# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_muh49
_audit_block_doi                 10.5517/ccdc.csd.cc246mxx
_database_code_depnum_ccdc_archive 'CCDC 1972589'
loop_
_audit_author_name
_audit_author_address
'Namik Ozdemir'
;Ondokuz Mayis University
Turkey
;
_audit_update_record             
;
2020-08-05 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H37 Cl N5 Ru, Cl, 3(H2 O)'
_chemical_formula_sum            'C31 H43 Cl2 N5 O3 Ru'
_chemical_formula_weight         705.67

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   19.5680(16)
_cell_length_b                   9.9901(6)
_cell_length_c                   19.1861(14)
_cell_angle_alpha                90
_cell_angle_beta                 111.054(6)
_cell_angle_gamma                90
_cell_volume                     3500.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    33425
_cell_measurement_theta_min      1.62
_cell_measurement_theta_max      27.24

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.510
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.637
_shelx_estimated_absorpt_T_min   0.671
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6380
_exptl_absorpt_correction_T_max  0.9310
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_collimation    '0.8 mm diameter, multiple pinhole'
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            39321
_diffrn_reflns_av_unetI/netI     0.1216
_diffrn_reflns_av_R_equivalents  0.1578
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.144
_diffrn_reflns_theta_max         27.126
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7673
_reflns_number_gt                3323
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_cell_refinement       X-AREA
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_structure_solution    'SIR-2019 (Burla et al., 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  
'OLEX2 (Dolomanov et al., 2009) and PLATON (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0765P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7673
_refine_ls_number_parameters     529
_refine_ls_number_restraints     451
_refine_ls_R_factor_all          0.1707
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.1790
_refine_ls_wR_factor_gt          0.1403
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_restrained_S_all      0.912
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.77542(3) 0.47232(6) 0.35297(3) 0.0619(2) Uani 1 1 d . . . . .
Cl1 Cl 0.86363(11) 0.32383(18) 0.33603(11) 0.0787(6) Uani 1 1 d . . . . .
Cl2 Cl 0.50622(17) 0.4106(3) 0.30149(18) 0.1315(10) Uani 1 1 d . . . . .
O1W O 0.5395(5) 0.6026(9) 0.1936(5) 0.141(3) Uani 1 1 d D . . . .
H1A H 0.533(8) 0.678(5) 0.206(8) 0.212 Uiso 1 1 d D U . . .
H1B H 0.523(8) 0.548(9) 0.215(8) 0.212 Uiso 1 1 d D U . . .
O2W O 0.5289(7) 0.6190(11) 0.0414(5) 0.181(4) Uani 1 1 d D . . . .
H2A H 0.490(5) 0.582(19) 0.037(9) 0.271 Uiso 1 1 d D U . . .
H2B H 0.557(7) 0.613(19) 0.085(3) 0.271 Uiso 1 1 d D U . . .
O3W O 0.5179(7) 0.8923(12) 0.0449(7) 0.192(4) Uani 1 1 d D . . . .
H3A H 0.486(8) 0.923(15) 0.058(11) 0.289 Uiso 1 1 d D U . . .
H3B H 0.513(10) 0.811(3) 0.041(12) 0.289 Uiso 1 1 d D U . . .
N1 N 0.7035(3) 0.3837(6) 0.2694(3) 0.0645(15) Uani 1 1 d . . . . .
N2 N 0.7418(3) 0.3159(6) 0.4074(3) 0.0679(16) Uani 1 1 d D . . . .
N3 N 0.7775(3) 0.5896(5) 0.2645(3) 0.0655(15) Uani 1 1 d . . . . .
N4 N 0.8547(4) 0.5601(6) 0.4431(4) 0.0889(19) Uani 1 1 d . U . . .
N5 N 0.7008(4) 0.5958(7) 0.3665(4) 0.0731(18) Uani 1 1 d . . . . .
C1 C 0.6681(4) 0.2754(7) 0.2824(4) 0.0664(19) Uani 1 1 d . . . . .
C2 C 0.6187(4) 0.2043(7) 0.2223(5) 0.077(2) Uani 1 1 d . . . . .
H2 H 0.593306 0.130795 0.230215 0.093 Uiso 1 1 calc R U . . .
C3 C 0.6091(4) 0.2468(9) 0.1510(5) 0.085(2) Uani 1 1 d . . . . .
H3 H 0.576548 0.201421 0.110298 0.102 Uiso 1 1 calc R U . . .
C4 C 0.6463(4) 0.3535(8) 0.1394(4) 0.079(2) Uani 1 1 d . . . . .
H4 H 0.639084 0.380460 0.090906 0.095 Uiso 1 1 calc R U . . .
C5 C 0.6957(4) 0.4238(7) 0.2001(4) 0.0656(19) Uani 1 1 d . . . . .
C6 C 0.6891(4) 0.2427(7) 0.3620(4) 0.0691(19) Uani 1 1 d . . . . .
C7 C 0.6540(5) 0.1294(9) 0.3865(5) 0.103(3) Uani 1 1 d . . . . .
H7A H 0.667547 0.132244 0.439809 0.154 Uiso 1 1 calc R U . . .
H7B H 0.670017 0.046360 0.372369 0.154 Uiso 1 1 calc R U . . .
H7C H 0.601760 0.136493 0.363259 0.154 Uiso 1 1 calc R U . . .
C8A C 0.7769(11) 0.278(2) 0.4855(5) 0.0939(17) Uani 0.598(9) 1 d D U P A 1
C9A C 0.7599(10) 0.3472(17) 0.5399(6) 0.0958(18) Uani 0.598(9) 1 d D U P A 1
C10A C 0.7062(9) 0.4610(14) 0.5224(8) 0.101(3) Uani 0.598(9) 1 d D U P A 1
H10A H 0.669529 0.448109 0.473736 0.151 Uiso 0.598(9) 1 calc R U P A 1
H10B H 0.731418 0.543748 0.523364 0.151 Uiso 0.598(9) 1 calc R U P A 1
H10C H 0.683205 0.463868 0.558994 0.151 Uiso 0.598(9) 1 calc R U P A 1
C11A C 0.7987(10) 0.3145(18) 0.6148(6) 0.0977(18) Uani 0.598(9) 1 d D U P A 1
H11A H 0.789656 0.361656 0.652439 0.117 Uiso 0.598(9) 1 calc R U P A 1
C12A C 0.8486(10) 0.2160(18) 0.6330(6) 0.0982(19) Uani 0.598(9) 1 d D U P A 1
H12A H 0.873805 0.196857 0.683133 0.118 Uiso 0.598(9) 1 calc R U P A 1
C13A C 0.8637(9) 0.1419(16) 0.5790(6) 0.0971(19) Uani 0.598(9) 1 d D U P A 1
H13A H 0.897316 0.072083 0.593175 0.116 Uiso 0.598(9) 1 calc R U P A 1
C14A C 0.8283(8) 0.1721(15) 0.5036(6) 0.0965(17) Uani 0.598(9) 1 d D U P A 1
C15A C 0.8377(9) 0.0764(14) 0.4474(7) 0.0991(19) Uani 0.598(9) 1 d D U P A 1
H15A H 0.801437 0.097804 0.398910 0.119 Uiso 0.598(9) 1 calc R U P A 1
H15B H 0.885548 0.091478 0.444483 0.119 Uiso 0.598(9) 1 calc R U P A 1
C16A C 0.8312(10) -0.0670(13) 0.4620(8) 0.114(3) Uani 0.598(9) 1 d D U P A 1
H16A H 0.867138 -0.090463 0.509547 0.171 Uiso 0.598(9) 1 calc R U P A 1
H16B H 0.839067 -0.119186 0.423507 0.171 Uiso 0.598(9) 1 calc R U P A 1
H16C H 0.783101 -0.084877 0.462328 0.171 Uiso 0.598(9) 1 calc R U P A 1
C8B C 0.7691(16) 0.291(3) 0.4870(5) 0.0944(18) Uani 0.402(9) 1 d D U P A 2
C9B C 0.7397(11) 0.364(2) 0.5308(6) 0.0959(18) Uani 0.402(9) 1 d D U P A 2
C10B C 0.6692(12) 0.441(2) 0.4989(10) 0.098(3) Uani 0.402(9) 1 d D U P A 2
H10D H 0.679669 0.534282 0.496009 0.148 Uiso 0.402(9) 1 calc R U P A 2
H10E H 0.641137 0.429698 0.530529 0.148 Uiso 0.402(9) 1 calc R U P A 2
H10F H 0.641682 0.407950 0.449810 0.148 Uiso 0.402(9) 1 calc R U P A 2
C11B C 0.7718(13) 0.350(2) 0.6085(7) 0.0976(19) Uani 0.402(9) 1 d D U P A 2
H11B H 0.753355 0.397553 0.639361 0.117 Uiso 0.402(9) 1 calc R U P A 2
C12B C 0.8289(13) 0.267(3) 0.6389(7) 0.0979(19) Uani 0.402(9) 1 d D U P A 2
H12B H 0.851129 0.263369 0.690575 0.117 Uiso 0.402(9) 1 calc R U P A 2
C13B C 0.8557(12) 0.187(2) 0.5954(7) 0.0972(18) Uani 0.402(9) 1 d D U P A 2
H13B H 0.893087 0.125675 0.618057 0.117 Uiso 0.402(9) 1 calc R U P A 2
C14B C 0.8265(12) 0.198(2) 0.5178(6) 0.0968(17) Uani 0.402(9) 1 d D U P A 2
C15B C 0.8540(10) 0.104(2) 0.4726(9) 0.099(2) Uani 0.402(9) 1 d D U P A 2
H15C H 0.835623 0.015485 0.476041 0.119 Uiso 0.402(9) 1 calc R U P A 2
H15D H 0.832813 0.131849 0.420670 0.119 Uiso 0.402(9) 1 calc R U P A 2
C16B C 0.9339(10) 0.096(2) 0.4929(12) 0.110(3) Uani 0.402(9) 1 d D U P A 2
H16D H 0.944800 0.052685 0.453332 0.166 Uiso 0.402(9) 1 calc R U P A 2
H16E H 0.954509 0.044227 0.537955 0.166 Uiso 0.402(9) 1 calc R U P A 2
H16F H 0.954586 0.183908 0.500747 0.166 Uiso 0.402(9) 1 calc R U P A 2
C17 C 0.7377(4) 0.5444(7) 0.1987(4) 0.0691(19) Uani 1 1 d . . . . .
C18 C 0.7313(5) 0.6040(9) 0.1249(4) 0.095(3) Uani 1 1 d . . . . .
H18A H 0.759688 0.684807 0.133042 0.142 Uiso 1 1 calc R U . . .
H18B H 0.680930 0.623987 0.096837 0.142 Uiso 1 1 calc R U . . .
H18C H 0.749315 0.541323 0.097665 0.142 Uiso 1 1 calc R U . . .
C19 C 0.8121(4) 0.7213(7) 0.2695(4) 0.0680(19) Uani 1 1 d . . . . .
C20 C 0.7667(5) 0.8356(8) 0.2582(4) 0.077(2) Uani 1 1 d . . . . .
C21 C 0.6853(5) 0.8288(9) 0.2306(6) 0.109(3) Uani 1 1 d . . . . .
H21A H 0.667329 0.888636 0.259185 0.163 Uiso 1 1 calc R U . . .
H21B H 0.670347 0.739035 0.235792 0.163 Uiso 1 1 calc R U . . .
H21C H 0.665820 0.854389 0.178906 0.163 Uiso 1 1 calc R U . . .
C22 C 0.8000(6) 0.9577(8) 0.2711(5) 0.093(3) Uani 1 1 d . . . . .
H22 H 0.770917 1.033755 0.264723 0.112 Uiso 1 1 calc R U . . .
C23 C 0.8733(7) 0.9732(11) 0.2928(6) 0.117(3) Uani 1 1 d . . . . .
H23 H 0.893933 1.058272 0.299840 0.141 Uiso 1 1 calc R U . . .
C24 C 0.9160(6) 0.8633(10) 0.3042(6) 0.114(3) Uani 1 1 d . . . . .
H24 H 0.966509 0.874242 0.320293 0.137 Uiso 1 1 calc R U . . .
C25 C 0.8872(5) 0.7338(8) 0.2927(6) 0.102(2) Uani 1 1 d D U . . .
C26A C 0.9309(13) 0.610(3) 0.2997(13) 0.107(3) Uani 0.52(3) 1 d D U P B 1
H26A H 0.968851 0.604396 0.348842 0.128 Uiso 0.52(3) 1 calc R U P B 1
H26B H 0.899994 0.531636 0.291457 0.128 Uiso 0.52(3) 1 calc R U P B 1
C27A C 0.9630(11) 0.622(2) 0.2420(11) 0.111(3) Uani 0.52(3) 1 d D U P B 1
H27A H 0.926729 0.600467 0.194247 0.167 Uiso 0.52(3) 1 calc R U P B 1
H27B H 1.003590 0.561822 0.252731 0.167 Uiso 0.52(3) 1 calc R U P B 1
H27C H 0.979620 0.712392 0.240931 0.167 Uiso 0.52(3) 1 calc R U P B 1
C26B C 0.9459(16) 0.631(3) 0.3173(12) 0.106(3) Uani 0.48(3) 1 d D U P B 2
H26C H 0.993436 0.672374 0.341146 0.127 Uiso 0.48(3) 1 calc R U P B 2
H26D H 0.937214 0.568718 0.352038 0.127 Uiso 0.48(3) 1 calc R U P B 2
C27B C 0.9418(13) 0.563(2) 0.2485(12) 0.111(3) Uani 0.48(3) 1 d D U P B 2
H27D H 0.935505 0.628024 0.209861 0.166 Uiso 0.48(3) 1 calc R U P B 2
H27E H 0.900955 0.502432 0.233512 0.166 Uiso 0.48(3) 1 calc R U P B 2
H27F H 0.986181 0.513804 0.256935 0.166 Uiso 0.48(3) 1 calc R U P B 2
C28A C 0.8889(9) 0.5906(16) 0.5042(8) 0.094(3) Uani 0.594(12) 1 d D U P C 1
C29A C 0.9358(9) 0.6384(17) 0.5780(8) 0.110(3) Uani 0.594(12) 1 d D U P C 1
H29A H 0.986012 0.636950 0.581535 0.164 Uiso 0.594(12) 1 calc R U P C 1
H29B H 0.930041 0.581267 0.615777 0.164 Uiso 0.594(12) 1 calc R U P C 1
H29C H 0.922206 0.728191 0.585192 0.164 Uiso 0.594(12) 1 calc R U P C 1
C28B C 0.9037(12) 0.629(2) 0.4761(13) 0.095(3) Uani 0.406(12) 1 d D U P C 2
C29B C 0.9639(12) 0.706(2) 0.5292(13) 0.106(4) Uani 0.406(12) 1 d D U P C 2
H29D H 0.945085 0.762220 0.558499 0.160 Uiso 0.406(12) 1 calc R U P C 2
H29E H 0.986731 0.759635 0.502322 0.160 Uiso 0.406(12) 1 calc R U P C 2
H29F H 0.999319 0.645008 0.561435 0.160 Uiso 0.406(12) 1 calc R U P C 2
C30 C 0.6570(5) 0.6577(9) 0.3722(4) 0.082(2) Uani 1 1 d . . . . .
C31 C 0.5963(5) 0.7381(10) 0.3838(6) 0.112(3) Uani 1 1 d . . . . .
H31A H 0.550097 0.713149 0.346771 0.167 Uiso 1 1 calc R U . . .
H31B H 0.604733 0.831808 0.379221 0.167 Uiso 1 1 calc R U . . .
H31C H 0.595513 0.720280 0.432649 0.167 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 1.927(5) . ?
Ru1 N5 1.998(7) . ?
Ru1 N4 2.058(6) . ?
Ru1 N3 2.075(6) . ?
Ru1 N2 2.111(6) . ?
Ru1 Cl1 2.385(2) . ?
O1W H1A 0.821(10) . ?
O1W H1B 0.822(10) . ?
O2W H2A 0.824(10) . ?
O2W H2B 0.821(10) . ?
O3W H3A 0.820(10) . ?
O3W H3B 0.820(10) . ?
N1 C5 1.344(8) . ?
N1 C1 1.356(9) . ?
N2 C6 1.308(8) . ?
N2 C8B 1.447(10) . ?
N2 C8A 1.456(10) . ?
N3 C17 1.302(8) . ?
N3 C19 1.467(9) . ?
N4 C28A 1.163(13) . ?
N4 C28B 1.166(17) . ?
N5 C30 1.094(10) . ?
C1 C2 1.403(9) . ?
C1 C6 1.467(10) . ?
C2 C3 1.378(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.353(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.405(9) . ?
C4 H4 0.9300 . ?
C5 C17 1.465(10) . ?
C6 C7 1.486(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8A C9A 1.387(14) . ?
C8A C14A 1.417(13) . ?
C9A C11A 1.403(13) . ?
C9A C10A 1.502(15) . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C11A C12A 1.341(16) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.388(17) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.395(12) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.500(14) . ?
C15A C16A 1.474(17) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C8B C9B 1.386(14) . ?
C8B C14B 1.416(13) . ?
C9B C11B 1.403(13) . ?
C9B C10B 1.503(15) . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C11B C12B 1.341(16) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.389(17) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.394(12) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.498(14) . ?
C15B C16B 1.473(17) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17 C18 1.499(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C25 1.381(11) . ?
C19 C20 1.415(10) . ?
C20 C22 1.363(11) . ?
C20 C21 1.488(11) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.351(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.349(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.397(12) . ?
C24 H24 0.9300 . ?
C25 C26A 1.48(3) . ?
C25 C26B 1.49(3) . ?
C26A C27A 1.461(17) . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C26B C27B 1.461(17) . ?
C26B H26C 0.9700 . ?
C26B H26D 0.9700 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C28A C29A 1.464(13) . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
C28B C29B 1.464(13) . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
C30 C31 1.516(13) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N5 92.4(2) . . ?
N1 Ru1 N4 177.7(2) . . ?
N5 Ru1 N4 89.6(3) . . ?
N1 Ru1 N3 78.6(2) . . ?
N5 Ru1 N3 89.3(2) . . ?
N4 Ru1 N3 102.5(3) . . ?
N1 Ru1 N2 78.9(2) . . ?
N5 Ru1 N2 91.2(3) . . ?
N4 Ru1 N2 100.1(2) . . ?
N3 Ru1 N2 157.5(2) . . ?
N1 Ru1 Cl1 87.07(18) . . ?
N5 Ru1 Cl1 179.5(2) . . ?
N4 Ru1 Cl1 90.9(2) . . ?
N3 Ru1 Cl1 90.67(16) . . ?
N2 Ru1 Cl1 88.64(17) . . ?
H1A O1W H1B 109.1(19) . . ?
H2A O2W H2B 108.8(19) . . ?
H3A O3W H3B 109.5(19) . . ?
C5 N1 C1 122.4(6) . . ?
C5 N1 Ru1 118.4(5) . . ?
C1 N1 Ru1 118.8(5) . . ?
C6 N2 C8B 120.7(16) . . ?
C6 N2 C8A 120.6(12) . . ?
C6 N2 Ru1 113.3(5) . . ?
C8B N2 Ru1 125.9(15) . . ?
C8A N2 Ru1 125.8(11) . . ?
C17 N3 C19 118.4(6) . . ?
C17 N3 Ru1 114.6(5) . . ?
C19 N3 Ru1 126.6(4) . . ?
C28A N4 Ru1 161.0(12) . . ?
C28B N4 Ru1 158.9(15) . . ?
C30 N5 Ru1 175.9(7) . . ?
N1 C1 C2 119.9(7) . . ?
N1 C1 C6 113.4(6) . . ?
C2 C1 C6 126.6(7) . . ?
C3 C2 C1 117.9(7) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C4 C3 C2 121.1(7) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.5(8) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 118.1(7) . . ?
N1 C5 C17 113.4(6) . . ?
C4 C5 C17 128.3(7) . . ?
N2 C6 C1 115.3(7) . . ?
N2 C6 C7 123.9(7) . . ?
C1 C6 C7 120.7(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9A C8A C14A 122.0(9) . . ?
C9A C8A N2 119.6(10) . . ?
C14A C8A N2 118.4(10) . . ?
C8A C9A C11A 117.9(11) . . ?
C8A C9A C10A 123.1(9) . . ?
C11A C9A C10A 118.8(11) . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C12A C11A C9A 120.8(12) . . ?
C12A C11A H11A 119.6 . . ?
C9A C11A H11A 119.6 . . ?
C11A C12A C13A 121.9(11) . . ?
C11A C12A H12A 119.1 . . ?
C13A C12A H12A 119.1 . . ?
C12A C13A C14A 120.0(12) . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A C8A 117.4(11) . . ?
C13A C14A C15A 117.7(11) . . ?
C8A C14A C15A 124.1(9) . . ?
C16A C15A C14A 116.2(12) . . ?
C16A C15A H15A 108.2 . . ?
C14A C15A H15A 108.2 . . ?
C16A C15A H15B 108.2 . . ?
C14A C15A H15B 108.2 . . ?
H15A C15A H15B 107.4 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C9B C8B C14B 122.4(9) . . ?
C9B C8B N2 118.2(11) . . ?
C14B C8B N2 119.4(11) . . ?
C8B C9B C11B 117.6(11) . . ?
C8B C9B C10B 122.9(9) . . ?
C11B C9B C10B 118.8(11) . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C12B C11B C9B 120.8(12) . . ?
C12B C11B H11B 119.6 . . ?
C9B C11B H11B 119.6 . . ?
C11B C12B C13B 122.0(11) . . ?
C11B C12B H12B 119.0 . . ?
C13B C12B H12B 119.0 . . ?
C12B C13B C14B 119.8(12) . . ?
C12B C13B H13B 120.1 . . ?
C14B C13B H13B 120.1 . . ?
C13B C14B C8B 117.2(11) . . ?
C13B C14B C15B 118.4(11) . . ?
C8B C14B C15B 124.2(9) . . ?
C16B C15B C14B 116.9(12) . . ?
C16B C15B H15C 108.1 . . ?
C14B C15B H15C 108.1 . . ?
C16B C15B H15D 108.1 . . ?
C14B C15B H15D 108.1 . . ?
H15C C15B H15D 107.3 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N3 C17 C5 114.3(6) . . ?
N3 C17 C18 126.6(7) . . ?
C5 C17 C18 119.1(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C25 C19 C20 120.9(7) . . ?
C25 C19 N3 121.0(6) . . ?
C20 C19 N3 117.7(7) . . ?
C22 C20 C19 117.5(8) . . ?
C22 C20 C21 119.1(8) . . ?
C19 C20 C21 123.4(7) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C20 122.9(9) . . ?
C23 C22 H22 118.5 . . ?
C20 C22 H22 118.5 . . ?
C24 C23 C22 119.0(10) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 122.5(10) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C19 C25 C24 117.2(8) . . ?
C19 C25 C26A 117.9(11) . . ?
C24 C25 C26A 124.8(12) . . ?
C19 C25 C26B 130.7(13) . . ?
C24 C25 C26B 111.6(14) . . ?
C27A C26A C25 104.8(17) . . ?
C27A C26A H26A 110.8 . . ?
C25 C26A H26A 110.8 . . ?
C27A C26A H26B 110.8 . . ?
C25 C26A H26B 110.8 . . ?
H26A C26A H26B 108.9 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C27B C26B C25 104.5(17) . . ?
C27B C26B H26C 110.9 . . ?
C25 C26B H26C 110.9 . . ?
C27B C26B H26D 110.9 . . ?
C25 C26B H26D 110.9 . . ?
H26C C26B H26D 108.9 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
N4 C28A C29A 174.3(19) . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
N4 C28B C29B 170(3) . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
N5 C30 C31 176.6(10) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
C5 N1 C1 C2 -2.8(10) . . . . ?
Ru1 N1 C1 C2 -176.2(5) . . . . ?
C5 N1 C1 C6 175.1(6) . . . . ?
Ru1 N1 C1 C6 1.8(8) . . . . ?
N1 C1 C2 C3 1.2(11) . . . . ?
C6 C1 C2 C3 -176.5(7) . . . . ?
C1 C2 C3 C4 0.2(12) . . . . ?
C2 C3 C4 C5 -0.1(13) . . . . ?
C1 N1 C5 C4 2.9(10) . . . . ?
Ru1 N1 C5 C4 176.3(5) . . . . ?
C1 N1 C5 C17 178.8(6) . . . . ?
Ru1 N1 C5 C17 -7.8(8) . . . . ?
C3 C4 C5 N1 -1.4(11) . . . . ?
C3 C4 C5 C17 -176.7(7) . . . . ?
C8B N2 C6 C1 -178.1(9) . . . . ?
C8A N2 C6 C1 -168.6(8) . . . . ?
Ru1 N2 C6 C1 4.9(8) . . . . ?
C8B N2 C6 C7 -0.8(13) . . . . ?
C8A N2 C6 C7 8.7(13) . . . . ?
Ru1 N2 C6 C7 -177.8(7) . . . . ?
N1 C1 C6 N2 -4.5(10) . . . . ?
C2 C1 C6 N2 173.3(7) . . . . ?
N1 C1 C6 C7 178.1(7) . . . . ?
C2 C1 C6 C7 -4.1(12) . . . . ?
C6 N2 C8A C9A -104(2) . . . . ?
Ru1 N2 C8A C9A 83(2) . . . . ?
C6 N2 C8A C14A 76(2) . . . . ?
Ru1 N2 C8A C14A -96.2(17) . . . . ?
C14A C8A C9A C11A 4(3) . . . . ?
N2 C8A C9A C11A -175.5(19) . . . . ?
C14A C8A C9A C10A 179.4(18) . . . . ?
N2 C8A C9A C10A 0(3) . . . . ?
C8A C9A C11A C12A -3(3) . . . . ?
C10A C9A C11A C12A -178.2(17) . . . . ?
C9A C11A C12A C13A -1(3) . . . . ?
C11A C12A C13A C14A 2(2) . . . . ?
C12A C13A C14A C8A -1(2) . . . . ?
C12A C13A C14A C15A -170.8(15) . . . . ?
C9A C8A C14A C13A -2(3) . . . . ?
N2 C8A C14A C13A 177.1(18) . . . . ?
C9A C8A C14A C15A 167(2) . . . . ?
N2 C8A C14A C15A -14(2) . . . . ?
C13A C14A C15A C16A 44(2) . . . . ?
C8A C14A C15A C16A -124.8(18) . . . . ?
C6 N2 C8B C9B -94(3) . . . . ?
Ru1 N2 C8B C9B 82(3) . . . . ?
C6 N2 C8B C14B 88(3) . . . . ?
Ru1 N2 C8B C14B -95(2) . . . . ?
C14B C8B C9B C11B 4(4) . . . . ?
N2 C8B C9B C11B -174(3) . . . . ?
C14B C8B C9B C10B -166(3) . . . . ?
N2 C8B C9B C10B 16(4) . . . . ?
C8B C9B C11B C12B 0(3) . . . . ?
C10B C9B C11B C12B 171(2) . . . . ?
C9B C11B C12B C13B -4(4) . . . . ?
C11B C12B C13B C14B 5(4) . . . . ?
C12B C13B C14B C8B -1(3) . . . . ?
C12B C13B C14B C15B -177(2) . . . . ?
C9B C8B C14B C13B -3(4) . . . . ?
N2 C8B C14B C13B 174(3) . . . . ?
C9B C8B C14B C15B 172(3) . . . . ?
N2 C8B C14B C15B -10(4) . . . . ?
C13B C14B C15B C16B -51(3) . . . . ?
C8B C14B C15B C16B 133(3) . . . . ?
C19 N3 C17 C5 -170.1(6) . . . . ?
Ru1 N3 C17 C5 3.5(8) . . . . ?
C19 N3 C17 C18 9.4(11) . . . . ?
Ru1 N3 C17 C18 -177.0(7) . . . . ?
N1 C5 C17 N3 2.4(9) . . . . ?
C4 C5 C17 N3 177.8(7) . . . . ?
N1 C5 C17 C18 -177.2(7) . . . . ?
C4 C5 C17 C18 -1.8(12) . . . . ?
C17 N3 C19 C25 -113.1(9) . . . . ?
Ru1 N3 C19 C25 74.2(9) . . . . ?
C17 N3 C19 C20 74.0(9) . . . . ?
Ru1 N3 C19 C20 -98.8(7) . . . . ?
C25 C19 C20 C22 -0.1(12) . . . . ?
N3 C19 C20 C22 172.8(7) . . . . ?
C25 C19 C20 C21 177.6(9) . . . . ?
N3 C19 C20 C21 -9.4(11) . . . . ?
C19 C20 C22 C23 1.1(14) . . . . ?
C21 C20 C22 C23 -176.8(9) . . . . ?
C20 C22 C23 C24 -1.8(16) . . . . ?
C22 C23 C24 C25 1.5(17) . . . . ?
C20 C19 C25 C24 -0.1(14) . . . . ?
N3 C19 C25 C24 -172.8(8) . . . . ?
C20 C19 C25 C26A -176.9(12) . . . . ?
N3 C19 C25 C26A 10.4(16) . . . . ?
C20 C19 C25 C26B 171.3(12) . . . . ?
N3 C19 C25 C26B -1.4(18) . . . . ?
C23 C24 C25 C19 -0.6(16) . . . . ?
C23 C24 C25 C26A 176.0(14) . . . . ?
C23 C24 C25 C26B -173.6(13) . . . . ?
C19 C25 C26A C27A 113.6(18) . . . . ?
C24 C25 C26A C27A -63(2) . . . . ?
C19 C25 C26B C27B 74(3) . . . . ?
C24 C25 C26B C27B -114(2) . . . . ?

_refine_diff_density_max         0.386
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.076

