# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_10jula_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2006007'
loop_
_audit_author_name
_audit_author_address
'Ashis Patra'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2020-05-27 deposited with the CCDC.	2020-08-27 downloaded from the CCDC.
;
_audit_creation_date             2020-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        RuAQSA
_chemical_formula_moiety         'C26 H25 Cl N2 O Ru'
_chemical_formula_sum            'C26 H25 Cl N2 O Ru'
_chemical_formula_weight         518.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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      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                   39.725(2)
_cell_length_b                   16.7767(9)
_cell_length_c                   7.7208(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.621(2)
_cell_angle_gamma                90
_cell_volume                     5145.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6474
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0897 before and 0.0621 after correction. The Ratio of minimum to maximum transmission is 0.8245. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2112
_exptl_crystal_preparation       'Diffusion of Pentane in CHCl3 solution'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.1076
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            25595
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_min         2.636
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4131
_reflns_number_total             6427
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.394
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         6427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.028
_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)+(0.0647P)²+2.6352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1369
_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 Ternary CH refined with riding coordinates:
 C24(H24)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C22(H22), C23(H23), C2(H2), C19(H19), C9(H9), C7(H7), C16(H16),
 C14(H14), C13(H13), C12(H12), C3(H3), C11(H11), C5(H5), C4(H4)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.69071(2) 0.68899(2) 0.35891(4) 0.01729(12) Uani 1 1 d . . . . .
Cl1 Cl 0.69633(3) 0.64354(6) 0.65645(12) 0.0234(3) Uani 1 1 d . . . . .
O1 O 0.68432(7) 0.80168(16) 0.4652(4) 0.0206(7) Uani 1 1 d . . . . .
N1 N 0.63904(9) 0.6700(2) 0.3936(4) 0.0203(8) Uani 1 1 d . . . . .
N2 N 0.62612(9) 0.4529(2) 0.3855(5) 0.0234(9) Uani 1 1 d . . . . .
C1 C 0.65724(12) 0.8373(3) 0.5118(5) 0.0223(10) Uani 1 1 d . . . . .
C20 C 0.68685(12) 0.6536(3) 0.0870(5) 0.0222(10) Uani 1 1 d . . . . .
H20 H 0.667871 0.643103 0.019277 0.027 Uiso 1 1 calc R . . . .
C18 C 0.73086(11) 0.6041(3) 0.2889(5) 0.0188(9) Uani 1 1 d . . . . .
C22 C 0.72908(11) 0.7441(3) 0.1997(5) 0.0201(10) Uani 1 1 d . . . . .
H22 H 0.738423 0.794904 0.205831 0.024 Uiso 1 1 calc R . . . .
C23 C 0.74405(11) 0.6829(3) 0.2949(5) 0.0226(10) Uani 1 1 d . . . . .
H23 H 0.762933 0.693656 0.363201 0.027 Uiso 1 1 calc R . . . .
C2 C 0.65953(13) 0.9176(3) 0.5681(6) 0.0278(11) Uani 1 1 d . . . . .
H2 H 0.680322 0.943006 0.566553 0.033 Uiso 1 1 calc R . . . .
C19 C 0.70237(11) 0.5902(3) 0.1837(5) 0.0222(10) Uani 1 1 d . . . . .
H19 H 0.693433 0.539092 0.176589 0.027 Uiso 1 1 calc R . . . .
C21 C 0.70003(11) 0.7320(3) 0.0933(5) 0.0198(10) Uani 1 1 d . . . . .
C9 C 0.59509(11) 0.5913(3) 0.2528(5) 0.0249(10) Uani 1 1 d . . . . .
H9 H 0.585374 0.637273 0.207029 0.030 Uiso 1 1 calc R . . . .
C24 C 0.68325(11) 0.7977(2) -0.0107(5) 0.0227(10) Uani 1 1 d . . . . .
H24 H 0.687758 0.787013 -0.133030 0.027 Uiso 1 1 calc R . . . .
C26 C 0.69755(12) 0.8800(3) 0.0300(6) 0.0296(11) Uani 1 1 d . . . . .
H26A H 0.693469 0.892736 0.149122 0.044 Uiso 1 1 calc GR . . . .
H26B H 0.686836 0.918909 -0.043155 0.044 Uiso 1 1 calc GR . . . .
H26C H 0.721342 0.880057 0.009595 0.044 Uiso 1 1 calc GR . . . .
C7 C 0.61824(12) 0.7217(3) 0.4538(6) 0.0258(11) Uani 1 1 d . . . . .
H7 H 0.595985 0.704890 0.460891 0.031 Uiso 1 1 calc R . . . .
C10 C 0.57982(11) 0.5159(3) 0.2257(5) 0.0228(10) Uani 1 1 d . . . . .
C16 C 0.63878(11) 0.5234(3) 0.4080(5) 0.0230(10) Uani 1 1 d . . . . .
H16 H 0.659033 0.527155 0.468981 0.028 Uiso 1 1 calc R . . . .
C15 C 0.59612(11) 0.4477(3) 0.2965(5) 0.0244(11) Uani 1 1 d . . . . .
C8 C 0.62410(11) 0.5954(3) 0.3466(5) 0.0216(10) Uani 1 1 d . . . . .
C14 C 0.58054(11) 0.3721(3) 0.2796(6) 0.0279(11) Uani 1 1 d . . . . .
H14 H 0.590818 0.327079 0.326304 0.033 Uiso 1 1 calc R . . . .
C13 C 0.55024(12) 0.3657(3) 0.1942(6) 0.0319(12) Uani 1 1 d . . . . .
H13 H 0.540005 0.316025 0.183911 0.038 Uiso 1 1 calc R . . . .
C17 C 0.74590(12) 0.5373(3) 0.3896(5) 0.0278(11) Uani 1 1 d . . . . .
H17A H 0.753739 0.556729 0.499829 0.042 Uiso 1 1 calc GR . . . .
H17B H 0.764469 0.515358 0.326938 0.042 Uiso 1 1 calc GR . . . .
H17C H 0.729228 0.496799 0.406993 0.042 Uiso 1 1 calc GR . . . .
C6 C 0.62479(12) 0.8023(3) 0.5120(6) 0.0261(11) Uani 1 1 d . . . . .
C12 C 0.53439(12) 0.4331(3) 0.1217(6) 0.0327(12) Uani 1 1 d . . . . .
H12 H 0.513848 0.427619 0.063964 0.039 Uiso 1 1 calc R . . . .
C25 C 0.64503(12) 0.7993(3) 0.0095(6) 0.0337(12) Uani 1 1 d . . . . .
H25A H 0.635904 0.748064 -0.020467 0.051 Uiso 1 1 calc GR . . . .
H25B H 0.635562 0.839151 -0.065764 0.051 Uiso 1 1 calc GR . . . .
H25C H 0.639616 0.811615 0.127366 0.051 Uiso 1 1 calc GR . . . .
C3 C 0.63212(13) 0.9585(3) 0.6246(7) 0.0363(13) Uani 1 1 d . . . . .
H3 H 0.634570 1.010883 0.661967 0.044 Uiso 1 1 calc R . . . .
C11 C 0.54883(12) 0.5053(3) 0.1356(6) 0.0293(11) Uani 1 1 d . . . . .
H11 H 0.538303 0.549189 0.085089 0.035 Uiso 1 1 calc R . . . .
C5 C 0.59778(14) 0.8461(3) 0.5702(8) 0.0429(14) Uani 1 1 d . . . . .
H5 H 0.576692 0.822030 0.570715 0.051 Uiso 1 1 calc R . . . .
C4 C 0.60035(14) 0.9226(3) 0.6268(8) 0.0471(15) Uani 1 1 d . . . . .
H4 H 0.581590 0.950179 0.665863 0.057 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4285(10) . ?
Ru1 O1 2.078(3) . ?
Ru1 N1 2.097(4) . ?
Ru1 C20 2.185(4) . ?
Ru1 C18 2.210(4) . ?
Ru1 C22 2.175(4) . ?
Ru1 C23 2.184(4) . ?
Ru1 C19 2.192(4) . ?
Ru1 C21 2.209(4) . ?
O1 C1 1.285(5) . ?
N1 C7 1.287(6) . ?
N1 C8 1.431(5) . ?
N2 C16 1.297(5) . ?
N2 C15 1.372(5) . ?
C1 C2 1.418(6) . ?
C1 C6 1.417(6) . ?
C20 H20 0.9300 . ?
C20 C19 1.435(6) . ?
C20 C21 1.416(6) . ?
C18 C23 1.423(6) . ?
C18 C19 1.405(6) . ?
C18 C17 1.485(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.393(6) . ?
C22 C21 1.424(6) . ?
C23 H23 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.363(7) . ?
C19 H19 0.9300 . ?
C21 C24 1.514(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.417(6) . ?
C9 C8 1.356(6) . ?
C24 H24 0.9800 . ?
C24 C26 1.523(6) . ?
C24 C25 1.528(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C6 1.447(6) . ?
C10 C15 1.422(6) . ?
C10 C11 1.419(6) . ?
C16 H16 0.9300 . ?
C16 C8 1.420(6) . ?
C15 C14 1.416(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.370(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.407(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C6 C5 1.380(7) . ?
C12 H12 0.9300 . ?
C12 C11 1.345(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.399(7) . ?
C11 H11 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.359(7) . ?
C4 H4 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
O1 Ru1 Cl1 85.55(8) . . ?
O1 Ru1 N1 87.92(13) . . ?
O1 Ru1 C20 128.23(14) . . ?
O1 Ru1 C18 140.77(14) . . ?
O1 Ru1 C22 85.73(14) . . ?
O1 Ru1 C23 104.78(14) . . ?
O1 Ru1 C19 163.59(14) . . ?
O1 Ru1 C21 95.25(14) . . ?
N1 Ru1 Cl1 84.93(10) . . ?
N1 Ru1 C20 91.32(15) . . ?
N1 Ru1 C18 130.06(15) . . ?
N1 Ru1 C22 146.05(15) . . ?
N1 Ru1 C23 167.26(15) . . ?
N1 Ru1 C19 100.25(15) . . ?
N1 Ru1 C21 110.02(15) . . ?
C20 Ru1 Cl1 145.92(12) . . ?
C20 Ru1 C18 68.49(16) . . ?
C20 Ru1 C19 38.27(16) . . ?
C20 Ru1 C21 37.60(15) . . ?
C18 Ru1 Cl1 88.26(11) . . ?
C22 Ru1 Cl1 127.62(11) . . ?
C22 Ru1 C20 67.34(16) . . ?
C22 Ru1 C18 67.90(16) . . ?
C22 Ru1 C23 37.27(15) . . ?
C22 Ru1 C19 79.54(16) . . ?
C22 Ru1 C21 37.88(15) . . ?
C23 Ru1 Cl1 96.89(11) . . ?
C23 Ru1 C20 80.08(16) . . ?
C23 Ru1 C18 37.78(15) . . ?
C23 Ru1 C19 67.21(16) . . ?
C23 Ru1 C21 68.42(16) . . ?
C19 Ru1 Cl1 109.18(11) . . ?
C19 Ru1 C18 37.23(15) . . ?
C19 Ru1 C21 68.62(15) . . ?
C21 Ru1 Cl1 165.04(12) . . ?
C21 Ru1 C18 81.66(15) . . ?
C1 O1 Ru1 129.8(3) . . ?
C7 N1 Ru1 125.2(3) . . ?
C7 N1 C8 114.5(4) . . ?
C8 N1 Ru1 120.3(3) . . ?
C16 N2 C15 117.3(4) . . ?
O1 C1 C2 118.4(4) . . ?
O1 C1 C6 124.9(4) . . ?
C6 C1 C2 116.7(4) . . ?
Ru1 C20 H20 129.8 . . ?
C19 C20 Ru1 71.1(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 Ru1 72.1(2) . . ?
C21 C20 H20 119.5 . . ?
C21 C20 C19 120.9(4) . . ?
C23 C18 Ru1 70.1(2) . . ?
C23 C18 C17 122.5(4) . . ?
C19 C18 Ru1 70.7(2) . . ?
C19 C18 C23 117.8(4) . . ?
C19 C18 C17 119.6(4) . . ?
C17 C18 Ru1 130.2(3) . . ?
Ru1 C22 H22 130.0 . . ?
C23 C22 Ru1 71.7(2) . . ?
C23 C22 H22 118.7 . . ?
C23 C22 C21 122.6(4) . . ?
C21 C22 Ru1 72.3(2) . . ?
C21 C22 H22 118.7 . . ?
Ru1 C23 H23 129.9 . . ?
C18 C23 Ru1 72.1(2) . . ?
C18 C23 H23 119.6 . . ?
C22 C23 Ru1 71.0(3) . . ?
C22 C23 C18 120.9(4) . . ?
C22 C23 H23 119.6 . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.9(5) . . ?
C3 C2 H2 119.1 . . ?
Ru1 C19 H19 130.6 . . ?
C20 C19 Ru1 70.6(2) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 Ru1 72.1(2) . . ?
C18 C19 C20 121.1(4) . . ?
C18 C19 H19 119.4 . . ?
C20 C21 Ru1 70.3(2) . . ?
C20 C21 C22 116.7(4) . . ?
C20 C21 C24 119.8(4) . . ?
C22 C21 Ru1 69.8(2) . . ?
C22 C21 C24 123.5(4) . . ?
C24 C21 Ru1 130.8(3) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.9(4) . . ?
C21 C24 H24 107.1 . . ?
C21 C24 C26 112.9(4) . . ?
C21 C24 C25 113.0(4) . . ?
C26 C24 H24 107.1 . . ?
C26 C24 C25 109.4(4) . . ?
C25 C24 H24 107.1 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C7 H7 115.6 . . ?
N1 C7 C6 128.8(4) . . ?
C6 C7 H7 115.6 . . ?
C9 C10 C15 118.0(4) . . ?
C9 C10 C11 123.5(4) . . ?
C11 C10 C15 118.5(4) . . ?
N2 C16 H16 117.5 . . ?
N2 C16 C8 125.0(4) . . ?
C8 C16 H16 117.5 . . ?
N2 C15 C10 122.1(4) . . ?
N2 C15 C14 118.7(4) . . ?
C14 C15 C10 119.3(4) . . ?
C9 C8 N1 121.8(4) . . ?
C9 C8 C16 118.6(4) . . ?
C16 C8 N1 119.5(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.7(5) . . ?
C13 C14 H14 120.1 . . ?
C14 C13 H13 119.5 . . ?
C14 C13 C12 121.0(5) . . ?
C12 C13 H13 119.5 . . ?
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 . . ?
C1 C6 C7 123.2(4) . . ?
C5 C6 C1 119.3(5) . . ?
C5 C6 C7 117.5(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.2(5) . . ?
C11 C12 H12 119.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.3(5) . . ?
C12 C11 H11 119.4 . . ?
C6 C5 H5 118.2 . . ?
C4 C5 C6 123.5(5) . . ?
C4 C5 H5 118.2 . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.8(5) . . ?
C5 C4 H4 121.1 . . ?

_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 0.500 -0.394 589.4 47.2 ?
2 0.500 0.000 -0.714 589.4 47.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20junb_a_a
_database_code_depnum_ccdc_archive 'CCDC 2006009'
loop_
_audit_author_name
_audit_author_address
'Ashis Patra'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2020-05-27 deposited with the CCDC.	2020-08-27 downloaded from the CCDC.
;
_audit_creation_date             2020-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        AQNA
_chemical_formula_moiety         '2(C20 H14 N2 O), 0.5(H4 O2)'
_chemical_formula_sum            'C40 H30 N4 O3'
_chemical_formula_weight         614.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   32.1158(18)
_cell_length_b                   4.7986(3)
_cell_length_c                   22.4568(14)
_cell_angle_alpha                90
_cell_angle_beta                 122.361(3)
_cell_angle_gamma                90
_cell_volume                     2923.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4253
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1362 before and 0.0559 after correction. The Ratio of minimum to maximum transmission is 0.8466. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16548
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.594
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1797
_reflns_number_total             2593
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2593
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+1.9058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1092
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H2A(0.5) H2B(0.5)
3.a Free rotating group:
 O2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C20(H20), C8(H8), C15(H15), C2(H2), C3(H3), C5(H5),
 C7(H7), C16(H16), C18(H18), C17(H17), C6(H6)
3.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_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
O1 O 0.72163(5) 0.5093(3) 0.32535(7) 0.0287(4) Uani 1 1 d . . . . .
H1 H 0.708939 0.402393 0.339653 0.043 Uiso 1 1 calc GR . . . .
N1 N 0.65310(6) 0.2814(3) 0.33299(8) 0.0205(4) Uani 1 1 d . . . . .
N2 N 0.57598(6) -0.2200(3) 0.35846(8) 0.0201(4) Uani 1 1 d . . . . .
C14 C 0.61063(7) -0.3255(4) 0.42321(10) 0.0193(5) Uani 1 1 d . . . . .
C11 C 0.62132(7) 0.4256(4) 0.27886(10) 0.0201(5) Uani 1 1 d . . . . .
H11 H 0.587879 0.398983 0.260383 0.024 Uiso 1 1 calc R . . . .
C12 C 0.63834(7) 0.0810(4) 0.36413(10) 0.0183(4) Uani 1 1 d . . . . .
C13 C 0.58946(7) -0.0250(4) 0.33125(10) 0.0205(5) Uani 1 1 d . . . . .
H13 H 0.565607 0.048542 0.287738 0.025 Uiso 1 1 calc R . . . .
C9 C 0.60084(7) 0.7987(4) 0.18866(10) 0.0198(5) Uani 1 1 d . . . . .
C20 C 0.67287(7) -0.0254(4) 0.42840(10) 0.0206(5) Uani 1 1 d . . . . .
H20 H 0.705202 0.038389 0.451181 0.025 Uiso 1 1 calc R . . . .
C19 C 0.66007(7) -0.2309(4) 0.46062(10) 0.0205(5) Uani 1 1 d . . . . .
C10 C 0.63646(7) 0.6263(4) 0.24652(10) 0.0193(5) Uani 1 1 d . . . . .
C4 C 0.61748(7) 0.9918(4) 0.15805(10) 0.0222(5) Uani 1 1 d . . . . .
C1 C 0.68632(7) 0.6569(4) 0.27081(10) 0.0211(5) Uani 1 1 d . . . . .
C8 C 0.54965(7) 0.7909(4) 0.16132(10) 0.0224(5) Uani 1 1 d . . . . .
H8 H 0.537549 0.665592 0.180070 0.027 Uiso 1 1 calc R . . . .
C15 C 0.59618(7) -0.5339(4) 0.45243(10) 0.0237(5) Uani 1 1 d . . . . .
H15 H 0.563688 -0.595724 0.427896 0.028 Uiso 1 1 calc R . . . .
C2 C 0.70178(8) 0.8476(4) 0.23863(11) 0.0271(5) Uani 1 1 d . . . . .
H2 H 0.735108 0.864071 0.255105 0.032 Uiso 1 1 calc R . . . .
C3 C 0.66843(7) 1.0066(4) 0.18396(10) 0.0254(5) Uani 1 1 d . . . . .
H3 H 0.679251 1.128720 0.162867 0.030 Uiso 1 1 calc R . . . .
C5 C 0.58328(8) 1.1662(4) 0.10271(10) 0.0257(5) Uani 1 1 d . . . . .
H5 H 0.594363 1.291670 0.082604 0.031 Uiso 1 1 calc R . . . .
C7 C 0.51778(8) 0.9633(4) 0.10807(10) 0.0264(5) Uani 1 1 d . . . . .
H7 H 0.484305 0.954203 0.091180 0.032 Uiso 1 1 calc R . . . .
C16 C 0.62954(8) -0.6462(4) 0.51664(11) 0.0285(5) Uani 1 1 d . . . . .
H16 H 0.619839 -0.786253 0.535335 0.034 Uiso 1 1 calc R . . . .
C18 C 0.69344(8) -0.3481(4) 0.52750(10) 0.0262(5) Uani 1 1 d . . . . .
H18 H 0.725922 -0.286282 0.553296 0.031 Uiso 1 1 calc R . . . .
C17 C 0.67853(8) -0.5506(4) 0.55458(11) 0.0295(5) Uani 1 1 d . . . . .
H17 H 0.700965 -0.626293 0.598561 0.035 Uiso 1 1 calc R . . . .
C6 C 0.53448(8) 1.1540(4) 0.07834(11) 0.0280(5) Uani 1 1 d . . . . .
H6 H 0.512329 1.271410 0.042156 0.034 Uiso 1 1 calc R . . . .
O2 O 0.500000 0.4344(4) 0.250000 0.0284(5) Uiso 1 2 d S T P . .
H2A H 0.487344 0.526626 0.211850 0.043 Uiso 0.5 1 d G . . . .
H2B H 0.521697 0.542602 0.281153 0.043 Uiso 0.5 1 d G . . . .


_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
O1 H1 0.8200 . ?
O1 C1 1.342(2) . ?
N1 C11 1.292(2) . ?
N1 C12 1.412(2) . ?
N2 C14 1.370(2) . ?
N2 C13 1.311(2) . ?
C14 C19 1.416(3) . ?
C14 C15 1.404(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.439(3) . ?
C12 C13 1.424(3) . ?
C12 C20 1.364(3) . ?
C13 H13 0.9300 . ?
C9 C10 1.446(3) . ?
C9 C4 1.418(3) . ?
C9 C8 1.414(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.408(3) . ?
C19 C18 1.413(3) . ?
C10 C1 1.396(3) . ?
C4 C3 1.415(3) . ?
C4 C5 1.411(3) . ?
C1 C2 1.411(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.361(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.365(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.352(3) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.357(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.398(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.406(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.362(3) . ?
C17 H17 0.9300 . ?
C6 H6 0.9300 . ?
O2 H2A 0.85(6) 2_655 ?
O2 H2A 0.8499 . ?
O2 H2B 0.85(7) 2_655 ?
O2 H2B 0.8501 . ?

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 O1 H1 109.5 . . ?
C11 N1 C12 121.68(17) . . ?
C13 N2 C14 118.36(17) . . ?
N2 C14 C19 121.81(17) . . ?
N2 C14 C15 118.37(18) . . ?
C15 C14 C19 119.82(18) . . ?
N1 C11 H11 119.2 . . ?
N1 C11 C10 121.55(18) . . ?
C10 C11 H11 119.2 . . ?
N1 C12 C13 123.76(17) . . ?
C20 C12 N1 118.73(17) . . ?
C20 C12 C13 117.47(18) . . ?
N2 C13 C12 124.11(18) . . ?
N2 C13 H13 117.9 . . ?
C12 C13 H13 117.9 . . ?
C4 C9 C10 119.16(18) . . ?
C8 C9 C10 123.49(17) . . ?
C8 C9 C4 117.33(18) . . ?
C12 C20 H20 119.7 . . ?
C12 C20 C19 120.68(18) . . ?
C19 C20 H20 119.7 . . ?
C20 C19 C14 117.56(18) . . ?
C20 C19 C18 124.11(19) . . ?
C18 C19 C14 118.33(18) . . ?
C11 C10 C9 121.20(17) . . ?
C1 C10 C11 120.01(18) . . ?
C1 C10 C9 118.79(17) . . ?
C3 C4 C9 119.11(18) . . ?
C5 C4 C9 119.80(19) . . ?
C5 C4 C3 121.09(18) . . ?
O1 C1 C10 122.24(18) . . ?
O1 C1 C2 116.92(17) . . ?
C10 C1 C2 120.84(18) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.20(19) . . ?
C7 C8 H8 119.4 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.40(19) . . ?
C3 C2 H2 119.8 . . ?
C4 C3 H3 119.2 . . ?
C2 C3 C4 121.66(19) . . ?
C2 C3 H3 119.2 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.08(19) . . ?
C6 C5 H5 119.5 . . ?
C8 C7 H7 119.4 . . ?
C8 C7 C6 121.1(2) . . ?
C6 C7 H7 119.4 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.1(2) . . ?
C17 C16 H16 119.9 . . ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.7(2) . . ?
C17 C18 H18 119.6 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C5 C6 C7 119.4(2) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
H2A O2 H2A 117.2 . 2_655 ?
H2A O2 H2B 104.5 2_655 2_655 ?
H2A O2 H2B 104.5 . . ?
H2A O2 H2B 27.5 . 2_655 ?
H2B O2 H2A 27.5 . 2_655 ?
H2B O2 H2B 104.7 . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_12junc_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2006008'
loop_
_audit_author_name
_audit_author_address
'Ashis Patra'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2020-05-27 deposited with the CCDC.	2020-08-27 downloaded from the CCDC.
;
_audit_creation_date             2020-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
akpatra@iitk.ac.in
_chemical_name_common            ?
_chemical_name_systematic        RuAQNA
_chemical_formula_moiety         'C30 H27 Cl N2 O Ru'
_chemical_formula_sum            'C30 H27 Cl N2 O Ru'
_chemical_formula_weight         568.05
_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'
Cl Cl 0.1484 0.1585 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.1972(12)
_cell_length_b                   17.0661(9)
_cell_length_c                   7.6153(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.273(2)
_cell_angle_gamma                90
_cell_volume                     2590.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7210
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.867
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1063 before and 0.0584 after correction. The Ratio of minimum to maximum transmission is 0.8778. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
_exptl_crystal_preparation       
'Slow Diffusion of Diethyl Ether to CHCl3 solution'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            25590
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.363
_diffrn_reflns_theta_min         2.387
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4427
_reflns_number_total             6456
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.013
_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)+(0.0540P)²+0.5337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1136
_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 Ternary CH refined with riding coordinates:
 C28(H28)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C11(H11), C26(H26), C20(H20), C23(H23), C2(H2), C24(H24), C13(H13),
 C15(H15), C3(H3), C16(H16), C18(H18), C8(H8), C17(H17), C6(H6), C5(H5), C7(H7)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.37934(2) 0.44174(2) 0.57699(4) 0.01182(9) Uani 1 1 d . . . . .
Cl1 Cl 0.39368(5) 0.39832(6) 0.28235(11) 0.0199(2) Uani 1 1 d . . . . .
O1 O 0.37053(12) 0.55180(14) 0.4649(3) 0.0161(5) Uani 1 1 d . . . . .
N1 N 0.27647(15) 0.42885(16) 0.4839(4) 0.0149(7) Uani 1 1 d . . . . .
N2 N 0.25215(16) 0.21507(19) 0.4756(4) 0.0224(8) Uani 1 1 d . . . . .
C27 C 0.48499(18) 0.4272(2) 0.6959(5) 0.0158(8) Uani 1 1 d . . . . .
H27 H 0.523955 0.433548 0.646900 0.019 Uiso 1 1 calc R . . . .
C1 C 0.31831(18) 0.5900(2) 0.3903(5) 0.0138(8) Uani 1 1 d . . . . .
C11 C 0.23699(18) 0.4831(2) 0.4059(4) 0.0135(8) Uani 1 1 d . . . . .
H11 H 0.192251 0.468600 0.374585 0.016 Uiso 1 1 calc R . . . .
C26 C 0.45752(17) 0.4910(2) 0.7754(4) 0.0148(8) Uani 1 1 d . . . . .
H26 H 0.478994 0.539243 0.777680 0.018 Uiso 1 1 calc R . . . .
C10 C 0.25225(18) 0.5615(2) 0.3614(5) 0.0149(8) Uani 1 1 d . . . . .
C22 C 0.45317(18) 0.3527(2) 0.6903(5) 0.0157(8) Uani 1 1 d . . . . .
C9 C 0.19777(18) 0.6123(2) 0.2786(5) 0.0161(8) Uani 1 1 d . . . . .
C20 C 0.27675(19) 0.2858(2) 0.4646(5) 0.0192(8) Uani 1 1 d . . . . .
H20 H 0.317720 0.290509 0.424709 0.023 Uiso 1 1 calc R . . . .
C23 C 0.39469(18) 0.3449(2) 0.7687(4) 0.0155(8) Uani 1 1 d . . . . .
H23 H 0.374059 0.296240 0.769398 0.019 Uiso 1 1 calc R . . . .
C25 C 0.39815(18) 0.4847(2) 0.8525(4) 0.0157(8) Uani 1 1 d . . . . .
C2 C 0.33050(19) 0.6680(2) 0.3355(5) 0.0181(8) Uani 1 1 d . . . . .
H2 H 0.373991 0.687716 0.357256 0.022 Uiso 1 1 calc R . . . .
C12 C 0.24492(18) 0.3557(2) 0.5098(5) 0.0150(8) Uani 1 1 d . . . . .
C19 C 0.19217(19) 0.2092(2) 0.5353(5) 0.0210(9) Uani 1 1 d . . . . .
C24 C 0.36705(18) 0.4101(2) 0.8462(4) 0.0132(8) Uani 1 1 d . . . . .
H24 H 0.327768 0.403843 0.893799 0.016 Uiso 1 1 calc R . . . .
C21 C 0.47987(19) 0.2842(2) 0.6023(5) 0.0215(9) Uani 1 1 d . . . . .
H21A H 0.445353 0.245306 0.575890 0.032 Uiso 1 1 calc GR . . . .
H21B H 0.517335 0.262255 0.680374 0.032 Uiso 1 1 calc GR . . . .
H21C H 0.494095 0.300904 0.493877 0.032 Uiso 1 1 calc GR . . . .
C14 C 0.15650(19) 0.2746(2) 0.5834(5) 0.0183(8) Uani 1 1 d . . . . .
C28 C 0.36852(19) 0.5533(2) 0.9399(5) 0.0191(8) Uani 1 1 d . . . . .
H28 H 0.376489 0.543205 1.068225 0.023 Uiso 1 1 calc R . . . .
C4 C 0.21272(19) 0.6886(2) 0.2223(5) 0.0175(8) Uani 1 1 d . . . . .
C13 C 0.18615(18) 0.3498(2) 0.5710(5) 0.0189(8) Uani 1 1 d . . . . .
H13 H 0.165070 0.394439 0.605003 0.023 Uiso 1 1 calc R . . . .
C30 C 0.4023(2) 0.6303(2) 0.9118(5) 0.0231(9) Uani 1 1 d . . . . .
H30A H 0.449327 0.626533 0.957873 0.035 Uiso 1 1 calc GR . . . .
H30B H 0.382664 0.671239 0.972881 0.035 Uiso 1 1 calc GR . . . .
H30C H 0.396392 0.641946 0.786974 0.035 Uiso 1 1 calc GR . . . .
C29 C 0.29261(19) 0.5597(2) 0.8836(5) 0.0253(9) Uani 1 1 d . . . . .
H29A H 0.282553 0.569076 0.757773 0.038 Uiso 1 1 calc GR . . . .
H29B H 0.275850 0.602370 0.945965 0.038 Uiso 1 1 calc GR . . . .
H29C H 0.271733 0.511800 0.911578 0.038 Uiso 1 1 calc GR . . . .
C15 C 0.0943(2) 0.2645(2) 0.6391(5) 0.0252(9) Uani 1 1 d . . . . .
H15 H 0.071026 0.307576 0.672358 0.030 Uiso 1 1 calc R . . . .
C3 C 0.28067(19) 0.7138(2) 0.2530(5) 0.0204(9) Uani 1 1 d . . . . .
H3 H 0.291032 0.763454 0.215016 0.024 Uiso 1 1 calc R . . . .
C16 C 0.0681(2) 0.1908(2) 0.6442(5) 0.0280(10) Uani 1 1 d . . . . .
H16 H 0.026799 0.184187 0.681602 0.034 Uiso 1 1 calc R . . . .
C18 C 0.1632(2) 0.1333(2) 0.5420(5) 0.0279(10) Uani 1 1 d . . . . .
H18 H 0.185947 0.089353 0.510873 0.034 Uiso 1 1 calc R . . . .
C8 C 0.12893(19) 0.5918(2) 0.2542(5) 0.0238(9) Uani 1 1 d . . . . .
H8 H 0.116856 0.542975 0.293131 0.029 Uiso 1 1 calc R . . . .
C17 C 0.1022(2) 0.1254(2) 0.5942(5) 0.0275(10) Uani 1 1 d . . . . .
H17 H 0.083071 0.075927 0.596637 0.033 Uiso 1 1 calc R . . . .
C6 C 0.0957(2) 0.7151(2) 0.1174(5) 0.0283(10) Uani 1 1 d . . . . .
H6 H 0.062107 0.748469 0.063167 0.034 Uiso 1 1 calc R . . . .
C5 C 0.1613(2) 0.7381(2) 0.1406(5) 0.0247(9) Uani 1 1 d . . . . .
H5 H 0.172102 0.787462 0.101626 0.030 Uiso 1 1 calc R . . . .
C7 C 0.0795(2) 0.6413(2) 0.1754(5) 0.0292(10) Uani 1 1 d . . . . .
H7 H 0.034843 0.625440 0.160660 0.035 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4243(9) . ?
Ru1 O1 2.059(2) . ?
Ru1 N1 2.096(3) . ?
Ru1 C27 2.194(4) . ?
Ru1 C26 2.171(3) . ?
Ru1 C22 2.205(3) . ?
Ru1 C23 2.193(3) . ?
Ru1 C25 2.197(3) . ?
Ru1 C24 2.172(3) . ?
O1 C1 1.291(4) . ?
N1 C11 1.301(4) . ?
N1 C12 1.429(4) . ?
N2 C20 1.313(5) . ?
N2 C19 1.365(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.403(5) . ?
C27 C22 1.421(5) . ?
C1 C10 1.404(5) . ?
C1 C2 1.428(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.426(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.422(5) . ?
C10 C9 1.462(5) . ?
C22 C23 1.413(5) . ?
C22 C21 1.492(5) . ?
C9 C4 1.419(5) . ?
C9 C8 1.417(5) . ?
C20 H20 0.9300 . ?
C20 C12 1.424(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.415(5) . ?
C25 C24 1.417(5) . ?
C25 C28 1.516(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.347(5) . ?
C12 C13 1.347(5) . ?
C19 C14 1.409(5) . ?
C19 C18 1.425(5) . ?
C24 H24 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C14 C13 1.425(5) . ?
C14 C15 1.399(5) . ?
C28 H28 0.9800 . ?
C28 C30 1.511(5) . ?
C28 C29 1.528(5) . ?
C4 C3 1.421(5) . ?
C4 C5 1.405(5) . ?
C13 H13 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.367(5) . ?
C3 H3 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.398(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.361(6) . ?
C8 H8 0.9300 . ?
C8 C7 1.370(5) . ?
C17 H17 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.367(6) . ?
C6 C7 1.391(6) . ?
C5 H5 0.9300 . ?
C7 H7 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
O1 Ru1 Cl1 84.86(7) . . ?
O1 Ru1 N1 86.60(10) . . ?
O1 Ru1 C27 106.74(12) . . ?
O1 Ru1 C26 86.56(11) . . ?
O1 Ru1 C22 142.99(12) . . ?
O1 Ru1 C23 163.05(11) . . ?
O1 Ru1 C25 94.67(11) . . ?
O1 Ru1 C24 127.05(12) . . ?
N1 Ru1 Cl1 85.10(8) . . ?
N1 Ru1 C27 166.65(12) . . ?
N1 Ru1 C26 147.81(12) . . ?
N1 Ru1 C22 129.14(12) . . ?
N1 Ru1 C23 99.91(12) . . ?
N1 Ru1 C25 111.56(12) . . ?
N1 Ru1 C24 92.02(12) . . ?
C27 Ru1 Cl1 95.39(10) . . ?
C27 Ru1 C22 37.69(13) . . ?
C27 Ru1 C25 68.71(14) . . ?
C26 Ru1 Cl1 125.48(10) . . ?
C26 Ru1 C27 37.50(13) . . ?
C26 Ru1 C22 67.91(13) . . ?
C26 Ru1 C23 79.59(13) . . ?
C26 Ru1 C25 37.99(13) . . ?
C26 Ru1 C24 67.70(13) . . ?
C22 Ru1 Cl1 88.71(9) . . ?
C23 Ru1 Cl1 111.14(9) . . ?
C23 Ru1 C27 67.42(13) . . ?
C23 Ru1 C22 37.48(13) . . ?
C23 Ru1 C25 68.39(13) . . ?
C25 Ru1 Cl1 163.30(10) . . ?
C25 Ru1 C22 81.62(13) . . ?
C24 Ru1 Cl1 147.81(10) . . ?
C24 Ru1 C27 80.44(13) . . ?
C24 Ru1 C22 68.43(13) . . ?
C24 Ru1 C23 37.82(13) . . ?
C24 Ru1 C25 37.85(13) . . ?
C1 O1 Ru1 130.8(2) . . ?
C11 N1 Ru1 125.5(2) . . ?
C11 N1 C12 115.5(3) . . ?
C12 N1 Ru1 119.0(2) . . ?
C20 N2 C19 117.0(3) . . ?
Ru1 C27 H27 130.6 . . ?
C26 C27 Ru1 70.4(2) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C22 119.9(3) . . ?
C22 C27 Ru1 71.6(2) . . ?
C22 C27 H27 120.1 . . ?
O1 C1 C10 125.6(3) . . ?
O1 C1 C2 115.6(3) . . ?
C10 C1 C2 118.8(3) . . ?
N1 C11 H11 115.3 . . ?
N1 C11 C10 129.5(3) . . ?
C10 C11 H11 115.3 . . ?
Ru1 C26 H26 129.9 . . ?
C27 C26 Ru1 72.1(2) . . ?
C27 C26 H26 118.7 . . ?
C27 C26 C25 122.6(3) . . ?
C25 C26 Ru1 72.0(2) . . ?
C25 C26 H26 118.7 . . ?
C1 C10 C11 121.7(3) . . ?
C1 C10 C9 119.4(3) . . ?
C11 C10 C9 118.9(3) . . ?
C27 C22 Ru1 70.7(2) . . ?
C27 C22 C21 121.3(3) . . ?
C23 C22 Ru1 70.8(2) . . ?
C23 C22 C27 118.5(3) . . ?
C23 C22 C21 120.2(3) . . ?
C21 C22 Ru1 129.4(3) . . ?
C4 C9 C10 119.5(3) . . ?
C8 C9 C10 124.4(3) . . ?
C8 C9 C4 116.0(3) . . ?
N2 C20 H20 117.8 . . ?
N2 C20 C12 124.4(3) . . ?
C12 C20 H20 117.8 . . ?
Ru1 C23 H23 131.4 . . ?
C22 C23 Ru1 71.7(2) . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(3) . . ?
C24 C23 Ru1 70.3(2) . . ?
C24 C23 H23 119.5 . . ?
C26 C25 Ru1 70.00(19) . . ?
C26 C25 C28 122.8(3) . . ?
C24 C25 Ru1 70.13(19) . . ?
C24 C25 C26 116.9(3) . . ?
C24 C25 C28 120.3(3) . . ?
C28 C25 Ru1 131.1(3) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.7(4) . . ?
C3 C2 H2 119.1 . . ?
C20 C12 N1 118.0(3) . . ?
C13 C12 N1 123.4(3) . . ?
C13 C12 C20 118.5(3) . . ?
N2 C19 C14 123.1(4) . . ?
N2 C19 C18 118.1(4) . . ?
C14 C19 C18 118.8(4) . . ?
Ru1 C24 H24 129.1 . . ?
C23 C24 Ru1 71.89(19) . . ?
C23 C24 C25 121.2(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 Ru1 72.02(19) . . ?
C25 C24 H24 119.4 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C14 C13 117.3(3) . . ?
C15 C14 C19 120.1(4) . . ?
C15 C14 C13 122.6(4) . . ?
C25 C28 H28 106.8 . . ?
C25 C28 C29 112.4(3) . . ?
C30 C28 C25 113.0(3) . . ?
C30 C28 H28 106.8 . . ?
C30 C28 C29 110.7(3) . . ?
C29 C28 H28 106.8 . . ?
C9 C4 C3 118.4(3) . . ?
C5 C4 C9 120.6(4) . . ?
C5 C4 C3 121.0(4) . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C2 C3 C4 122.0(4) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.1(4) . . ?
C17 C16 H16 119.5 . . ?
C19 C18 H18 120.1 . . ?
C17 C18 C19 119.8(4) . . ?
C17 C18 H18 120.1 . . ?
C9 C8 H8 118.8 . . ?
C7 C8 C9 122.4(4) . . ?
C7 C8 H8 118.8 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.7 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.5(4) . . ?
C7 C6 H6 120.2 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 H5 119.5 . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?

_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 0.443 180.3 44.0 ?
2 0.000 0.500 -0.377 180.3 44.0 ?

_olex2_submission_original_sample_id RuAQNA
_olex2_submission_special_instructions 'No special instructions were received'
