_matrix_UB_13      0.0029022000
_diffrn_orient_matrix_UB_21      0.0416303000
_diffrn_orient_matrix_UB_22      -0.0544002000
_diffrn_orient_matrix_UB_23      -0.0018130000
_diffrn_orient_matrix_UB_31      -0.0007668000
_diffrn_orient_matrix_UB_32      0.0028142000
_diffrn_orient_matrix_UB_33      -0.0972053000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5503
_reflns_number_total             6940
_reflns_odcompleteness_completeness 96.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.70
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.338
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         6940
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0649
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1142P)²+12.8473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1867
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C11(H11), C12(H12), C13(H13), C29(H29), C6(H6), C3(H3), C24(H24),
 C5(H5), C4(H4), C34(H34), C19(H19)
2.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C16(H16A,H16B,H16C), C32(H32A,H32B,H32C), C8(H8A,H8B,
 H8C), C22(H22A,H22B,H22C), C36(H36A,H36B,H36C), C27(H27A,H27B,H27C), C21(H21A,
 H21B,H21C), C17(H17A,H17B,H17C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.40939(2) 0.75220(2) 0.51574(3) 0.04629(19) Uani 1 1 d . . . . .
Ru2 Ru 0.34481(2) 0.53064(3) 0.45008(3) 0.04499(19) Uani 1 1 d . . . . .
Cl1 Cl 0.17172(9) 0.39543(14) 0.59923(16) 0.0896(7) Uani 1 1 d . . . . .
O6 O 0.37519(15) 0.4871(2) 0.3480(3) 0.0479(10) Uani 1 1 d . . . . .
O4 O 0.33939(16) 0.7465(2) 0.5473(3) 0.0547(12) Uani 1 1 d . . . . .
O3 O 0.43277(16) 0.7535(2) 0.6393(3) 0.0509(11) Uani 1 1 d . . . . .
O7 O 0.28255(15) 0.5414(2) 0.3825(3) 0.0534(11) Uani 1 1 d . . . . .
O5 O 0.31777(16) 0.4355(2) 0.4827(3) 0.0537(11) Uani 1 1 d . . . . .
O2 O 0.47870(16) 0.7661(2) 0.4798(3) 0.0533(11) Uani 1 1 d . . . . .
O8 O 0.31447(16) 0.5644(3) 0.5556(3) 0.0585(12) Uani 1 1 d . . . . .
O1 O 0.40286(16) 0.8575(2) 0.5317(3) 0.0594(12) Uani 1 1 d . . . . .
N4 N 0.40668(18) 0.5261(3) 0.5202(3) 0.0452(12) Uani 1 1 d . . . . .
N3 N 0.37408(17) 0.6265(3) 0.4315(3) 0.0452(12) Uani 1 1 d . . . . .
N1 N 0.40810(17) 0.6474(3) 0.4928(3) 0.0448(12) Uani 1 1 d . . . . .
N2 N 0.38329(18) 0.7451(3) 0.3969(4) 0.0511(14) Uani 1 1 d . . . . .
N5 N 0.34644(19) 0.6795(3) 0.2972(4) 0.0549(14) Uani 1 1 d . . . . .
N6 N 0.46884(17) 0.5831(3) 0.5800(3) 0.0429(11) Uani 1 1 d . . . . .
C9 C 0.4273(2) 0.5882(3) 0.5317(4) 0.0420(13) Uani 1 1 d . . . . .
C1 C 0.3665(2) 0.6816(4) 0.3760(4) 0.0489(15) Uani 1 1 d . . . . .
C15 C 0.4745(2) 0.5121(4) 0.5972(4) 0.0483(15) Uani 1 1 d . . . . .
C14 C 0.5110(2) 0.4743(4) 0.6410(4) 0.0556(17) Uani 1 1 d . . . . .
H14 H 0.538514 0.497456 0.665423 0.067 Uiso 1 1 calc R . . . .
C7 C 0.3500(2) 0.7482(4) 0.2676(5) 0.061(2) Uani 1 1 d . . . . .
C10 C 0.4349(2) 0.4756(3) 0.5618(4) 0.0493(15) Uani 1 1 d . . . . .
C35 C 0.2691(2) 0.5679(4) 0.5657(5) 0.0543(16) Uani 1 1 d . . . . .
C11 C 0.4294(3) 0.4032(3) 0.5702(4) 0.0545(16) Uani 1 1 d . . . . .
H11 H 0.401965 0.378908 0.547336 0.065 Uiso 1 1 calc R . . . .
C2 C 0.3724(2) 0.7890(4) 0.3289(5) 0.0606(19) Uani 1 1 d . . . . .
C31 C 0.3836(3) 0.4131(4) 0.2315(4) 0.0617(18) Uani 1 1 d . . . . .
H31A H 0.370329 0.446911 0.190277 0.093 Uiso 1 1 calc GR . . . .
H31B H 0.375182 0.365009 0.213878 0.093 Uiso 1 1 calc GR . . . .
H31C H 0.419136 0.418019 0.234952 0.093 Uiso 1 1 calc GR . . . .
C30 C 0.3627(2) 0.4276(4) 0.3160(4) 0.0535(16) Uani 1 1 d . . . . .
O10 O 0.1626(3) 0.3229(4) 0.5968(5) 0.116(2) Uani 1 1 d . . . . .
C23 C 0.4047(3) 0.7692(4) 0.7000(5) 0.0621(19) Uani 1 1 d . . . . .
C16 C 0.5035(2) 0.6363(4) 0.6056(4) 0.0507(15) Uani 1 1 d . . . . .
H16A H 0.501031 0.676722 0.567159 0.076 Uiso 1 1 calc GR . . . .
H16B H 0.536444 0.616649 0.604114 0.076 Uiso 1 1 calc GR . . . .
H16C H 0.496533 0.651808 0.663160 0.076 Uiso 1 1 calc GR . . . .
C28 C 0.3123(2) 0.3835(4) 0.4316(5) 0.0555(17) Uani 1 1 d . . . . .
C12 C 0.4662(3) 0.3686(4) 0.6136(5) 0.068(2) Uani 1 1 d . . . . .
H12 H 0.463957 0.318843 0.620299 0.082 Uiso 1 1 calc R . . . .
C13 C 0.5052(3) 0.4026(4) 0.6472(5) 0.0624(19) Uani 1 1 d . . . . .
H13 H 0.529615 0.375814 0.676046 0.075 Uiso 1 1 calc R . . . .
C29 C 0.3324(3) 0.3777(4) 0.3529(4) 0.0555(16) Uani 1 1 d . . . . .
H29 H 0.325109 0.336292 0.321264 0.067 Uiso 1 1 calc R . . . .
C33 C 0.2418(2) 0.5518(4) 0.4168(5) 0.0586(18) Uani 1 1 d . . . . .
C6 C 0.3354(3) 0.7772(6) 0.1890(6) 0.077(2) Uani 1 1 d . . . . .
H6 H 0.319652 0.749831 0.146240 0.092 Uiso 1 1 calc R . . . .
C32 C 0.1995(3) 0.5485(4) 0.3545(6) 0.074(2) Uani 1 1 d . . . . .
H32A H 0.209942 0.565972 0.299503 0.111 Uiso 1 1 calc GR . . . .
H32B H 0.172808 0.577914 0.374736 0.111 Uiso 1 1 calc GR . . . .
H32C H 0.188390 0.499548 0.348798 0.111 Uiso 1 1 calc GR . . . .
C3 C 0.3811(3) 0.8612(4) 0.3179(6) 0.069(2) Uani 1 1 d . . . . .
H3 H 0.395869 0.889287 0.361000 0.083 Uiso 1 1 calc R . . . .
O11 O 0.1329(3) 0.4288(5) 0.6426(6) 0.131(3) Uani 1 1 d . . . . .
C24 C 0.3543(3) 0.7754(4) 0.6920(5) 0.0630(19) Uani 1 1 d . . . . .
H24 H 0.337892 0.790779 0.740985 0.076 Uiso 1 1 calc R . . . .
C5 C 0.3455(3) 0.8482(6) 0.1784(6) 0.083(3) Uani 1 1 d . . . . .
H5 H 0.337324 0.869683 0.125829 0.100 Uiso 1 1 calc R . . . .
C20 C 0.5043(3) 0.8197(4) 0.4989(5) 0.0608(18) Uani 1 1 d . . . . .
C8 C 0.3318(3) 0.6191(5) 0.2442(5) 0.070(2) Uani 1 1 d . . . . .
H8A H 0.351256 0.618616 0.193048 0.105 Uiso 1 1 calc GR . . . .
H8B H 0.297235 0.623323 0.228668 0.105 Uiso 1 1 calc GR . . . .
H8C H 0.337213 0.575146 0.275661 0.105 Uiso 1 1 calc GR . . . .
C4 C 0.3669(3) 0.8893(6) 0.2410(7) 0.091(3) Uani 1 1 d . . . . .
H4 H 0.372058 0.938176 0.230694 0.109 Uiso 1 1 calc R . . . .
C22 C 0.4300(3) 0.7804(5) 0.7822(5) 0.080(2) Uani 1 1 d . . . . .
H22A H 0.463729 0.763795 0.778826 0.121 Uiso 1 1 calc GR . . . .
H22B H 0.413248 0.753972 0.826175 0.121 Uiso 1 1 calc GR . . . .
H22C H 0.429865 0.830818 0.796127 0.121 Uiso 1 1 calc GR . . . .
C36 C 0.2543(3) 0.5782(5) 0.6560(5) 0.072(2) Uani 1 1 d . . . . .
H36A H 0.253558 0.532327 0.684554 0.108 Uiso 1 1 calc GR . . . .
H36B H 0.221956 0.599831 0.657173 0.108 Uiso 1 1 calc GR . . . .
H36C H 0.277933 0.609092 0.684861 0.108 Uiso 1 1 calc GR . . . .
O12 O 0.2168(3) 0.4080(7) 0.6409(6) 0.161(4) Uani 1 1 d . . . . .
C34 C 0.2341(3) 0.5659(4) 0.5022(5) 0.066(2) Uani 1 1 d . . . . .
H34 H 0.201515 0.574913 0.517959 0.079 Uiso 1 1 calc R . . . .
O9 O 0.1726(4) 0.4200(5) 0.5141(5) 0.141(3) Uani 1 1 d . . . . .
C18 C 0.4397(3) 0.8995(4) 0.5465(6) 0.072(2) Uani 1 1 d . . . . .
C19 C 0.4880(3) 0.8821(4) 0.5329(6) 0.078(2) Uani 1 1 d . . . . .
H19 H 0.511851 0.916289 0.548412 0.094 Uiso 1 1 calc R . . . .
C27 C 0.2828(3) 0.3238(4) 0.4660(6) 0.077(2) Uani 1 1 d . . . . .
H27A H 0.304737 0.286593 0.486959 0.116 Uiso 1 1 calc GR . . . .
H27B H 0.261554 0.304680 0.421250 0.116 Uiso 1 1 calc GR . . . .
H27C H 0.262973 0.341090 0.512369 0.116 Uiso 1 1 calc GR . . . .
C21 C 0.5576(3) 0.8145(5) 0.4737(6) 0.078(2) Uani 1 1 d . . . . .
H21A H 0.570106 0.767334 0.487467 0.117 Uiso 1 1 calc GR . . . .
H21B H 0.576755 0.850113 0.504463 0.117 Uiso 1 1 calc GR . . . .
H21C H 0.560098 0.822712 0.412865 0.117 Uiso 1 1 calc GR . . . .
C17 C 0.4266(4) 0.9713(5) 0.5752(9) 0.108(4) Uani 1 1 d . . . . .
H17A H 0.406635 0.994608 0.531487 0.162 Uiso 1 1 calc GR . . . .
H17B H 0.456325 0.998760 0.585672 0.162 Uiso 1 1 calc GR . . . .
H17C H 0.408146 0.967953 0.627302 0.162 Uiso 1 1 calc GR . . . .
C25 C 0.3248(2) 0.7619(3) 0.6214(6) 0.060(2) Uani 1 1 d . . . . .
C26 C 0.2700(3) 0.7652(4) 0.6266(7) 0.077(3) Uani 1 1 d . . . . .
H26A H 0.258502 0.811345 0.606344 0.116 Uiso 1 1 calc GR . . . .
H26B H 0.260372 0.758705 0.685320 0.116 Uiso 1 1 calc GR . . . .
H26C H 0.255438 0.727848 0.591559 0.116 Uiso 1 1 calc GR . . . .


_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 O4 1.999(4) . ?
Ru1 O3 2.050(5) . ?
Ru1 O2 2.015(4) . ?
Ru1 O1 2.019(4) . ?
Ru1 N1 2.019(5) . ?
Ru1 N2 2.008(6) . ?
Ru2 O6 2.012(4) . ?
Ru2 O7 2.011(4) . ?
Ru2 O5 2.019(4) . ?
Ru2 O8 1.988(5) . ?
Ru2 N4 2.014(5) . ?
Ru2 N3 2.009(5) . ?
Cl1 O10 1.396(8) . ?
Cl1 O11 1.428(8) . ?
Cl1 O12 1.413(7) . ?
Cl1 O9 1.428(7) . ?
O6 C30 1.279(8) . ?
O4 C25 1.282(10) . ?
O3 C23 1.279(9) . ?
O7 C33 1.269(8) . ?
O5 C28 1.283(8) . ?
O2 C20 1.267(8) . ?
O8 C35 1.262(8) . ?
O1 C18 1.304(9) . ?
N4 C9 1.317(8) . ?
N4 C10 1.389(8) . ?
N3 N1 1.392(7) . ?
N3 C1 1.377(8) . ?
N1 C9 1.378(8) . ?
N2 C1 1.327(8) . ?
N2 C2 1.390(9) . ?
N5 C1 1.357(8) . ?
N5 C7 1.387(9) . ?
N5 C8 1.470(10) . ?
N6 C9 1.365(8) . ?
N6 C15 1.380(8) . ?
N6 C16 1.439(8) . ?
C15 C14 1.405(9) . ?
C15 C10 1.398(9) . ?
C14 H14 0.9500 . ?
C14 C13 1.371(10) . ?
C7 C2 1.378(11) . ?
C7 C6 1.413(11) . ?
C10 C11 1.386(9) . ?
C35 C36 1.507(10) . ?
C35 C34 1.379(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(10) . ?
C2 C3 1.399(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C30 1.493(10) . ?
C30 C29 1.395(10) . ?
C23 C24 1.395(10) . ?
C23 C22 1.480(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C28 C29 1.378(10) . ?
C28 C27 1.499(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.352(11) . ?
C13 H13 0.9500 . ?
C29 H29 0.9500 . ?
C33 C32 1.511(10) . ?
C33 C34 1.400(11) . ?
C6 H6 0.9500 . ?
C6 C5 1.383(13) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.380(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(12) . ?
C5 H5 0.9500 . ?
C5 C4 1.384(15) . ?
C20 C19 1.379(11) . ?
C20 C21 1.528(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 H4 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34 H34 0.9500 . ?
C18 C19 1.386(11) . ?
C18 C17 1.481(12) . ?
C19 H19 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C25 C26 1.512(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
O4 Ru1 O3 92.7(2) . . ?
O4 Ru1 O2 175.11(19) . . ?
O4 Ru1 O1 86.18(18) . . ?
O4 Ru1 N1 88.79(18) . . ?
O4 Ru1 N2 84.5(2) . . ?
O2 Ru1 O3 89.34(19) . . ?
O2 Ru1 O1 89.60(19) . . ?
O2 Ru1 N1 95.21(19) . . ?
O1 Ru1 O3 83.97(18) . . ?
N1 Ru1 O3 100.85(18) . . ?
N1 Ru1 O1 173.20(19) . . ?
N2 Ru1 O3 175.83(18) . . ?
N2 Ru1 O2 93.7(2) . . ?
N2 Ru1 O1 98.8(2) . . ?
N2 Ru1 N1 76.1(2) . . ?
O6 Ru2 O5 90.02(18) . . ?
O6 Ru2 N4 93.86(19) . . ?
O7 Ru2 O6 88.55(18) . . ?
O7 Ru2 O5 85.04(18) . . ?
O7 Ru2 N4 176.5(2) . . ?
O8 Ru2 O6 174.47(19) . . ?
O8 Ru2 O7 92.84(19) . . ?
O8 Ru2 O5 84.77(19) . . ?
O8 Ru2 N4 85.0(2) . . ?
O8 Ru2 N3 90.5(2) . . ?
N4 Ru2 O5 97.54(19) . . ?
N3 Ru2 O6 94.57(19) . . ?
N3 Ru2 O7 99.74(19) . . ?
N3 Ru2 O5 173.44(19) . . ?
N3 Ru2 N4 77.5(2) . . ?
O10 Cl1 O11 108.2(5) . . ?
O10 Cl1 O12 109.5(6) . . ?
O10 Cl1 O9 107.5(5) . . ?
O12 Cl1 O11 110.9(6) . . ?
O12 Cl1 O9 110.9(6) . . ?
O9 Cl1 O11 109.8(6) . . ?
C30 O6 Ru2 124.6(4) . . ?
C25 O4 Ru1 122.4(5) . . ?
C23 O3 Ru1 122.7(5) . . ?
C33 O7 Ru2 122.4(5) . . ?
C28 O5 Ru2 124.2(4) . . ?
C20 O2 Ru1 124.0(5) . . ?
C35 O8 Ru2 123.8(5) . . ?
C18 O1 Ru1 123.6(5) . . ?
C9 N4 Ru2 113.2(4) . . ?
C9 N4 C10 108.3(5) . . ?
C10 N4 Ru2 138.5(4) . . ?
N1 N3 Ru2 114.8(4) . . ?
C1 N3 Ru2 136.2(4) . . ?
C1 N3 N1 108.8(5) . . ?
N3 N1 Ru1 114.5(4) . . ?
C9 N1 Ru1 135.5(4) . . ?
C9 N1 N3 109.1(5) . . ?
C1 N2 Ru1 114.2(4) . . ?
C1 N2 C2 106.4(6) . . ?
C2 N2 Ru1 139.0(5) . . ?
C1 N5 C7 104.8(6) . . ?
C1 N5 C8 130.6(6) . . ?
C7 N5 C8 123.8(6) . . ?
C9 N6 C15 105.6(5) . . ?
C9 N6 C16 130.6(5) . . ?
C15 N6 C16 123.7(5) . . ?
N4 C9 N1 120.3(5) . . ?
N4 C9 N6 111.6(5) . . ?
N6 C9 N1 128.1(5) . . ?
N2 C1 N3 118.7(6) . . ?
N2 C1 N5 112.9(6) . . ?
N5 C1 N3 128.3(6) . . ?
N6 C15 C14 132.2(6) . . ?
N6 C15 C10 108.6(5) . . ?
C10 C15 C14 119.2(6) . . ?
C15 C14 H14 121.3 . . ?
C13 C14 C15 117.3(7) . . ?
C13 C14 H14 121.3 . . ?
N5 C7 C6 130.0(8) . . ?
C2 C7 N5 108.7(6) . . ?
C2 C7 C6 121.3(8) . . ?
N4 C10 C15 105.8(6) . . ?
C11 C10 N4 131.8(6) . . ?
C11 C10 C15 122.4(6) . . ?
O8 C35 C36 114.4(6) . . ?
O8 C35 C34 125.5(7) . . ?
C34 C35 C36 120.1(7) . . ?
C10 C11 H11 121.9 . . ?
C12 C11 C10 116.1(7) . . ?
C12 C11 H11 121.9 . . ?
N2 C2 C3 130.3(8) . . ?
C7 C2 N2 107.3(7) . . ?
C7 C2 C3 122.4(7) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
O6 C30 C31 114.3(6) . . ?
O6 C30 C29 126.0(7) . . ?
C29 C30 C31 119.7(6) . . ?
O3 C23 C24 124.3(8) . . ?
O3 C23 C22 114.6(7) . . ?
C24 C23 C22 121.1(7) . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C28 C29 126.1(6) . . ?
O5 C28 C27 114.0(7) . . ?
C29 C28 C27 119.9(7) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 C11 122.6(7) . . ?
C13 C12 H12 118.7 . . ?
C14 C13 H13 118.8 . . ?
C12 C13 C14 122.4(7) . . ?
C12 C13 H13 118.8 . . ?
C30 C29 H29 117.3 . . ?
C28 C29 C30 125.3(7) . . ?
C28 C29 H29 117.3 . . ?
O7 C33 C32 112.8(7) . . ?
O7 C33 C34 126.5(6) . . ?
C34 C33 C32 120.8(7) . . ?
C7 C6 H6 122.2 . . ?
C5 C6 C7 115.5(9) . . ?
C5 C6 H6 122.2 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C2 C3 H3 121.9 . . ?
C4 C3 C2 116.2(9) . . ?
C4 C3 H3 121.9 . . ?
C23 C24 H24 115.9 . . ?
C25 C24 C23 128.2(8) . . ?
C25 C24 H24 115.9 . . ?
C6 C5 H5 118.5 . . ?
C6 C5 C4 122.9(9) . . ?
C4 C5 H5 118.5 . . ?
O2 C20 C19 126.6(7) . . ?
O2 C20 C21 114.6(7) . . ?
C19 C20 C21 118.6(7) . . ?
N5 C8 H8A 109.5 . . ?
N5 C8 H8B 109.5 . . ?
N5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C4 C5 121.7(9) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C34 C33 126.6(7) . . ?
C35 C34 H34 116.7 . . ?
C33 C34 H34 116.7 . . ?
O1 C18 C19 124.7(7) . . ?
O1 C18 C17 114.9(7) . . ?
C19 C18 C17 120.3(7) . . ?
C20 C19 C18 125.7(7) . . ?
C20 C19 H19 117.2 . . ?
C18 C19 H19 117.2 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C25 C24 126.3(6) . . ?
O4 C25 C26 112.9(8) . . ?
C24 C25 C26 120.8(8) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O4 C25 C24 -8.7(9) . . . . ?
Ru1 O4 C25 C26 170.7(4) . . . . ?
Ru1 O3 C23 C24 11.2(10) . . . . ?
Ru1 O3 C23 C22 -169.0(5) . . . . ?
Ru1 O2 C20 C19 -12.6(11) . . . . ?
Ru1 O2 C20 C21 173.0(5) . . . . ?
Ru1 O1 C18 C19 16.7(12) . . . . ?
Ru1 O1 C18 C17 -166.8(7) . . . . ?
Ru1 N1 C9 N4 155.3(5) . . . . ?
Ru1 N1 C9 N6 -28.9(9) . . . . ?
Ru1 N2 C1 N3 -8.1(7) . . . . ?
Ru1 N2 C1 N5 176.2(4) . . . . ?
Ru1 N2 C2 C7 -173.4(5) . . . . ?
Ru1 N2 C2 C3 6.8(12) . . . . ?
Ru2 O6 C30 C31 168.8(4) . . . . ?
Ru2 O6 C30 C29 -11.5(9) . . . . ?
Ru2 O7 C33 C32 -172.4(5) . . . . ?
Ru2 O7 C33 C34 8.3(10) . . . . ?
Ru2 O5 C28 C29 14.3(10) . . . . ?
Ru2 O5 C28 C27 -168.7(5) . . . . ?
Ru2 O8 C35 C36 166.2(5) . . . . ?
Ru2 O8 C35 C34 -16.4(10) . . . . ?
Ru2 N4 C9 N1 -4.1(7) . . . . ?
Ru2 N4 C9 N6 179.5(4) . . . . ?
Ru2 N4 C10 C15 179.1(5) . . . . ?
Ru2 N4 C10 C11 0.1(12) . . . . ?
Ru2 N3 N1 Ru1 -147.1(3) . . . . ?
Ru2 N3 N1 C9 23.6(5) . . . . ?
Ru2 N3 C1 N2 160.9(5) . . . . ?
Ru2 N3 C1 N5 -24.2(10) . . . . ?
O6 C30 C29 C28 -2.2(11) . . . . ?
O3 C23 C24 C25 4.6(13) . . . . ?
O7 C33 C34 C35 -3.2(13) . . . . ?
O5 C28 C29 C30 0.6(12) . . . . ?
O2 C20 C19 C18 -5.1(15) . . . . ?
O8 C35 C34 C33 7.6(13) . . . . ?
O1 C18 C19 C20 2.8(16) . . . . ?
N4 C10 C11 C12 177.1(7) . . . . ?
N3 N1 C9 N4 -12.6(7) . . . . ?
N3 N1 C9 N6 163.2(6) . . . . ?
N1 N3 C1 N2 -12.8(7) . . . . ?
N1 N3 C1 N5 162.1(6) . . . . ?
N2 C2 C3 C4 178.2(7) . . . . ?
N5 C7 C2 N2 0.5(8) . . . . ?
N5 C7 C2 C3 -179.7(6) . . . . ?
N5 C7 C6 C5 -178.2(7) . . . . ?
N6 C15 C14 C13 179.7(7) . . . . ?
N6 C15 C10 N4 2.5(7) . . . . ?
N6 C15 C10 C11 -178.4(6) . . . . ?
C9 N4 C10 C15 -1.5(7) . . . . ?
C9 N4 C10 C11 179.5(7) . . . . ?
C9 N6 C15 C14 177.3(7) . . . . ?
C9 N6 C15 C10 -2.5(7) . . . . ?
C1 N3 N1 Ru1 28.0(5) . . . . ?
C1 N3 N1 C9 -161.2(5) . . . . ?
C1 N2 C2 C7 -1.5(7) . . . . ?
C1 N2 C2 C3 178.8(7) . . . . ?
C1 N5 C7 C2 0.6(7) . . . . ?
C1 N5 C7 C6 179.4(8) . . . . ?
C15 N6 C9 N4 1.6(7) . . . . ?
C15 N6 C9 N1 -174.4(6) . . . . ?
C15 C14 C13 C12 -0.6(11) . . . . ?
C15 C10 C11 C12 -1.8(10) . . . . ?
C14 C15 C10 N4 -177.3(6) . . . . ?
C14 C15 C10 C11 1.8(10) . . . . ?
C7 N5 C1 N3 -176.8(6) . . . . ?
C7 N5 C1 N2 -1.6(7) . . . . ?
C7 C2 C3 C4 -1.5(11) . . . . ?
C7 C6 C5 C4 -2.1(13) . . . . ?
C10 N4 C9 N1 176.3(5) . . . . ?
C10 N4 C9 N6 -0.1(7) . . . . ?
C10 C15 C14 C13 -0.5(9) . . . . ?
C10 C11 C12 C13 0.6(11) . . . . ?
C11 C12 C13 C14 0.6(12) . . . . ?
C2 N2 C1 N3 177.6(5) . . . . ?
C2 N2 C1 N5 2.0(7) . . . . ?
C2 C7 C6 C5 0.5(11) . . . . ?
C2 C3 C4 C5 -0.1(12) . . . . ?
C31 C30 C29 C28 177.5(7) . . . . ?
C23 C24 C25 O4 -6.3(12) . . . . ?
C23 C24 C25 C26 174.4(7) . . . . ?
C16 N6 C9 N4 177.6(6) . . . . ?
C16 N6 C9 N1 1.5(10) . . . . ?
C16 N6 C15 C14 1.0(11) . . . . ?
C16 N6 C15 C10 -178.8(6) . . . . ?
C6 C7 C2 N2 -178.4(7) . . . . ?
C6 C7 C2 C3 1.4(11) . . . . ?
C6 C5 C4 C3 2.0(14) . . . . ?
C32 C33 C34 C35 177.6(7) . . . . ?
C8 N5 C1 N3 -7.4(11) . . . . ?
C8 N5 C1 N2 167.7(6) . . . . ?
C8 N5 C7 C2 -169.7(6) . . . . ?
C8 N5 C7 C6 9.1(12) . . . . ?
C22 C23 C24 C25 -175.1(8) . . . . ?
C36 C35 C34 C33 -175.2(8) . . . . ?
C27 C28 C29 C30 -176.2(7) . . . . ?
C21 C20 C19 C18 169.1(9) . . . . ?
C17 C18 C19 C20 -173.6(10) . . . . ?

_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 0.000 0.423 0.250 138.9 16.2 ?
2 0.000 0.577 0.750 138.9 16.2 ?
3 0.500 -0.077 0.250 138.9 16.2 ?
4 0.500 0.077 0.750 138.9 16.2 ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.544
_oxdiff_exptl_absorpt_empirical_full_min 0.414
####################################################################### 
# 
# 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 2068341'
loop_
_audit_author_name
_audit_author_address
'Sanjib Panda'
;PhD
India
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;
_audit_creation_date             2020-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H42 N6 O8 Ru2'
_chemical_formula_sum            'C36 H42 N6 O8 Ru2'
_chemical_formula_weight         888.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H30N6O8Ru2
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'

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

_cell_length_a                   11.6157(2)
_cell_length_b                   11.8944(3)
_cell_length_c                   15.6228(3)
_cell_angle_alpha                68.586(2)
_cell_angle_beta                 89.761(2)
_cell_angle_gamma                76.019(2)
_cell_volume                     1941.48(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25230
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.1070
_cell_measurement_theta_min      1.8440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.031
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            81212
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.308
_diffrn_reflns_theta_min         1.895
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -339.92  20.08   0.50    3.00  20.13  -8.96 -59.24    --   720
  2  ω    -69.41 -12.41   0.50    3.00    --   -9.01 114.06 164.95  114
  3  ω    -50.81  25.69   0.50    3.00    --   -9.01  80.44 -27.87  153
  4  ω   -104.62  19.88   0.50    3.00    --   -8.96 -59.25 -51.92  249
  5  ω    -52.62  22.38   0.50    3.00    --   -9.01  83.69  57.22  150
  6  ω   -104.62  19.88   0.50    3.00    --   -8.96 -59.25 164.08  249
  7  φ   -349.73   8.77   0.50    3.00  13.43  -8.96 -31.50    --   717
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0102150000
_diffrn_orient_matrix_UB_12      0.0435579000
_diffrn_orient_matrix_UB_13      -0.0463019000
_diffrn_orient_matrix_UB_21      0.0532904000
_diffrn_orient_matrix_UB_22      -0.0341325000
_diffrn_orient_matrix_UB_23      -0.0106910000
_diffrn_orient_matrix_UB_31      -0.0324089000
_diffrn_orient_matrix_UB_32      -0.0365110000
_diffrn_orient_matrix_UB_33      -0.0118716000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9466
_reflns_number_total             12094
_reflns_odcompleteness_completeness 87.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.24
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.602
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         12094
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+4.2137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1167
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C14(H14), C29(H29), C13(H13), C3(H3), C12(H12), C34(H34), C19(H19),
 C24(H24), C6(H6), C4(H4), C5(H5)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C27(H27A,H27B,H27C), C36(H36A,H36B,H36C), C16(H16A,H16B,
 H16C), C22(H22A,H22B,H22C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C26(H26A,
 H26B,H26C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ru2 Ru 0.71097(2) 0.26645(2) 0.88637(2) 0.02387(7) Uani 1 1 d . . . . .
Ru1 Ru 0.34662(2) 0.48296(2) 0.70719(2) 0.02381(7) Uani 1 1 d . . . . .
O7 O 0.70875(19) 0.0847(2) 0.96122(15) 0.0288(4) Uani 1 1 d . . . . .
O1 O 0.17067(19) 0.5038(2) 0.67598(15) 0.0308(5) Uani 1 1 d . . . . .
O8 O 0.59960(19) 0.3328(2) 0.96580(15) 0.0287(4) Uani 1 1 d . . . . .
O5 O 0.84266(19) 0.2349(2) 0.98534(15) 0.0302(5) Uani 1 1 d . . . . .
O4 O 0.30990(19) 0.4008(2) 0.83787(15) 0.0292(4) Uani 1 1 d . . . . .
O3 O 0.2903(2) 0.6597(2) 0.70887(16) 0.0308(5) Uani 1 1 d . . . . .
O6 O 0.83501(19) 0.2106(2) 0.80657(15) 0.0307(5) Uani 1 1 d . . . . .
O2 O 0.3699(2) 0.5590(2) 0.57125(15) 0.0320(5) Uani 1 1 d . . . . .
N3 N 0.5745(2) 0.3108(2) 0.79395(17) 0.0237(5) Uani 1 1 d . . . . .
N1 N 0.5178(2) 0.4413(2) 0.75097(17) 0.0249(5) Uani 1 1 d . . . . .
N4 N 0.7017(2) 0.4462(2) 0.80983(17) 0.0264(5) Uani 1 1 d . . . . .
N5 N 0.5547(2) 0.1313(2) 0.75647(18) 0.0285(5) Uani 1 1 d . . . . .
N2 N 0.4101(2) 0.3105(2) 0.70828(17) 0.0259(5) Uani 1 1 d . . . . .
N6 N 0.5958(2) 0.6275(2) 0.70355(18) 0.0288(5) Uani 1 1 d . . . . .
C1 C 0.5154(3) 0.2498(3) 0.7582(2) 0.0253(6) Uani 1 1 d . . . . .
C28 C 0.9523(3) 0.1824(3) 0.9853(2) 0.0303(6) Uani 1 1 d . . . . .
C9 C 0.5991(3) 0.5047(3) 0.7552(2) 0.0261(6) Uani 1 1 d . . . . .
C18 C 0.1161(3) 0.5614(3) 0.5959(2) 0.0334(7) Uani 1 1 d . . . . .
C10 C 0.7683(3) 0.5318(3) 0.7943(2) 0.0277(6) Uani 1 1 d . . . . .
C33 C 0.6484(3) 0.0542(3) 1.0305(2) 0.0298(6) Uani 1 1 d . . . . .
C35 C 0.5586(3) 0.2650(3) 1.0362(2) 0.0312(6) Uani 1 1 d . . . . .
C30 C 0.9467(3) 0.1715(3) 0.8291(2) 0.0337(7) Uani 1 1 d . . . . .
C2 C 0.3798(3) 0.2331(3) 0.6696(2) 0.0278(6) Uani 1 1 d . . . . .
C15 C 0.7028(3) 0.6461(3) 0.7277(2) 0.0302(6) Uani 1 1 d . . . . .
C11 C 0.8804(3) 0.5202(3) 0.8318(2) 0.0352(7) Uani 1 1 d . . . . .
H11 H 0.924608 0.444601 0.874978 0.042 Uiso 1 1 calc R . . . .
C23 C 0.2523(3) 0.6797(3) 0.7806(2) 0.0332(7) Uani 1 1 d . . . . .
C7 C 0.4701(3) 0.1209(3) 0.6995(2) 0.0297(6) Uani 1 1 d . . . . .
C8 C 0.6703(3) 0.0413(3) 0.7878(3) 0.0365(7) Uani 1 1 d . . . . .
H8A H 0.724950 0.078854 0.806407 0.055 Uiso 1 1 calc GR . . . .
H8B H 0.700006 0.016029 0.738412 0.055 Uiso 1 1 calc GR . . . .
H8C H 0.662068 -0.030512 0.839247 0.055 Uiso 1 1 calc GR . . . .
C14 C 0.7472(3) 0.7511(3) 0.6974(3) 0.0373(7) Uani 1 1 d . . . . .
H14 H 0.704240 0.826055 0.652665 0.045 Uiso 1 1 calc R . . . .
C20 C 0.2879(3) 0.6053(3) 0.5054(2) 0.0350(7) Uani 1 1 d . . . . .
C27 C 1.0296(3) 0.1558(4) 1.0707(3) 0.0401(8) Uani 1 1 d . . . . .
H27A H 1.040506 0.232767 1.071761 0.060 Uiso 1 1 calc GR . . . .
H27B H 1.105710 0.101573 1.070649 0.060 Uiso 1 1 calc GR . . . .
H27C H 0.992160 0.116029 1.124279 0.060 Uiso 1 1 calc GR . . . .
C25 C 0.2612(3) 0.4616(3) 0.8866(2) 0.0324(7) Uani 1 1 d . . . . .
C29 C 1.0036(3) 0.1523(3) 0.9128(2) 0.0384(8) Uani 1 1 d . . . . .
H29 H 1.085162 0.115176 0.921871 0.046 Uiso 1 1 calc R . . . .
C13 C 0.8585(3) 0.7389(3) 0.7368(3) 0.0408(8) Uani 1 1 d . . . . .
H13 H 0.890165 0.807969 0.719207 0.049 Uiso 1 1 calc R . . . .
C3 C 0.2833(3) 0.2519(3) 0.6097(2) 0.0350(7) Uani 1 1 d . . . . .
H3 H 0.223166 0.325912 0.590217 0.042 Uiso 1 1 calc R . . . .
C12 C 0.9244(3) 0.6255(4) 0.8025(3) 0.0404(8) Uani 1 1 d . . . . .
H12 H 0.999082 0.620509 0.826978 0.048 Uiso 1 1 calc R . . . .
C36 C 0.4863(3) 0.3351(4) 1.0897(3) 0.0398(8) Uani 1 1 d . . . . .
H36A H 0.538903 0.350141 1.129195 0.060 Uiso 1 1 calc GR . . . .
H36B H 0.436246 0.286430 1.126566 0.060 Uiso 1 1 calc GR . . . .
H36C H 0.437764 0.413456 1.047557 0.060 Uiso 1 1 calc GR . . . .
C34 C 0.5780(3) 0.1356(3) 1.0675(2) 0.0355(7) Uani 1 1 d . . . . .
H34 H 0.539895 0.099087 1.118882 0.043 Uiso 1 1 calc R . . . .
C16 C 0.5162(3) 0.7151(3) 0.6225(3) 0.0408(8) Uani 1 1 d . . . . .
H16A H 0.477519 0.670023 0.597118 0.061 Uiso 1 1 calc GR . . . .
H16B H 0.561451 0.760230 0.577163 0.061 Uiso 1 1 calc GR . . . .
H16C H 0.457370 0.772840 0.639993 0.061 Uiso 1 1 calc GR . . . .
C22 C 0.2183(4) 0.8159(4) 0.7686(3) 0.0495(10) Uani 1 1 d . . . . .
H22A H 0.281415 0.853353 0.742977 0.074 Uiso 1 1 calc GR . . . .
H22B H 0.205248 0.822340 0.827576 0.074 Uiso 1 1 calc GR . . . .
H22C H 0.146635 0.858474 0.727771 0.074 Uiso 1 1 calc GR . . . .
C19 C 0.1669(3) 0.6104(4) 0.5141(2) 0.0416(8) Uani 1 1 d . . . . .
H19 H 0.115720 0.650363 0.460195 0.050 Uiso 1 1 calc R . . . .
C24 C 0.2386(3) 0.5906(3) 0.8640(3) 0.0366(7) Uani 1 1 d . . . . .
H24 H 0.211429 0.619753 0.910094 0.044 Uiso 1 1 calc R . . . .
C32 C 0.6551(3) -0.0832(3) 1.0755(3) 0.0403(8) Uani 1 1 d . . . . .
H32A H 0.580268 -0.097484 1.062862 0.060 Uiso 1 1 calc GR . . . .
H32B H 0.672322 -0.110145 1.141069 0.060 Uiso 1 1 calc GR . . . .
H32C H 0.717082 -0.129521 1.051402 0.060 Uiso 1 1 calc GR . . . .
C6 C 0.4660(3) 0.0249(3) 0.6695(2) 0.0372(7) Uani 1 1 d . . . . .
H6 H 0.525373 -0.049747 0.689371 0.045 Uiso 1 1 calc R . . . .
C31 C 1.0200(4) 0.1469(4) 0.7546(3) 0.0492(10) Uani 1 1 d . . . . .
H31A H 0.978928 0.110811 0.722507 0.074 Uiso 1 1 calc GR . . . .
H31B H 1.095911 0.090142 0.782173 0.074 Uiso 1 1 calc GR . . . .
H31C H 1.031835 0.224149 0.711780 0.074 Uiso 1 1 calc GR . . . .
C4 C 0.2797(4) 0.1562(3) 0.5796(3) 0.0417(8) Uani 1 1 d . . . . .
H4 H 0.216011 0.166064 0.539329 0.050 Uiso 1 1 calc R . . . .
C26 C 0.2192(4) 0.3832(4) 0.9739(3) 0.0455(9) Uani 1 1 d . . . . .
H26A H 0.148101 0.363523 0.959335 0.068 Uiso 1 1 calc GR . . . .
H26B H 0.202439 0.428627 1.014186 0.068 Uiso 1 1 calc GR . . . .
H26C H 0.280028 0.307219 1.004144 0.068 Uiso 1 1 calc GR . . . .
C17 C -0.0163(3) 0.5706(4) 0.5915(3) 0.0482(10) Uani 1 1 d . . . . .
H17A H -0.029460 0.490358 0.626501 0.072 Uiso 1 1 calc GR . . . .
H17B H -0.047099 0.596998 0.528391 0.072 Uiso 1 1 calc GR . . . .
H17C H -0.056349 0.630311 0.616874 0.072 Uiso 1 1 calc GR . . . .
C5 C 0.3704(4) 0.0453(3) 0.6092(3) 0.0428(8) Uani 1 1 d . . . . .
H5 H 0.366045 -0.016721 0.587374 0.051 Uiso 1 1 calc R . . . .
C21 C 0.3306(4) 0.6564(5) 0.4118(3) 0.0568(11) Uani 1 1 d . . . . .
H21A H 0.350482 0.733217 0.403771 0.085 Uiso 1 1 calc GR . . . .
H21B H 0.268763 0.671817 0.365237 0.085 Uiso 1 1 calc GR . . . .
H21C H 0.399798 0.597023 0.406382 0.085 Uiso 1 1 calc GR . . . .


_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
Ru2 O7 2.055(2) . ?
Ru2 O8 2.011(2) . ?
Ru2 O5 2.047(2) . ?
Ru2 O6 2.049(2) . ?
Ru2 N3 1.984(2) . ?
Ru2 N4 2.009(3) . ?
Ru1 O1 2.037(2) . ?
Ru1 O4 2.011(2) . ?
Ru1 O3 2.056(2) . ?
Ru1 O2 2.028(2) . ?
Ru1 N1 1.988(2) . ?
Ru1 N2 1.999(2) . ?
O7 C33 1.275(4) . ?
O1 C18 1.267(4) . ?
O8 C35 1.273(4) . ?
O5 C28 1.276(4) . ?
O4 C25 1.274(4) . ?
O3 C23 1.283(4) . ?
O6 C30 1.271(4) . ?
O2 C20 1.269(4) . ?
N3 N1 1.430(3) . ?
N3 C1 1.360(4) . ?
N1 C9 1.358(4) . ?
N4 C9 1.345(4) . ?
N4 C10 1.375(4) . ?
N5 C1 1.383(4) . ?
N5 C7 1.386(4) . ?
N5 C8 1.455(4) . ?
N2 C1 1.339(4) . ?
N2 C2 1.379(4) . ?
N6 C9 1.378(4) . ?
N6 C15 1.391(4) . ?
N6 C16 1.457(4) . ?
C28 C27 1.500(4) . ?
C28 C29 1.397(5) . ?
C18 C19 1.392(5) . ?
C18 C17 1.516(5) . ?
C10 C15 1.408(4) . ?
C10 C11 1.385(4) . ?
C33 C34 1.400(5) . ?
C33 C32 1.507(5) . ?
C35 C36 1.505(4) . ?
C35 C34 1.394(5) . ?
C30 C29 1.385(5) . ?
C30 C31 1.512(5) . ?
C2 C7 1.404(4) . ?
C2 C3 1.384(4) . ?
C15 C14 1.388(5) . ?
C11 C12 1.389(5) . ?
C23 C22 1.512(5) . ?
C23 C24 1.386(5) . ?
C7 C6 1.394(4) . ?
C14 C13 1.388(5) . ?
C20 C19 1.400(5) . ?
C20 C21 1.498(5) . ?
C25 C24 1.400(5) . ?
C25 C26 1.502(5) . ?
C13 C12 1.397(5) . ?
C3 C4 1.390(5) . ?
C6 C5 1.375(5) . ?
C4 C5 1.397(5) . ?

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
O8 Ru2 O7 92.75(9) . . ?
O8 Ru2 O5 85.44(9) . . ?
O8 Ru2 O6 174.08(9) . . ?
O5 Ru2 O7 84.40(9) . . ?
O5 Ru2 O6 90.73(9) . . ?
O6 Ru2 O7 91.36(9) . . ?
N3 Ru2 O7 98.55(9) . . ?
N3 Ru2 O8 89.55(9) . . ?
N3 Ru2 O5 174.31(9) . . ?
N3 Ru2 O6 94.05(9) . . ?
N3 Ru2 N4 77.79(10) . . ?
N4 Ru2 O7 176.12(9) . . ?
N4 Ru2 O8 85.98(9) . . ?
N4 Ru2 O5 99.14(10) . . ?
N4 Ru2 O6 90.19(10) . . ?
O1 Ru1 O3 84.55(9) . . ?
O4 Ru1 O1 83.93(9) . . ?
O4 Ru1 O3 93.21(9) . . ?
O4 Ru1 O2 173.93(9) . . ?
O2 Ru1 O1 90.82(9) . . ?
O2 Ru1 O3 89.33(9) . . ?
N1 Ru1 O1 172.40(10) . . ?
N1 Ru1 O4 89.76(10) . . ?
N1 Ru1 O3 100.08(9) . . ?
N1 Ru1 O2 95.23(10) . . ?
N1 Ru1 N2 76.81(10) . . ?
N2 Ru1 O1 98.52(10) . . ?
N2 Ru1 O4 86.69(9) . . ?
N2 Ru1 O3 176.90(9) . . ?
N2 Ru1 O2 91.08(10) . . ?
C33 O7 Ru2 123.0(2) . . ?
C18 O1 Ru1 124.9(2) . . ?
C35 O8 Ru2 124.5(2) . . ?
C28 O5 Ru2 124.8(2) . . ?
C25 O4 Ru1 123.4(2) . . ?
C23 O3 Ru1 122.5(2) . . ?
C30 O6 Ru2 124.9(2) . . ?
C20 O2 Ru1 125.5(2) . . ?
N1 N3 Ru2 115.36(17) . . ?
C1 N3 Ru2 137.4(2) . . ?
C1 N3 N1 107.2(2) . . ?
N3 N1 Ru1 115.21(18) . . ?
C9 N1 Ru1 137.1(2) . . ?
C9 N1 N3 107.6(2) . . ?
C9 N4 Ru2 112.6(2) . . ?
C9 N4 C10 107.3(3) . . ?
C10 N4 Ru2 140.1(2) . . ?
C1 N5 C7 106.0(2) . . ?
C1 N5 C8 130.1(3) . . ?
C7 N5 C8 122.7(3) . . ?
C1 N2 Ru1 113.7(2) . . ?
C1 N2 C2 107.5(2) . . ?
C2 N2 Ru1 138.8(2) . . ?
C9 N6 C15 106.4(3) . . ?
C9 N6 C16 129.0(3) . . ?
C15 N6 C16 122.8(3) . . ?
N3 C1 N5 128.5(3) . . ?
N2 C1 N3 120.0(3) . . ?
N2 C1 N5 111.1(3) . . ?
O5 C28 C27 115.0(3) . . ?
O5 C28 C29 125.5(3) . . ?
C29 C28 C27 119.4(3) . . ?
N1 C9 N6 127.8(3) . . ?
N4 C9 N1 120.9(3) . . ?
N4 C9 N6 111.1(3) . . ?
O1 C18 C19 126.4(3) . . ?
O1 C18 C17 114.8(3) . . ?
C19 C18 C17 118.8(3) . . ?
N4 C10 C15 108.2(3) . . ?
N4 C10 C11 131.0(3) . . ?
C11 C10 C15 120.8(3) . . ?
O7 C33 C34 126.2(3) . . ?
O7 C33 C32 115.6(3) . . ?
C34 C33 C32 118.2(3) . . ?
O8 C35 C36 114.6(3) . . ?
O8 C35 C34 126.0(3) . . ?
C34 C35 C36 119.4(3) . . ?
O6 C30 C29 126.0(3) . . ?
O6 C30 C31 114.6(3) . . ?
C29 C30 C31 119.4(3) . . ?
N2 C2 C7 107.8(3) . . ?
N2 C2 C3 131.1(3) . . ?
C3 C2 C7 121.1(3) . . ?
N6 C15 C10 107.0(3) . . ?
C14 C15 N6 131.3(3) . . ?
C14 C15 C10 121.7(3) . . ?
C10 C11 C12 117.6(3) . . ?
O3 C23 C22 114.4(3) . . ?
O3 C23 C24 126.6(3) . . ?
C24 C23 C22 119.0(3) . . ?
N5 C7 C2 107.6(3) . . ?
N5 C7 C6 131.2(3) . . ?
C6 C7 C2 121.2(3) . . ?
C15 C14 C13 116.9(3) . . ?
O2 C20 C19 125.9(3) . . ?
O2 C20 C21 114.0(3) . . ?
C19 C20 C21 120.1(3) . . ?
O4 C25 C24 126.7(3) . . ?
O4 C25 C26 114.0(3) . . ?
C24 C25 C26 119.1(3) . . ?
C30 C29 C28 127.2(3) . . ?
C14 C13 C12 121.6(3) . . ?
C2 C3 C4 117.6(3) . . ?
C11 C12 C13 121.3(3) . . ?
C35 C34 C33 127.5(3) . . ?
C18 C19 C20 126.1(3) . . ?
C23 C24 C25 127.2(3) . . ?
C5 C6 C7 117.1(3) . . ?
C3 C4 C5 120.8(3) . . ?
C6 C5 C4 122.1(3) . . ?

_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 0.000 0.000 0.500 177.6 42.7 ?

_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 1.350
_oxdiff_exptl_absorpt_empirical_full_min 0.705
####################################################################### 
# 
# 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_Cu_[3](BF4)2
_database_code_depnum_ccdc_archive 'CCDC 2068344'
loop_
_audit_author_name
_audit_author_address
'Sanjib Panda'
;PostDoc
India
;
_audit_update_record             
;
2021-08-15 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;
_audit_creation_date             2021-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H42 Cu2 N18, 2(B F4)'
_chemical_formula_sum            'C48 H42 B2 Cu2 F8 N18'
_chemical_formula_weight         1171.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNCuBF4Cl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.0872(6)
_cell_length_b                   12.9737(4)
_cell_length_c                   18.0164(7)
_cell_angle_alpha                107.070(3)
_cell_angle_beta                 101.629(4)
_cell_angle_gamma                90.142(3)
_cell_volume                     2639.61(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6078
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.1910
_cell_measurement_theta_min      1.7130
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.866
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1751
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            112347
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.646
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -349.73  10.27   1.00    5.00  15.59  -6.80 -31.50    --   360
  2  ω   -102.46  21.54   1.00    5.00    --   -6.80 -59.25 -51.92  124
  3  ω    -72.97  19.03   1.00    5.00    --  -27.79  86.55  52.84   92
  4  ω    -49.21  23.79   1.00    5.00    --   -6.86  81.46-164.70   73
  5  φ    -10.27 349.73   1.00    5.00  84.06  -6.80  31.50    --   360
  6  ω    -65.62 -11.62   1.00    5.00    --   -6.86 111.31 -20.43   54
  7  ω   -102.46  21.54   1.00    5.00    --   -6.80 -59.25-123.92  124
  8  φ   -339.92  20.08   1.00    5.00  22.29  -6.80 -59.25    --   360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0589527000
_diffrn_orient_matrix_UB_12      -0.0032210000
_diffrn_orient_matrix_UB_13      -0.0161097000
_diffrn_orient_matrix_UB_21      -0.0082915000
_diffrn_orient_matrix_UB_22      0.0367976000
_diffrn_orient_matrix_UB_23      0.0359902000
_diffrn_orient_matrix_UB_31      0.0077995000
_diffrn_orient_matrix_UB_32      0.0438252000
_diffrn_orient_matrix_UB_33      -0.0148595000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5946
_reflns_number_total             9294
_reflns_odcompleteness_completeness 64.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     38.56
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         9294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0823P)²+0.8431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1723
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F4B)=Sof(F1B)=Sof(F2B)=Sof(F5B)=Sof(F7B)=Sof(F8B)=Sof(F6B)=1-FVAR(1)
 Sof(F4A)=Sof(F1A)=Sof(F2A)=Sof(F5A)=Sof(F7A)=Sof(F8A)=Sof(F6A)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C6(H6), C29(H29), C14(H14), C3(H3), C18(H18), C13(H13),
 C28(H28), C11(H11), C12(H12), C5(H5), C34(H34), C4(H4), C21(H21), C42(H42),
 C45(H45), C37(H37), C19(H19), C35(H35), C44(H44), C20(H20), C43(H43), C36(H36)
3.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C23(H23A,H23B,
 H23C), C47(H47A,H47B,H47C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cu1 Cu 0.46005(5) 0.28444(4) 0.64751(3) 0.03516(19) Uani 1 1 d . . . . .
Cu2 Cu 0.52181(5) 0.21646(4) 0.81824(3) 0.03605(19) Uani 1 1 d . . . . .
N1 N 0.3921(3) 0.1327(3) 0.6271(2) 0.0324(9) Uani 1 1 d . . . . .
N10 N 0.6009(3) 0.3705(3) 0.7123(2) 0.0324(9) Uani 1 1 d . . . . .
N5 N 0.4110(3) 0.0623(3) 0.4290(2) 0.0340(9) Uani 1 1 d . . . . .
N3 N 0.3711(3) 0.0710(3) 0.5536(2) 0.0343(9) Uani 1 1 d . . . . .
N2 N 0.4791(3) 0.2109(3) 0.5318(2) 0.0343(9) Uani 1 1 d . . . . .
N8 N 0.6390(3) 0.1006(3) 0.8514(2) 0.0332(9) Uani 1 1 d . . . . .
N7 N 0.6625(3) 0.2531(3) 0.7880(2) 0.0334(9) Uani 1 1 d . . . . .
N9 N 0.7537(3) 0.2038(3) 0.8017(2) 0.0359(10) Uani 1 1 d . . . . .
N4 N 0.3816(3) 0.1250(3) 0.7547(2) 0.0332(9) Uani 1 1 d . . . . .
N12 N 0.7757(3) 0.4113(3) 0.7892(2) 0.0329(9) Uani 1 1 d . . . . .
N6 N 0.2580(3) 0.0113(3) 0.6531(2) 0.0381(10) Uani 1 1 d . . . . .
F3 F 0.0817(3) 0.0557(3) 0.3950(3) 0.0869(12) Uani 1 1 d . . . . .
N13 N 0.3360(3) 0.3827(3) 0.6633(2) 0.0396(10) Uani 1 1 d . . . . .
N16 N 0.4801(4) 0.3158(3) 0.9163(2) 0.0418(11) Uani 1 1 d . . . . .
N11 N 0.8150(3) 0.0504(3) 0.8409(2) 0.0403(10) Uani 1 1 d . . . . .
N14 N 0.3575(4) 0.3750(3) 0.7917(3) 0.0432(11) Uani 1 1 d . . . . .
F4B F 0.0496(18) 0.2368(18) 0.3938(14) 0.090(6) Uani 0.486(14) 1 d . . P A 2
N17 N 0.2128(4) 0.4786(3) 0.7300(3) 0.0490(12) Uani 1 1 d . . . . .
C1 C 0.4186(4) 0.1156(4) 0.5069(3) 0.0336(11) Uani 1 1 d . . . . .
N15 N 0.3264(4) 0.4096(3) 0.8571(3) 0.0487(12) Uani 1 1 d . . . . .
N18 N 0.3707(4) 0.4187(4) 0.9919(3) 0.0553(13) Uani 1 1 d . . . . .
C7 C 0.4716(4) 0.1266(4) 0.3997(3) 0.0346(11) Uani 1 1 d . . . . .
C30 C 0.7551(4) 0.4899(4) 0.7511(3) 0.0338(11) Uani 1 1 d . . . . .
C25 C 0.6467(4) 0.4651(3) 0.7035(3) 0.0338(11) Uani 1 1 d . . . . .
C24 C 0.6812(4) 0.3434(4) 0.7635(3) 0.0318(11) Uani 1 1 d . . . . .
C16 C 0.7345(4) 0.1206(4) 0.8301(3) 0.0356(12) Uani 1 1 d . . . . .
C2 C 0.5149(4) 0.2188(4) 0.4660(3) 0.0352(11) Uani 1 1 d . . . . .
C26 C 0.5988(5) 0.5302(4) 0.6577(3) 0.0399(12) Uani 1 1 d . . . . .
H26 H 0.525190 0.513084 0.624793 0.048 Uiso 1 1 calc R . . . .
C9 C 0.3436(4) 0.0908(4) 0.6761(3) 0.0336(11) Uani 1 1 d . . . . .
C27 C 0.6640(5) 0.6210(4) 0.6627(3) 0.0458(14) Uani 1 1 d . . . . .
H27 H 0.634460 0.667184 0.632232 0.055 Uiso 1 1 calc R . . . .
C17 C 0.6598(4) 0.0103(4) 0.8765(3) 0.0358(12) Uani 1 1 d . . . . .
C010 C 0.2402(4) -0.0077(4) 0.7210(3) 0.0369(12) Uani 1 1 d . . . . .
C6 C 0.4931(4) 0.1126(4) 0.3249(3) 0.0407(12) Uani 1 1 d . . . . .
H6 H 0.462554 0.051462 0.281071 0.049 Uiso 1 1 calc R . . . .
C22 C 0.7697(5) -0.0212(4) 0.8707(3) 0.0414(13) Uani 1 1 d . . . . .
C10 C 0.3177(4) 0.0632(4) 0.7841(3) 0.0390(12) Uani 1 1 d . . . . .
C29 C 0.8201(5) 0.5823(4) 0.7573(3) 0.0407(13) Uani 1 1 d . . . . .
H29 H 0.893109 0.600325 0.791113 0.049 Uiso 1 1 calc R . . . .
C31 C 0.8801(4) 0.4068(4) 0.8448(3) 0.0438(13) Uani 1 1 d . . . . .
H31A H 0.933891 0.365704 0.815545 0.066 Uiso 1 1 calc GR . . . .
H31B H 0.863584 0.371324 0.882837 0.066 Uiso 1 1 calc GR . . . .
H31C H 0.912906 0.480319 0.873427 0.066 Uiso 1 1 calc GR . . . .
C41 C 0.5195(5) 0.3182(4) 0.9956(3) 0.0431(13) Uani 1 1 d . . . . .
C32 C 0.3008(4) 0.4116(4) 0.7309(3) 0.0415(13) Uani 1 1 d . . . . .
C14 C 0.1681(4) -0.0838(4) 0.7321(3) 0.0441(13) Uani 1 1 d . . . . .
H14 H 0.117446 -0.132861 0.688765 0.053 Uiso 1 1 calc R . . . .
C3 C 0.5856(4) 0.2967(4) 0.4561(3) 0.0409(12) Uani 1 1 d . . . . .
H3 H 0.617640 0.357761 0.499572 0.049 Uiso 1 1 calc R . . . .
C33 C 0.2698(4) 0.4343(4) 0.6152(3) 0.0406(12) Uani 1 1 d . . . . .
C18 C 0.5895(5) -0.0473(4) 0.9065(3) 0.0451(13) Uani 1 1 d . . . . .
H18 H 0.515252 -0.027240 0.911702 0.054 Uiso 1 1 calc R . . . .
C13 C 0.1746(4) -0.0835(4) 0.8094(3) 0.0451(13) Uani 1 1 d . . . . .
H13 H 0.127835 -0.134409 0.819734 0.054 Uiso 1 1 calc R . . . .
C28 C 0.7725(5) 0.6462(4) 0.7116(3) 0.0467(14) Uani 1 1 d . . . . .
H28 H 0.814549 0.709185 0.713437 0.056 Uiso 1 1 calc R . . . .
C38 C 0.1941(4) 0.4956(4) 0.6567(4) 0.0491(14) Uani 1 1 d . . . . .
C8 C 0.3434(4) -0.0366(4) 0.3830(3) 0.0420(13) Uani 1 1 d . . . . .
H8A H 0.318625 -0.071213 0.418994 0.063 Uiso 1 1 calc GR . . . .
H8B H 0.388857 -0.085702 0.350596 0.063 Uiso 1 1 calc GR . . . .
H8C H 0.277033 -0.019914 0.348259 0.063 Uiso 1 1 calc GR . . . .
C11 C 0.3204(4) 0.0637(4) 0.8619(3) 0.0420(13) Uani 1 1 d . . . . .
H11 H 0.370275 0.113345 0.905369 0.050 Uiso 1 1 calc R . . . .
C40 C 0.3916(5) 0.3771(4) 0.9180(3) 0.0443(13) Uani 1 1 d . . . . .
C12 C 0.2495(4) -0.0092(4) 0.8741(3) 0.0453(13) Uani 1 1 d . . . . .
H12 H 0.250354 -0.010127 0.926788 0.054 Uiso 1 1 calc R . . . .
C5 C 0.5614(5) 0.1927(4) 0.3178(3) 0.0441(13) Uani 1 1 d . . . . .
H5 H 0.577830 0.186666 0.267322 0.053 Uiso 1 1 calc R . . . .
F1B F 0.1657(15) 0.1820(14) 0.5032(8) 0.092(5) Uani 0.486(14) 1 d . . P A 2
C34 C 0.2700(5) 0.4338(4) 0.5372(3) 0.0484(14) Uani 1 1 d . . . . .
H34 H 0.320250 0.392091 0.507984 0.058 Uiso 1 1 calc R . . . .
C4 C 0.6079(4) 0.2831(4) 0.3825(3) 0.0427(13) Uani 1 1 d . . . . .
H4 H 0.655633 0.335673 0.374840 0.051 Uiso 1 1 calc R . . . .
F2B F 0.1770(19) 0.1498(19) 0.3491(16) 0.163(10) Uani 0.486(14) 1 d . . P A 2
C21 C 0.8154(5) -0.1087(4) 0.8929(3) 0.0533(15) Uani 1 1 d . . . . .
H21 H 0.889750 -0.129074 0.888385 0.064 Uiso 1 1 calc R . . . .
C42 C 0.6085(5) 0.2703(4) 1.0304(3) 0.0484(14) Uani 1 1 d . . . . .
H42 H 0.656098 0.226887 0.999620 0.058 Uiso 1 1 calc R . . . .
F5B F 0.1519(15) 0.6885(19) 1.0049(13) 0.132(9) Uani 0.486(14) 1 d . . P A 2
C46 C 0.4506(5) 0.3826(4) 1.0426(3) 0.0509(15) Uani 1 1 d . . . . .
C45 C 0.4684(6) 0.4004(4) 1.1248(3) 0.0575(17) Uani 1 1 d . . . . .
H45 H 0.422132 0.444543 1.156283 0.069 Uiso 1 1 calc R . . . .
C37 C 0.1189(5) 0.5608(4) 0.6238(4) 0.0584(16) Uani 1 1 d . . . . .
H37 H 0.068364 0.603038 0.652475 0.070 Uiso 1 1 calc R . . . .
C19 C 0.6350(6) -0.1342(4) 0.9279(3) 0.0534(15) Uani 1 1 d . . . . .
H19 H 0.589654 -0.175668 0.947490 0.064 Uiso 1 1 calc R . . . .
C15 C 0.1902(5) -0.0455(4) 0.5730(3) 0.0511(15) Uani 1 1 d . . . . .
H15A H 0.172201 0.006142 0.542783 0.077 Uiso 1 1 calc GR . . . .
H15B H 0.119861 -0.078045 0.578002 0.077 Uiso 1 1 calc GR . . . .
H15C H 0.233677 -0.102283 0.545215 0.077 Uiso 1 1 calc GR . . . .
C35 C 0.1944(5) 0.4961(4) 0.5048(4) 0.0591(16) Uani 1 1 d . . . . .
H35 H 0.190968 0.495772 0.451548 0.071 Uiso 1 1 calc R . . . .
C44 C 0.5562(6) 0.3504(5) 1.1567(4) 0.0628(18) Uani 1 1 d . . . . .
H44 H 0.570474 0.358758 1.211985 0.075 Uiso 1 1 calc R . . . .
C20 C 0.7442(6) -0.1644(5) 0.9222(3) 0.0606(17) Uani 1 1 d . . . . .
H20 H 0.770959 -0.224630 0.938694 0.073 Uiso 1 1 calc R . . . .
C43 C 0.6262(5) 0.2874(5) 1.1109(3) 0.0566(16) Uani 1 1 d . . . . .
H43 H 0.687494 0.255592 1.136158 0.068 Uiso 1 1 calc R . . . .
C23 C 0.9288(5) 0.0521(5) 0.8241(4) 0.0665(18) Uani 1 1 d . . . . .
H23A H 0.935505 -0.013042 0.781179 0.100 Uiso 1 1 calc GR . . . .
H23B H 0.985354 0.054237 0.871942 0.100 Uiso 1 1 calc GR . . . .
H23C H 0.941369 0.116226 0.807883 0.100 Uiso 1 1 calc GR . . . .
C47 C 0.2773(6) 0.4862(5) 1.0139(4) 0.071(2) Uani 1 1 d . . . . .
H47A H 0.236619 0.505656 0.967526 0.106 Uiso 1 1 calc GR . . . .
H47B H 0.308151 0.552112 1.056704 0.106 Uiso 1 1 calc GR . . . .
H47C H 0.225105 0.445767 1.031887 0.106 Uiso 1 1 calc GR . . . .
C36 C 0.1223(5) 0.5602(5) 0.5486(4) 0.0624(17) Uani 1 1 d . . . . .
H36 H 0.074090 0.604735 0.524911 0.075 Uiso 1 1 calc R . . . .
C39 C 0.1462(5) 0.5214(5) 0.7908(4) 0.0652(18) Uani 1 1 d . . . . .
H39A H 0.115865 0.461573 0.805285 0.098 Uiso 1 1 calc GR . . . .
H39B H 0.083618 0.559692 0.769794 0.098 Uiso 1 1 calc GR . . . .
H39C H 0.194780 0.571400 0.837965 0.098 Uiso 1 1 calc GR . . . .
F7B F 0.0627(17) 0.7536(15) 0.9037(10) 0.132(9) Uani 0.486(14) 1 d . . P A 2
F8B F -0.0473(14) 0.7025(18) 0.9803(13) 0.143(9) Uani 0.486(14) 1 d . . P A 2
B1 B 0.1225(6) 0.1591(6) 0.4197(5) 0.0572(19) Uani 1 1 d . . . . .
B2 B 0.0600(7) 0.7225(7) 0.9675(5) 0.062(2) Uani 1 1 d . . . . .
F6B F 0.0620(12) 0.6047(9) 0.9376(9) 0.122(5) Uani 0.486(14) 1 d . . P A 2
F4A F 0.0298(16) 0.2222(14) 0.4202(11) 0.058(3) Uani 0.514(14) 1 d . . P A 1
F1A F 0.1984(18) 0.1901(11) 0.4787(16) 0.192(12) Uani 0.514(14) 1 d . . P A 1
F2A F 0.2106(11) 0.1820(13) 0.3899(9) 0.073(4) Uani 0.514(14) 1 d . . P A 1
F5A F 0.1456(12) 0.7349(17) 1.0213(7) 0.121(8) Uani 0.514(14) 1 d . . P A 1
F7A F 0.079(2) 0.8284(9) 0.9846(15) 0.253(13) Uani 0.514(14) 1 d . . P A 1
F8A F -0.012(2) 0.756(3) 1.0114(11) 0.205(13) Uani 0.514(14) 1 d . . P A 1
F6A F 0.0301(14) 0.690(2) 0.8972(9) 0.197(13) Uani 0.514(14) 1 d . . P A 1


_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
Cu1 N1 2.032(4) . ?
Cu1 N10 1.983(4) . ?
Cu1 N2 2.083(4) . ?
Cu1 N13 1.980(4) . ?
Cu2 N8 2.195(4) . ?
Cu2 N7 1.984(4) . ?
Cu2 N4 2.000(4) . ?
Cu2 N16 2.015(4) . ?
N1 N3 1.304(5) . ?
N1 C9 1.381(6) . ?
N10 C25 1.409(6) . ?
N10 C24 1.322(6) . ?
N5 C1 1.355(6) . ?
N5 C7 1.386(6) . ?
N5 C8 1.449(6) . ?
N3 C1 1.360(6) . ?
N2 C1 1.343(6) . ?
N2 C2 1.372(6) . ?
N8 C16 1.336(6) . ?
N8 C17 1.381(6) . ?
N7 N9 1.293(5) . ?
N7 C24 1.399(6) . ?
N9 C16 1.361(6) . ?
N4 C9 1.334(6) . ?
N4 C10 1.390(6) . ?
N12 C30 1.385(6) . ?
N12 C24 1.355(6) . ?
N12 C31 1.458(6) . ?
N6 C9 1.370(6) . ?
N6 C010 1.372(6) . ?
N6 C15 1.481(6) . ?
F3 B1 1.342(8) . ?
N13 C32 1.321(6) . ?
N13 C33 1.380(6) . ?
N16 C41 1.404(7) . ?
N16 C40 1.335(7) . ?
N11 C16 1.358(6) . ?
N11 C22 1.363(6) . ?
N11 C23 1.468(7) . ?
N14 N15 1.265(6) . ?
N14 C32 1.379(6) . ?
F4B B1 1.46(2) . ?
N17 C32 1.376(6) . ?
N17 C38 1.377(7) . ?
N17 C39 1.468(7) . ?
N15 C40 1.389(7) . ?
N18 C40 1.357(6) . ?
N18 C46 1.373(7) . ?
N18 C47 1.476(7) . ?
C7 C2 1.427(6) . ?
C7 C6 1.384(7) . ?
C30 C25 1.392(7) . ?
C30 C29 1.396(6) . ?
C25 C26 1.395(7) . ?
C2 C3 1.395(7) . ?
C26 C27 1.386(7) . ?
C27 C28 1.403(7) . ?
C17 C22 1.406(7) . ?
C17 C18 1.411(7) . ?
C010 C10 1.403(7) . ?
C010 C14 1.399(6) . ?
C6 C5 1.376(7) . ?
C22 C21 1.391(7) . ?
C10 C11 1.394(7) . ?
C29 C28 1.381(7) . ?
C41 C42 1.376(8) . ?
C41 C46 1.408(7) . ?
C14 C13 1.379(7) . ?
C3 C4 1.368(7) . ?
C33 C38 1.400(7) . ?
C33 C34 1.403(7) . ?
C18 C19 1.377(7) . ?
C13 C12 1.421(7) . ?
C38 C37 1.405(8) . ?
C11 C12 1.368(7) . ?
C5 C4 1.407(7) . ?
F1B B1 1.429(17) . ?
C34 C35 1.377(7) . ?
F2B B1 1.52(3) . ?
C21 C20 1.395(8) . ?
C42 C43 1.374(7) . ?
F5B B2 1.325(17) . ?
F5B F6B 1.59(3) . ?
C46 C45 1.400(8) . ?
C45 C44 1.361(9) . ?
C37 C36 1.362(9) . ?
C19 C20 1.393(8) . ?
C35 C36 1.403(8) . ?
C44 C43 1.397(8) . ?
F7B B2 1.332(14) . ?
F8B B2 1.399(16) . ?
B1 F4A 1.39(2) . ?
B1 F1A 1.219(16) . ?
B1 F2A 1.353(17) . ?
B2 F6B 1.465(14) . ?
B2 F5A 1.240(15) . ?
B2 F7A 1.326(14) . ?
B2 F8A 1.286(16) . ?
B2 F6A 1.189(15) . ?
F1A F2A 1.61(3) . ?
F5A F7A 1.68(2) . ?
F7A F8A 1.67(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 Cu1 N2 78.85(15) . . ?
N10 Cu1 N1 136.02(15) . . ?
N10 Cu1 N2 110.31(15) . . ?
N13 Cu1 N1 106.59(16) . . ?
N13 Cu1 N10 105.87(16) . . ?
N13 Cu1 N2 118.07(16) . . ?
N7 Cu2 N8 76.74(15) . . ?
N7 Cu2 N4 131.67(16) . . ?
N7 Cu2 N16 118.56(16) . . ?
N4 Cu2 N8 104.11(14) . . ?
N4 Cu2 N16 106.71(16) . . ?
N16 Cu2 N8 109.73(16) . . ?
N3 N1 Cu1 116.4(3) . . ?
N3 N1 C9 112.9(4) . . ?
C9 N1 Cu1 129.3(3) . . ?
C25 N10 Cu1 126.9(3) . . ?
C24 N10 Cu1 127.9(3) . . ?
C24 N10 C25 104.4(4) . . ?
C1 N5 C7 106.5(4) . . ?
C1 N5 C8 126.9(4) . . ?
C7 N5 C8 126.3(4) . . ?
N1 N3 C1 111.3(4) . . ?
C1 N2 Cu1 106.1(3) . . ?
C1 N2 C2 104.6(4) . . ?
C2 N2 Cu1 148.8(3) . . ?
C16 N8 Cu2 105.3(3) . . ?
C16 N8 C17 103.7(4) . . ?
C17 N8 Cu2 150.5(3) . . ?
N9 N7 Cu2 121.4(3) . . ?
N9 N7 C24 112.5(4) . . ?
C24 N7 Cu2 125.2(3) . . ?
N7 N9 C16 111.2(4) . . ?
C9 N4 Cu2 129.3(3) . . ?
C9 N4 C10 104.9(4) . . ?
C10 N4 Cu2 124.3(3) . . ?
C30 N12 C31 124.7(4) . . ?
C24 N12 C30 105.9(4) . . ?
C24 N12 C31 129.3(4) . . ?
C9 N6 C010 106.9(4) . . ?
C9 N6 C15 130.1(4) . . ?
C010 N6 C15 123.0(4) . . ?
C32 N13 Cu1 121.6(4) . . ?
C32 N13 C33 105.4(4) . . ?
C33 N13 Cu1 133.0(3) . . ?
C41 N16 Cu2 128.0(3) . . ?
C40 N16 Cu2 126.1(4) . . ?
C40 N16 C41 104.5(4) . . ?
C16 N11 C22 106.7(4) . . ?
C16 N11 C23 126.4(4) . . ?
C22 N11 C23 126.9(4) . . ?
N15 N14 C32 115.8(5) . . ?
C32 N17 C38 105.5(4) . . ?
C32 N17 C39 129.3(5) . . ?
C38 N17 C39 125.0(5) . . ?
N5 C1 N3 120.8(4) . . ?
N2 C1 N5 113.7(4) . . ?
N2 C1 N3 125.4(4) . . ?
N14 N15 C40 113.6(4) . . ?
C40 N18 C46 106.9(5) . . ?
C40 N18 C47 127.0(5) . . ?
C46 N18 C47 126.0(5) . . ?
N5 C7 C2 105.2(4) . . ?
C6 C7 N5 131.8(4) . . ?
C6 C7 C2 122.9(4) . . ?
N12 C30 C25 106.8(4) . . ?
N12 C30 C29 131.2(5) . . ?
C25 C30 C29 122.0(4) . . ?
C30 C25 N10 108.8(4) . . ?
C30 C25 C26 121.4(4) . . ?
C26 C25 N10 129.8(5) . . ?
N10 C24 N7 119.8(4) . . ?
N10 C24 N12 114.1(4) . . ?
N12 C24 N7 126.1(4) . . ?
N8 C16 N9 124.8(4) . . ?
N8 C16 N11 113.6(4) . . ?
N11 C16 N9 121.6(4) . . ?
N2 C2 C7 109.9(4) . . ?
N2 C2 C3 131.2(4) . . ?
C3 C2 C7 118.9(4) . . ?
C27 C26 C25 116.7(5) . . ?
N4 C9 N1 120.6(4) . . ?
N4 C9 N6 112.5(4) . . ?
N6 C9 N1 126.9(4) . . ?
C26 C27 C28 121.5(5) . . ?
N8 C17 C22 110.2(4) . . ?
N8 C17 C18 129.5(5) . . ?
C22 C17 C18 120.3(4) . . ?
N6 C010 C10 106.1(4) . . ?
N6 C010 C14 131.3(5) . . ?
C14 C010 C10 122.5(5) . . ?
C5 C6 C7 116.0(5) . . ?
N11 C22 C17 105.8(4) . . ?
N11 C22 C21 130.8(5) . . ?
C21 C22 C17 123.4(5) . . ?
N4 C10 C010 109.5(4) . . ?
N4 C10 C11 130.4(5) . . ?
C11 C10 C010 120.0(4) . . ?
C28 C29 C30 116.3(5) . . ?
N16 C41 C46 108.9(5) . . ?
C42 C41 N16 131.2(5) . . ?
C42 C41 C46 119.9(5) . . ?
N13 C32 N14 117.4(5) . . ?
N13 C32 N17 113.1(5) . . ?
N17 C32 N14 129.5(5) . . ?
C13 C14 C010 116.2(5) . . ?
C4 C3 C2 118.5(5) . . ?
N13 C33 C38 109.2(5) . . ?
N13 C33 C34 130.5(5) . . ?
C38 C33 C34 120.2(5) . . ?
C19 C18 C17 116.0(5) . . ?
C14 C13 C12 121.8(5) . . ?
C29 C28 C27 122.0(5) . . ?
N17 C38 C33 106.7(5) . . ?
N17 C38 C37 131.2(5) . . ?
C33 C38 C37 122.1(6) . . ?
C12 C11 C10 118.3(5) . . ?
N16 C40 N15 129.0(5) . . ?
N16 C40 N18 113.3(5) . . ?
N18 C40 N15 117.4(5) . . ?
C11 C12 C13 121.1(5) . . ?
C6 C5 C4 122.4(5) . . ?
C35 C34 C33 117.3(5) . . ?
C3 C4 C5 121.3(5) . . ?
C22 C21 C20 115.2(6) . . ?
C43 C42 C41 117.8(5) . . ?
B2 F5B F6B 59.6(11) . . ?
N18 C46 C41 106.4(5) . . ?
N18 C46 C45 131.2(5) . . ?
C45 C46 C41 122.4(6) . . ?
C44 C45 C46 115.8(6) . . ?
C36 C37 C38 116.4(6) . . ?
C18 C19 C20 123.3(5) . . ?
C34 C35 C36 121.4(6) . . ?
C45 C44 C43 122.3(6) . . ?
C19 C20 C21 121.8(5) . . ?
C42 C43 C44 121.6(6) . . ?
C37 C36 C35 122.5(6) . . ?
F3 B1 F4B 117.0(10) . . ?
F3 B1 F1B 105.0(9) . . ?
F3 B1 F2B 95.0(11) . . ?
F3 B1 F4A 106.8(9) . . ?
F3 B1 F2A 116.5(9) . . ?
F4B B1 F2B 87.8(13) . . ?
F1B B1 F4B 117.2(13) . . ?
F1B B1 F2B 133.9(12) . . ?
F1A B1 F3 119.3(12) . . ?
F1A B1 F4A 114.7(13) . . ?
F1A B1 F2A 77.2(18) . . ?
F2A B1 F4A 120.4(10) . . ?
F5B B2 F7B 120.5(12) . . ?
F5B B2 F8B 121.4(12) . . ?
F5B B2 F6B 69.2(13) . . ?
F7B B2 F8B 116.3(13) . . ?
F7B B2 F6B 103.0(11) . . ?
F8B B2 F6B 85.6(12) . . ?
F5A B2 F7A 81.6(13) . . ?
F5A B2 F8A 97.9(15) . . ?
F8A B2 F7A 79.6(18) . . ?
F6A B2 F5A 141.6(14) . . ?
F6A B2 F7A 105.2(17) . . ?
F6A B2 F8A 120.4(15) . . ?
B2 F6B F5B 51.3(7) . . ?
B1 F1A F2A 55.1(14) . . ?
B1 F2A F1A 47.6(8) . . ?
B2 F5A F7A 51.4(9) . . ?
B2 F7A F5A 47.0(7) . . ?
B2 F7A F8A 49.1(10) . . ?
F8A F7A F5A 69.3(11) . . ?
B2 F8A F7A 51.3(12) . . ?

_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 -0.010 0.251 0.679 144.4 43.4 ?
2 0.010 0.749 0.321 144.4 43.4 ?

_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 3.894
_oxdiff_exptl_absorpt_empirical_full_min 0.716
