# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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#######################################################################

data_a04
_database_code_depnum_ccdc_archive 'CCDC 1436923'
_audit_update_record             
;
2017-10-20 deposited with the CCDC.
2017-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C49 H56 Cl N8 Ru), 4(C H2 Cl2), 3(Cl), 0.75(H2 O)'
_chemical_formula_sum            'C53 H65.50 Cl12 N8 O0.75 Ru'
_chemical_formula_weight         1353.10

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                   12.964(5)
_cell_length_b                   30.036(11)
_cell_length_c                   15.807(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.065(4)
_cell_angle_gamma                90
_cell_volume                     5915(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      21.9

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      orange
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             2774
_exptl_transmission_factor_min   0.912
_exptl_transmission_factor_max   0.950
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.853
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28572
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.502
_diffrn_reflns_theta_max         21.872
_diffrn_reflns_theta_full        21.872
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             7081
_reflns_number_gt                5431
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+62.2525P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7081
_refine_ls_number_parameters     704
_refine_ls_number_restraints     291
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.1759
_refine_ls_wR_factor_gt          0.1639
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_restrained_S_all      1.181
_refine_ls_shift/su_max          0.008
_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 0.78424(6) 0.25940(2) 0.52172(5) 0.0180(2) Uani 1 1 d . . . . .
Cl2 Cl 0.75462(19) 0.39154(8) 0.65222(14) 0.0217(6) Uani 1 1 d . . . . .
Cl1 Cl 0.75503(19) 0.21143(8) 0.39442(15) 0.0243(6) Uani 1 1 d . . . . .
Cl4 Cl 0.97988(19) 0.39613(8) 1.15223(15) 0.0235(6) Uani 1 1 d . . . . .
Cl6 Cl 0.7800(2) 0.51119(8) 0.85792(15) 0.0274(6) Uani 1 1 d . . . . .
Cl5 Cl 0.6643(2) 0.58510(9) 0.75311(16) 0.0337(7) Uani 1 1 d . . . . .
Cl7 Cl 0.6195(10) 0.3853(4) 0.3318(6) 0.0319(18) Uani 0.75 1 d D . P A 1
Cl9 Cl 1.0869(3) 0.33847(11) 0.79932(19) 0.0518(8) Uani 1 1 d . . . . .
Cl3 Cl 0.3301(3) 0.44104(10) -0.0449(2) 0.0532(9) Uani 1 1 d . . . . .
Cl10 Cl 1.1319(2) 0.33113(12) 0.9899(2) 0.0525(9) Uani 1 1 d . . . . .
Cl12 Cl 1.1380(2) 0.21656(11) 0.8699(2) 0.0577(9) Uani 1 1 d . . . . .
Cl11 Cl 1.2028(2) 0.21330(13) 0.7086(2) 0.0633(10) Uani 1 1 d . . . . .
N5 N 0.7714(6) 0.4017(2) 0.9034(5) 0.0160(17) Uani 1 1 d . U . . .
N2 N 0.8849(6) 0.3741(2) 0.4114(5) 0.0185(18) Uani 1 1 d . U . . .
N8 N 0.6258(6) 0.2825(2) 0.4693(5) 0.0190(18) Uani 1 1 d . U . . .
N3 N 1.0316(6) 0.4686(2) 0.8294(5) 0.0157(17) Uani 1 1 d . U . . .
N4 N 0.9447(6) 0.4219(2) 0.8869(5) 0.0174(18) Uani 1 1 d . U . . .
N7 N 0.4728(6) 0.3169(3) 0.4569(5) 0.0225(19) Uani 1 1 d . U . . .
N1 N 0.8296(6) 0.3098(3) 0.4465(5) 0.0227(19) Uani 1 1 d . U . . .
N6 N 0.6030(6) 0.4171(3) 0.8697(5) 0.0241(19) Uani 1 1 d . U . . .
C37 C 0.8878(7) 0.4695(3) 0.5365(6) 0.016(2) Uani 1 1 d . U . . .
C22 C 0.9269(7) 0.4884(3) 0.6204(6) 0.016(2) Uani 1 1 d . U . . .
C38 C 1.0284(7) 0.4759(3) 0.6729(6) 0.015(2) Uani 1 1 d . U . . .
C43 C 0.7680(7) 0.2699(3) 0.6536(6) 0.020(2) Uani 1 1 d . U . . .
H43 H 0.7199 0.2873 0.6732 0.024 Uiso 1 1 calc R U . . .
C10 C 0.8492(7) 0.3523(3) 0.4705(6) 0.018(2) Uani 1 1 d . U . . .
H10 H 0.8392 0.3648 0.5215 0.022 Uiso 1 1 calc R U . . .
C20 C 0.5438(7) 0.2597(3) 0.4097(6) 0.024(2) Uani 1 1 d . U . . .
H20 H 0.5521 0.2340 0.3795 0.029 Uiso 1 1 calc R U . . .
C11 C 0.6339(7) 0.2060(3) 0.6251(6) 0.020(2) Uani 1 1 d . U . . .
C19 C 0.9520(7) 0.4402(3) 0.5047(6) 0.017(2) Uani 1 1 d . U . . .
C6 C 0.8650(7) 0.2889(3) 0.6491(6) 0.020(2) Uani 1 1 d . U . . .
H6 H 0.8802 0.3185 0.6649 0.024 Uiso 1 1 calc R U . . .
C7 C 0.5798(7) 0.3169(3) 0.4957(6) 0.020(2) Uani 1 1 d . U . . .
H7 H 0.6160 0.3383 0.5355 0.024 Uiso 1 1 calc R U . . .
C42 C 0.7404(8) 0.2246(3) 0.6288(6) 0.023(2) Uani 1 1 d . U . . .
C1 C 0.8733(7) 0.3857(3) 0.8949(6) 0.022(2) Uani 1 1 d . U . . .
H1A H 0.8607 0.3667 0.8433 0.026 Uiso 1 1 calc R U . . .
H1B H 0.9077 0.3678 0.9460 0.026 Uiso 1 1 calc R U . . .
C9 C 0.9564(7) 0.4378(3) 0.8104(6) 0.017(2) Uani 1 1 d . U . . .
H9 H 0.9183 0.4286 0.7543 0.021 Uiso 1 1 calc R U . . .
C8 C 0.6825(7) 0.4036(3) 0.8379(6) 0.018(2) Uani 1 1 d . U . . .
H8 H 0.6765 0.3966 0.7794 0.022 Uiso 1 1 calc R U . . .
C33 C 1.0537(7) 0.4278(3) 0.5587(6) 0.019(2) Uani 1 1 d . U . . .
C41 C 0.8183(7) 0.1996(3) 0.6032(6) 0.022(2) Uani 1 1 d . U . . .
H41 H 0.8050 0.1697 0.5891 0.026 Uiso 1 1 calc R U . . .
C26 C 0.4874(7) 0.4301(3) 0.6586(6) 0.021(2) Uani 1 1 d . U . . .
C15 C 1.0690(7) 0.4727(3) 0.9200(6) 0.019(2) Uani 1 1 d . U . . .
H15 H 1.1222 0.4921 0.9505 0.023 Uiso 1 1 calc R U . . .
C25 C 0.4650(7) 0.4116(3) 0.5739(6) 0.018(2) Uani 1 1 d . U . . .
C18 C 0.8536(8) 0.3057(3) 0.3671(6) 0.027(2) Uani 1 1 d . U . . .
H18 H 0.8473 0.2798 0.3339 0.033 Uiso 1 1 calc R U . . .
C21 C 0.4507(8) 0.2808(3) 0.4028(6) 0.028(2) Uani 1 1 d . U . . .
H21 H 0.3835 0.2723 0.3676 0.033 Uiso 1 1 calc R U . . .
C49 C 0.5843(8) 0.2156(3) 0.6904(6) 0.022(2) Uani 1 1 d . U . . .
H49 H 0.6185 0.2334 0.7380 0.027 Uiso 1 1 calc R U . . .
C35 C 0.6438(7) 0.4249(3) 0.9596(6) 0.020(2) Uani 1 1 d . U . . .
H35 H 0.6059 0.4350 0.9979 0.025 Uiso 1 1 calc R U . . .
C17 C 0.8876(8) 0.3454(3) 0.3454(7) 0.028(2) Uani 1 1 d . U . . .
H17 H 0.9088 0.3518 0.2952 0.034 Uiso 1 1 calc R U . . .
C32 C 1.0704(8) 0.4950(3) 0.7648(6) 0.023(2) Uani 1 1 d . U . . .
H32A H 1.1483 0.4949 0.7817 0.027 Uiso 1 1 calc R U . . .
H32B H 1.0466 0.5256 0.7651 0.027 Uiso 1 1 calc R U . . .
C29 C 0.4001(8) 0.3446(3) 0.6266(6) 0.027(2) Uani 1 1 d . U . . .
C39 C 0.9397(8) 0.2628(3) 0.6202(6) 0.027(2) Uani 1 1 d . U . . .
H39 H 1.0039 0.2751 0.6162 0.032 Uiso 1 1 calc R U . . .
C36 C 0.7471(7) 0.4151(3) 0.9796(6) 0.019(2) Uani 1 1 d . U . . .
H36 H 0.7953 0.4168 1.0354 0.023 Uiso 1 1 calc R U . . .
C24 C 0.4207(8) 0.3696(3) 0.5589(6) 0.025(2) Uani 1 1 d . U . . .
C2 C 0.7739(7) 0.4807(3) 0.4831(5) 0.026(2) Uani 1 1 d . . . . .
H2A H 0.7426 0.5011 0.5156 0.039 Uiso 1 1 d DR U . . .
H2B H 0.7755 0.4941 0.4283 0.039 Uiso 1 1 d R U . . .
H2C H 0.7317 0.4540 0.4716 0.039 Uiso 1 1 d R U . . .
C45 C 0.5810(8) 0.1787(3) 0.5550(6) 0.024(2) Uani 1 1 d . . . . .
H45 H 0.6134 0.1723 0.5108 0.029 Uiso 1 1 calc R U . . .
C40 C 0.9159(8) 0.2183(3) 0.5980(6) 0.025(2) Uani 1 1 d . U . . .
H40 H 0.9649 0.2009 0.5796 0.030 Uiso 1 1 calc R U . . .
C14 C 1.0154(7) 0.4442(3) 0.9550(6) 0.019(2) Uani 1 1 d . U . . .
H14 H 1.0236 0.4399 1.0148 0.022 Uiso 1 1 calc R U . . .
C13 C 1.1225(8) 0.3947(3) 0.5260(7) 0.032(3) Uani 1 1 d . . . . .
H13A H 1.0861 0.3860 0.4668 0.048 Uiso 1 1 calc R U . . .
H13B H 1.1899 0.4083 0.5271 0.048 Uiso 1 1 calc R U . . .
H13C H 1.1350 0.3689 0.5633 0.048 Uiso 1 1 calc R U . . .
C47 C 0.4326(8) 0.1715(3) 0.6146(7) 0.031(3) Uani 1 1 d . . . . .
H47 H 0.3647 0.1601 0.6105 0.037 Uiso 1 1 calc R U . . .
C3 C 0.8558(7) 0.5197(3) 0.6535(5) 0.024(2) Uani 1 1 d . . . . .
H3A H 0.8931 0.5300 0.7113 0.036 Uiso 1 1 d R U . . .
H3B H 0.8369 0.5446 0.6143 0.036 Uiso 1 1 d DR U . . .
H3C H 0.7917 0.5042 0.6558 0.036 Uiso 1 1 d DR U . . .
C44 C 1.0897(8) 0.4450(3) 0.6424(6) 0.024(2) Uani 1 1 d . . . . .
C48 C 0.4823(8) 0.1980(3) 0.6840(7) 0.028(3) Uani 1 1 d . . . . .
H48 H 0.4483 0.2045 0.7271 0.033 Uiso 1 1 calc R U . . .
C27 C 0.4680(8) 0.4051(3) 0.7270(6) 0.029(3) Uani 1 1 d . U . . .
C28 C 0.4250(8) 0.3620(3) 0.7102(7) 0.031(3) Uani 1 1 d . U . . .
C23 C 0.3947(8) 0.3500(3) 0.4677(7) 0.031(3) Uani 1 1 d . U . . .
H23A H 0.3244 0.3362 0.4543 0.037 Uiso 1 1 calc R U . . .
H23B H 0.3912 0.3738 0.4256 0.037 Uiso 1 1 calc R U . . .
C46 C 0.4824(8) 0.1615(3) 0.5506(7) 0.032(3) Uani 1 1 d . . . . .
H46 H 0.4486 0.1429 0.5041 0.038 Uiso 1 1 calc R U . . .
C16 C 0.9129(8) 0.4219(3) 0.4125(6) 0.023(2) Uani 1 1 d . . . . .
H16A H 0.8503 0.4386 0.3803 0.028 Uiso 1 1 calc R U . . .
H16B H 0.9684 0.4260 0.3827 0.028 Uiso 1 1 calc R U . . .
C4 C 0.4917(8) 0.4381(3) 0.5023(5) 0.029(3) Uani 1 1 d . . . . .
H4A H 0.5217 0.4663 0.5249 0.044 Uiso 1 1 d DR U . . .
H4B H 0.5426 0.4218 0.4804 0.044 Uiso 1 1 d R U . . .
H4C H 0.4274 0.4428 0.4555 0.044 Uiso 1 1 d R U . . .
C34 C 0.4896(8) 0.4247(4) 0.8180(7) 0.033(3) Uani 1 1 d . U . . .
H34A H 0.4750 0.4564 0.8136 0.040 Uiso 1 1 calc R U . . .
H34B H 0.4419 0.4112 0.8484 0.040 Uiso 1 1 calc R U . . .
C12 C 1.1993(8) 0.4309(4) 0.7001(7) 0.037(3) Uani 1 1 d . . . . .
H12A H 1.2541 0.4477 0.6840 0.056 Uiso 1 1 calc R U . . .
H12B H 1.2097 0.3998 0.6919 0.056 Uiso 1 1 calc R U . . .
H12C H 1.2032 0.4365 0.7607 0.056 Uiso 1 1 calc R U . . .
C5 C 0.5358(8) 0.4758(3) 0.6744(5) 0.033(3) Uani 1 1 d . . . . .
H5A H 0.5464 0.4837 0.7350 0.049 Uiso 1 1 d R U . . .
H5B H 0.6035 0.4762 0.6608 0.049 Uiso 1 1 d DR U . . .
H5C H 0.4880 0.4968 0.6375 0.049 Uiso 1 1 d DR U . . .
C52 C 1.1868(8) 0.3387(4) 0.9006(7) 0.040(3) Uani 1 1 d . . . . .
H52A H 1.2250 0.3669 0.9075 0.048 Uiso 1 1 calc R U . . .
H52B H 1.2380 0.3151 0.9008 0.048 Uiso 1 1 calc R U . . .
C50 C 0.7586(8) 0.5691(3) 0.8530(6) 0.028(3) Uani 1 1 d . . . . .
H50A H 0.8262 0.5842 0.8580 0.034 Uiso 1 1 calc R U . . .
H50B H 0.7327 0.5782 0.9023 0.034 Uiso 1 1 calc R U . . .
C30 C 0.3513(9) 0.2993(4) 0.6104(7) 0.053(3) Uani 1 1 d . . . . .
H30A H 0.3399 0.2927 0.5491 0.080 Uiso 1 1 d R U . . .
H30B H 0.3978 0.2772 0.6452 0.080 Uiso 1 1 d DR U . . .
H30C H 0.2838 0.2991 0.6243 0.080 Uiso 1 1 d DR U . . .
C51 C 0.6118(15) 0.4113(8) 0.2315(13) 0.039(7) Uani 0.75 1 d D . P A 1
H51A H 0.5598 0.3953 0.1855 0.047 Uiso 0.75 1 calc R U P A 1
H51B H 0.5842 0.4412 0.2336 0.047 Uiso 0.75 1 calc R U P A 1
C53 C 1.1414(11) 0.1853(5) 0.7774(9) 0.063(4) Uani 1 1 d . U . . .
H53A H 1.1798 0.1577 0.7965 0.076 Uiso 1 1 calc R U . . .
H53B H 1.0686 0.1777 0.7446 0.076 Uiso 1 1 calc R U . . .
C31 C 0.4032(10) 0.3344(4) 0.7829(7) 0.063(4) Uani 1 1 d . U . . .
H31A H 0.3738 0.3058 0.7622 0.094 Uiso 1 1 d DR U . . .
H31B H 0.4703 0.3305 0.8270 0.094 Uiso 1 1 d R U . . .
H31C H 0.3540 0.3501 0.8077 0.094 Uiso 1 1 d R U . . .
Cl8 Cl 0.7280(3) 0.41496(13) 0.2021(2) 0.0365(9) Uani 0.75 1 d D . P A 1
C51A C 0.582(4) 0.4161(18) 0.215(3) 0.013(16) Uani 0.25 1 d D U P B 2
H51C H 0.5921 0.3909 0.1799 0.016 Uiso 0.25 1 calc R U P B 2
H51D H 0.5072 0.4248 0.1953 0.016 Uiso 0.25 1 calc R U P B 2
Cl7A Cl 0.612(4) 0.3995(11) 0.325(2) 0.058(12) Uani 0.25 1 d D U P B 2
Cl8A Cl 0.6591(8) 0.4591(4) 0.1975(8) 0.038(3) Uani 0.25 1 d D . P B 2
O1W O 0.5195(9) 0.4819(3) 0.0989(8) 0.064(3) Uani 0.75 1 d . . P C 1
H1WA H 0.4650 0.4709 0.0619 0.096 Uiso 0.75 1 d R U P C 1
H1WB H 0.5454 0.5028 0.0748 0.096 Uiso 0.75 1 d R U P C 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
Ru1 N8 2.108(8) . ?
Ru1 N1 2.106(8) . ?
Ru1 C43 2.175(9) . ?
Ru1 C6 2.184(9) . ?
Ru1 C40 2.179(10) . ?
Ru1 C41 2.182(9) . ?
Ru1 C39 2.182(10) . ?
Ru1 C42 2.195(9) . ?
Ru1 Cl1 2.418(2) . ?
Cl6 C50 1.759(9) . ?
Cl5 C50 1.776(10) . ?
Cl7 C51 1.746(16) . ?
Cl9 C52 1.759(11) . ?
Cl10 C52 1.763(11) . ?
Cl12 C53 1.749(13) . ?
Cl11 C53 1.732(13) . ?
N5 C8 1.320(11) . ?
N5 C36 1.386(11) . ?
N5 C1 1.447(11) . ?
N2 C10 1.327(11) . ?
N2 C17 1.362(12) . ?
N2 C16 1.480(11) . ?
N8 C7 1.318(11) . ?
N8 C20 1.390(12) . ?
N3 C9 1.318(11) . ?
N3 C15 1.384(11) . ?
N3 C32 1.486(11) . ?
N4 C9 1.346(11) . ?
N4 C14 1.379(11) . ?
N4 C1 1.456(11) . ?
N7 C7 1.353(12) . ?
N7 C21 1.363(12) . ?
N7 C23 1.461(12) . ?
N1 C10 1.335(11) . ?
N1 C18 1.380(12) . ?
N6 C8 1.330(11) . ?
N6 C35 1.391(12) . ?
N6 C34 1.488(12) . ?
C37 C19 1.397(12) . ?
C37 C22 1.403(12) . ?
C37 C2 1.522(12) . ?
C22 C38 1.398(12) . ?
C22 C3 1.507(12) . ?
C38 C44 1.393(13) . ?
C38 C32 1.516(13) . ?
C43 C6 1.399(13) . ?
C43 C42 1.436(13) . ?
C43 H43 0.9300 . ?
C10 H10 0.9300 . ?
C20 C21 1.340(13) . ?
C20 H20 0.9300 . ?
C11 C45 1.395(13) . ?
C11 C49 1.389(13) . ?
C11 C42 1.475(13) . ?
C19 C33 1.409(13) . ?
C19 C16 1.507(13) . ?
C6 C39 1.417(13) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C42 C41 1.404(13) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C33 C44 1.376(13) . ?
C33 C13 1.518(13) . ?
C41 C40 1.407(13) . ?
C41 H41 0.9300 . ?
C26 C27 1.395(13) . ?
C26 C25 1.403(13) . ?
C26 C5 1.503(14) . ?
C15 C14 1.318(12) . ?
C15 H15 0.9300 . ?
C25 C24 1.380(13) . ?
C25 C4 1.499(12) . ?
C18 C17 1.347(13) . ?
C18 H18 0.9300 . ?
C21 H21 0.9300 . ?
C49 C48 1.400(13) . ?
C49 H49 0.9300 . ?
C35 C36 1.322(13) . ?
C35 H35 0.9300 . ?
C17 H17 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C29 C28 1.374(14) . ?
C29 C24 1.393(13) . ?
C29 C30 1.492(15) . ?
C39 C40 1.392(13) . ?
C39 H39 0.9300 . ?
C36 H36 0.9300 . ?
C24 C23 1.507(14) . ?
C2 H2A 0.9597 . ?
C2 H2B 0.9601 . ?
C2 H2C 0.9602 . ?
C45 C46 1.363(14) . ?
C45 H45 0.9300 . ?
C40 H40 0.9300 . ?
C14 H14 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C47 C48 1.365(14) . ?
C47 C46 1.374(14) . ?
C47 H47 0.9300 . ?
C3 H3A 0.9599 . ?
C3 H3B 0.9602 . ?
C3 H3C 0.9603 . ?
C44 C12 1.520(14) . ?
C48 H48 0.9300 . ?
C27 C28 1.404(14) . ?
C27 C34 1.508(14) . ?
C28 C31 1.506(15) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C46 H46 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C4 H4A 0.9595 . ?
C4 H4B 0.9602 . ?
C4 H4C 0.9602 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9597 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9594 . ?
C30 H30C 0.9602 . ?
C51 Cl8 1.699(17) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C31 H31A 0.9602 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C51A Cl8A 1.70(2) . ?
C51A Cl7A 1.75(2) . ?
C51A H51C 0.9700 . ?
C51A H51D 0.9700 . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8499 . ?

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
N8 Ru1 N1 86.3(3) . . ?
N8 Ru1 C43 89.3(3) . . ?
N1 Ru1 C43 123.5(3) . . ?
N8 Ru1 C6 113.3(3) . . ?
N1 Ru1 C6 95.2(3) . . ?
C43 Ru1 C6 37.4(3) . . ?
N8 Ru1 C40 158.8(3) . . ?
N1 Ru1 C40 114.9(3) . . ?
C43 Ru1 C40 79.7(3) . . ?
C6 Ru1 C40 67.5(4) . . ?
N8 Ru1 C41 121.3(3) . . ?
N1 Ru1 C41 151.8(3) . . ?
C43 Ru1 C41 67.2(3) . . ?
C6 Ru1 C41 79.8(3) . . ?
C40 Ru1 C41 37.6(3) . . ?
N8 Ru1 C39 150.7(3) . . ?
N1 Ru1 C39 91.3(3) . . ?
C43 Ru1 C39 67.9(4) . . ?
C6 Ru1 C39 37.9(3) . . ?
C40 Ru1 C39 37.2(3) . . ?
C41 Ru1 C39 67.7(4) . . ?
N8 Ru1 C42 91.6(3) . . ?
N1 Ru1 C42 161.8(3) . . ?
C43 Ru1 C42 38.4(3) . . ?
C6 Ru1 C42 69.1(3) . . ?
C40 Ru1 C42 68.5(4) . . ?
C41 Ru1 C42 37.4(3) . . ?
C39 Ru1 C42 81.8(4) . . ?
N8 Ru1 Cl1 87.6(2) . . ?
N1 Ru1 Cl1 87.9(2) . . ?
C43 Ru1 Cl1 148.2(2) . . ?
C6 Ru1 Cl1 159.1(2) . . ?
C40 Ru1 Cl1 92.4(3) . . ?
C41 Ru1 Cl1 87.7(3) . . ?
C39 Ru1 Cl1 121.5(3) . . ?
C42 Ru1 Cl1 110.1(3) . . ?
C8 N5 C36 108.1(7) . . ?
C8 N5 C1 124.2(7) . . ?
C36 N5 C1 127.6(8) . . ?
C10 N2 C17 108.3(8) . . ?
C10 N2 C16 127.2(7) . . ?
C17 N2 C16 124.5(7) . . ?
C7 N8 C20 105.8(8) . . ?
C7 N8 Ru1 127.6(6) . . ?
C20 N8 Ru1 125.7(6) . . ?
C9 N3 C15 108.8(7) . . ?
C9 N3 C32 126.0(7) . . ?
C15 N3 C32 125.2(7) . . ?
C9 N4 C14 108.3(7) . . ?
C9 N4 C1 125.1(8) . . ?
C14 N4 C1 126.5(7) . . ?
C7 N7 C21 107.2(8) . . ?
C7 N7 C23 127.2(8) . . ?
C21 N7 C23 125.6(8) . . ?
C10 N1 C18 105.7(8) . . ?
C10 N1 Ru1 126.0(6) . . ?
C18 N1 Ru1 128.1(6) . . ?
C8 N6 C35 108.8(8) . . ?
C8 N6 C34 126.2(8) . . ?
C35 N6 C34 125.0(8) . . ?
C19 C37 C22 120.0(8) . . ?
C19 C37 C2 121.5(8) . . ?
C22 C37 C2 118.4(8) . . ?
C38 C22 C37 119.1(8) . . ?
C38 C22 C3 121.8(8) . . ?
C37 C22 C3 119.0(8) . . ?
C44 C38 C22 120.5(8) . . ?
C44 C38 C32 119.7(8) . . ?
C22 C38 C32 119.8(8) . . ?
C6 C43 C42 122.2(8) . . ?
C6 C43 Ru1 71.6(5) . . ?
C42 C43 Ru1 71.6(5) . . ?
C6 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
Ru1 C43 H43 130.8 . . ?
N2 C10 N1 110.4(8) . . ?
N2 C10 H10 124.8 . . ?
N1 C10 H10 124.8 . . ?
C21 C20 N8 109.0(9) . . ?
C21 C20 H20 125.5 . . ?
N8 C20 H20 125.5 . . ?
C45 C11 C49 119.0(9) . . ?
C45 C11 C42 120.2(8) . . ?
C49 C11 C42 120.8(9) . . ?
C37 C19 C33 120.0(8) . . ?
C37 C19 C16 120.2(8) . . ?
C33 C19 C16 119.8(8) . . ?
C43 C6 C39 119.6(9) . . ?
C43 C6 Ru1 70.9(5) . . ?
C39 C6 Ru1 71.0(5) . . ?
C43 C6 H6 120.2 . . ?
C39 C6 H6 120.2 . . ?
Ru1 C6 H6 130.4 . . ?
N8 C7 N7 110.7(8) . . ?
N8 C7 H7 124.6 . . ?
N7 C7 H7 124.6 . . ?
C41 C42 C43 116.1(8) . . ?
C41 C42 C11 121.8(8) . . ?
C43 C42 C11 122.0(8) . . ?
C41 C42 Ru1 70.8(5) . . ?
C43 C42 Ru1 70.1(5) . . ?
C11 C42 Ru1 126.1(7) . . ?
N5 C1 N4 112.2(7) . . ?
N5 C1 H1A 109.2 . . ?
N4 C1 H1A 109.2 . . ?
N5 C1 H1B 109.2 . . ?
N4 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N3 C9 N4 107.7(8) . . ?
N3 C9 H9 126.1 . . ?
N4 C9 H9 126.1 . . ?
N5 C8 N6 108.4(8) . . ?
N5 C8 H8 125.8 . . ?
N6 C8 H8 125.8 . . ?
C44 C33 C19 119.6(8) . . ?
C44 C33 C13 119.9(9) . . ?
C19 C33 C13 120.5(8) . . ?
C42 C41 C40 122.3(9) . . ?
C42 C41 Ru1 71.8(5) . . ?
C40 C41 Ru1 71.1(5) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
Ru1 C41 H41 131.3 . . ?
C27 C26 C25 119.6(9) . . ?
C27 C26 C5 121.3(8) . . ?
C25 C26 C5 119.1(8) . . ?
C14 C15 N3 107.7(8) . . ?
C14 C15 H15 126.2 . . ?
N3 C15 H15 126.2 . . ?
C24 C25 C26 119.5(8) . . ?
C24 C25 C4 121.8(8) . . ?
C26 C25 C4 118.8(8) . . ?
C17 C18 N1 108.9(9) . . ?
C17 C18 H18 125.5 . . ?
N1 C18 H18 125.5 . . ?
C20 C21 N7 107.3(9) . . ?
C20 C21 H21 126.4 . . ?
N7 C21 H21 126.4 . . ?
C11 C49 C48 119.3(9) . . ?
C11 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C36 C35 N6 106.3(8) . . ?
C36 C35 H35 126.8 . . ?
N6 C35 H35 126.8 . . ?
C18 C17 N2 106.7(9) . . ?
C18 C17 H17 126.6 . . ?
N2 C17 H17 126.6 . . ?
N3 C32 C38 110.9(7) . . ?
N3 C32 H32A 109.5 . . ?
C38 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
C38 C32 H32B 109.5 . . ?
H32A C32 H32B 108.0 . . ?
C28 C29 C24 119.3(9) . . ?
C28 C29 C30 119.2(9) . . ?
C24 C29 C30 121.5(9) . . ?
C40 C39 C6 119.3(9) . . ?
C40 C39 Ru1 71.3(6) . . ?
C6 C39 Ru1 71.1(5) . . ?
C40 C39 H39 120.4 . . ?
C6 C39 H39 120.4 . . ?
Ru1 C39 H39 129.6 . . ?
C35 C36 N5 108.4(8) . . ?
C35 C36 H36 125.8 . . ?
N5 C36 H36 125.8 . . ?
C25 C24 C29 121.4(9) . . ?
C25 C24 C23 119.7(9) . . ?
C29 C24 C23 119.0(9) . . ?
C37 C2 H2A 109.5 . . ?
C37 C2 H2B 109.4 . . ?
H2A C2 H2B 109.5 . . ?
C37 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C46 C45 C11 120.7(9) . . ?
C46 C45 H45 119.6 . . ?
C11 C45 H45 119.6 . . ?
C39 C40 C41 120.5(9) . . ?
C39 C40 Ru1 71.5(6) . . ?
C41 C40 Ru1 71.3(5) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
Ru1 C40 H40 130.1 . . ?
C15 C14 N4 107.5(8) . . ?
C15 C14 H14 126.3 . . ?
N4 C14 H14 126.3 . . ?
C33 C13 H13A 109.5 . . ?
C33 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C33 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C48 C47 C46 120.3(10) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C22 C3 H3A 109.7 . . ?
C22 C3 H3B 109.4 . . ?
H3A C3 H3B 109.5 . . ?
C22 C3 H3C 109.3 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C33 C44 C38 120.6(9) . . ?
C33 C44 C12 118.9(9) . . ?
C38 C44 C12 120.4(9) . . ?
C47 C48 C49 120.3(9) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C26 C27 C28 119.7(9) . . ?
C26 C27 C34 120.3(9) . . ?
C28 C27 C34 120.0(9) . . ?
C29 C28 C27 120.6(9) . . ?
C29 C28 C31 118.6(9) . . ?
C27 C28 C31 120.8(9) . . ?
N7 C23 C24 113.5(8) . . ?
N7 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
N7 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C45 C46 C47 120.3(10) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
N2 C16 C19 112.3(7) . . ?
N2 C16 H16A 109.1 . . ?
C19 C16 H16A 109.1 . . ?
N2 C16 H16B 109.1 . . ?
C19 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
C25 C4 H4A 110.0 . . ?
C25 C4 H4B 109.2 . . ?
H4A C4 H4B 109.5 . . ?
C25 C4 H4C 109.2 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N6 C34 C27 111.0(8) . . ?
N6 C34 H34A 109.4 . . ?
C27 C34 H34A 109.4 . . ?
N6 C34 H34B 109.4 . . ?
C27 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C44 C12 H12A 109.5 . . ?
C44 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C44 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C26 C5 H5A 109.2 . . ?
C26 C5 H5B 109.8 . . ?
H5A C5 H5B 109.5 . . ?
C26 C5 H5C 109.3 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Cl9 C52 Cl10 111.7(6) . . ?
Cl9 C52 H52A 109.3 . . ?
Cl10 C52 H52A 109.3 . . ?
Cl9 C52 H52B 109.3 . . ?
Cl10 C52 H52B 109.3 . . ?
H52A C52 H52B 107.9 . . ?
Cl6 C50 Cl5 111.6(5) . . ?
Cl6 C50 H50A 109.3 . . ?
Cl5 C50 H50A 109.3 . . ?
Cl6 C50 H50B 109.3 . . ?
Cl5 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
C29 C30 H30A 107.5 . . ?
C29 C30 H30B 111.2 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.6 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Cl8 C51 Cl7 116.5(13) . . ?
Cl8 C51 H51A 108.2 . . ?
Cl7 C51 H51A 108.2 . . ?
Cl8 C51 H51B 108.2 . . ?
Cl7 C51 H51B 108.2 . . ?
H51A C51 H51B 107.3 . . ?
Cl11 C53 Cl12 112.7(8) . . ?
Cl11 C53 H53A 109.1 . . ?
Cl12 C53 H53A 109.1 . . ?
Cl11 C53 H53B 109.1 . . ?
Cl12 C53 H53B 109.1 . . ?
H53A C53 H53B 107.8 . . ?
C28 C31 H31A 112.0 . . ?
C28 C31 H31B 107.4 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.1 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.4 . . ?
Cl8A C51A Cl7A 114(2) . . ?
Cl8A C51A H51C 108.8 . . ?
Cl7A C51A H51C 108.8 . . ?
Cl8A C51A H51D 108.8 . . ?
Cl7A C51A H51D 108.8 . . ?
H51C C51A H51D 107.7 . . ?
H1WA O1W H1WB 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
C19 C37 C22 C38 -3.2(13) . . . . ?
C2 C37 C22 C38 175.4(8) . . . . ?
C19 C37 C22 C3 -179.6(8) . . . . ?
C2 C37 C22 C3 -1.1(12) . . . . ?
C37 C22 C38 C44 0.0(13) . . . . ?
C3 C22 C38 C44 176.3(8) . . . . ?
C37 C22 C38 C32 -178.1(8) . . . . ?
C3 C22 C38 C32 -1.8(12) . . . . ?
C17 N2 C10 N1 0.9(10) . . . . ?
C16 N2 C10 N1 178.3(8) . . . . ?
C18 N1 C10 N2 -0.8(10) . . . . ?
Ru1 N1 C10 N2 174.6(6) . . . . ?
C7 N8 C20 C21 -0.7(10) . . . . ?
Ru1 N8 C20 C21 169.5(6) . . . . ?
C22 C37 C19 C33 3.6(13) . . . . ?
C2 C37 C19 C33 -174.9(8) . . . . ?
C22 C37 C19 C16 -176.2(8) . . . . ?
C2 C37 C19 C16 5.3(12) . . . . ?
C42 C43 C6 C39 -0.7(14) . . . . ?
Ru1 C43 C6 C39 -53.6(8) . . . . ?
C42 C43 C6 Ru1 52.9(8) . . . . ?
C20 N8 C7 N7 0.7(10) . . . . ?
Ru1 N8 C7 N7 -169.2(6) . . . . ?
C21 N7 C7 N8 -0.5(10) . . . . ?
C23 N7 C7 N8 -178.5(8) . . . . ?
C6 C43 C42 C41 2.5(13) . . . . ?
Ru1 C43 C42 C41 55.4(7) . . . . ?
C6 C43 C42 C11 -173.7(9) . . . . ?
Ru1 C43 C42 C11 -120.8(9) . . . . ?
C6 C43 C42 Ru1 -52.9(8) . . . . ?
C45 C11 C42 C41 -38.8(13) . . . . ?
C49 C11 C42 C41 141.7(9) . . . . ?
C45 C11 C42 C43 137.1(9) . . . . ?
C49 C11 C42 C43 -42.3(13) . . . . ?
C45 C11 C42 Ru1 49.6(12) . . . . ?
C49 C11 C42 Ru1 -129.9(8) . . . . ?
C8 N5 C1 N4 99.5(10) . . . . ?
C36 N5 C1 N4 -84.6(11) . . . . ?
C9 N4 C1 N5 -96.1(10) . . . . ?
C14 N4 C1 N5 87.3(10) . . . . ?
C15 N3 C9 N4 -0.1(9) . . . . ?
C32 N3 C9 N4 -179.9(7) . . . . ?
C14 N4 C9 N3 0.4(10) . . . . ?
C1 N4 C9 N3 -176.7(7) . . . . ?
C36 N5 C8 N6 -0.5(10) . . . . ?
C1 N5 C8 N6 176.0(8) . . . . ?
C35 N6 C8 N5 0.9(10) . . . . ?
C34 N6 C8 N5 178.6(8) . . . . ?
C37 C19 C33 C44 -0.8(13) . . . . ?
C16 C19 C33 C44 179.1(8) . . . . ?
C37 C19 C33 C13 177.7(8) . . . . ?
C16 C19 C33 C13 -2.4(13) . . . . ?
C43 C42 C41 C40 -2.8(13) . . . . ?
C11 C42 C41 C40 173.5(9) . . . . ?
Ru1 C42 C41 C40 52.3(8) . . . . ?
C43 C42 C41 Ru1 -55.1(7) . . . . ?
C11 C42 C41 Ru1 121.1(9) . . . . ?
C9 N3 C15 C14 -0.2(10) . . . . ?
C32 N3 C15 C14 179.6(8) . . . . ?
C27 C26 C25 C24 2.2(14) . . . . ?
C5 C26 C25 C24 179.9(8) . . . . ?
C27 C26 C25 C4 -176.9(9) . . . . ?
C5 C26 C25 C4 0.8(13) . . . . ?
C10 N1 C18 C17 0.5(11) . . . . ?
Ru1 N1 C18 C17 -174.8(7) . . . . ?
N8 C20 C21 N7 0.5(11) . . . . ?
C7 N7 C21 C20 0.0(10) . . . . ?
C23 N7 C21 C20 178.1(8) . . . . ?
C45 C11 C49 C48 -0.6(14) . . . . ?
C42 C11 C49 C48 178.8(9) . . . . ?
C8 N6 C35 C36 -0.9(10) . . . . ?
C34 N6 C35 C36 -178.7(9) . . . . ?
N1 C18 C17 N2 0.1(11) . . . . ?
C10 N2 C17 C18 -0.6(11) . . . . ?
C16 N2 C17 C18 -178.0(9) . . . . ?
C9 N3 C32 C38 -11.3(12) . . . . ?
C15 N3 C32 C38 168.9(8) . . . . ?
C44 C38 C32 N3 -92.8(10) . . . . ?
C22 C38 C32 N3 85.2(10) . . . . ?
C43 C6 C39 C40 -0.9(14) . . . . ?
Ru1 C6 C39 C40 -54.5(8) . . . . ?
C43 C6 C39 Ru1 53.6(8) . . . . ?
N6 C35 C36 N5 0.6(10) . . . . ?
C8 N5 C36 C35 -0.1(10) . . . . ?
C1 N5 C36 C35 -176.4(8) . . . . ?
C26 C25 C24 C29 -1.7(14) . . . . ?
C4 C25 C24 C29 177.4(9) . . . . ?
C26 C25 C24 C23 178.9(8) . . . . ?
C4 C25 C24 C23 -2.0(14) . . . . ?
C28 C29 C24 C25 -0.3(15) . . . . ?
C30 C29 C24 C25 179.5(9) . . . . ?
C28 C29 C24 C23 179.2(9) . . . . ?
C30 C29 C24 C23 -1.1(14) . . . . ?
C49 C11 C45 C46 -0.3(14) . . . . ?
C42 C11 C45 C46 -179.8(9) . . . . ?
C6 C39 C40 C41 0.7(14) . . . . ?
Ru1 C39 C40 C41 -53.8(8) . . . . ?
C6 C39 C40 Ru1 54.4(8) . . . . ?
C42 C41 C40 C39 1.3(14) . . . . ?
Ru1 C41 C40 C39 53.9(8) . . . . ?
C42 C41 C40 Ru1 -52.6(8) . . . . ?
N3 C15 C14 N4 0.4(10) . . . . ?
C9 N4 C14 C15 -0.5(10) . . . . ?
C1 N4 C14 C15 176.6(8) . . . . ?
C19 C33 C44 C38 -2.5(13) . . . . ?
C13 C33 C44 C38 179.0(8) . . . . ?
C19 C33 C44 C12 179.5(9) . . . . ?
C13 C33 C44 C12 1.0(13) . . . . ?
C22 C38 C44 C33 2.9(13) . . . . ?
C32 C38 C44 C33 -179.0(8) . . . . ?
C22 C38 C44 C12 -179.1(9) . . . . ?
C32 C38 C44 C12 -1.1(13) . . . . ?
C46 C47 C48 C49 0.3(15) . . . . ?
C11 C49 C48 C47 0.6(14) . . . . ?
C25 C26 C27 C28 -0.9(14) . . . . ?
C5 C26 C27 C28 -178.5(9) . . . . ?
C25 C26 C27 C34 -178.8(9) . . . . ?
C5 C26 C27 C34 3.6(14) . . . . ?
C24 C29 C28 C27 1.6(15) . . . . ?
C30 C29 C28 C27 -178.1(9) . . . . ?
C24 C29 C28 C31 -179.4(9) . . . . ?
C30 C29 C28 C31 0.8(14) . . . . ?
C26 C27 C28 C29 -1.0(15) . . . . ?
C34 C27 C28 C29 176.9(9) . . . . ?
C26 C27 C28 C31 -180.0(9) . . . . ?
C34 C27 C28 C31 -2.0(15) . . . . ?
C7 N7 C23 C24 -34.3(13) . . . . ?
C21 N7 C23 C24 148.0(9) . . . . ?
C25 C24 C23 N7 102.7(10) . . . . ?
C29 C24 C23 N7 -76.7(11) . . . . ?
C11 C45 C46 C47 1.2(15) . . . . ?
C48 C47 C46 C45 -1.2(15) . . . . ?
C10 N2 C16 C19 29.5(13) . . . . ?
C17 N2 C16 C19 -153.5(9) . . . . ?
C37 C19 C16 N2 -108.6(9) . . . . ?
C33 C19 C16 N2 71.6(11) . . . . ?
C8 N6 C34 C27 13.1(13) . . . . ?
C35 N6 C34 C27 -169.5(8) . . . . ?
C26 C27 C34 N6 -87.5(11) . . . . ?
C28 C27 C34 N6 94.6(11) . . . . ?

_refine_diff_density_max         1.194
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.128

####################################################################### 
# 
# 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_a01
_database_code_depnum_ccdc_archive 'CCDC 1437556'
_audit_update_record             
;
2017-10-17 deposited with the CCDC.
2017-10-25 downloaded from the CCDC.
;
_audit_creation_date             2017-10-10
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5356)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H60 Cl N8 Ru, Cl, 2.0(Cl), 11.0(H2O)'
_chemical_formula_sum            'C47 H82 Cl4 N8 O11 Ru'
_chemical_formula_weight         1178.07
_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'
Cl Cl 0.1484 0.1585 '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      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                   12.568(5)
_cell_length_b                   31.904(5)
_cell_length_c                   14.478(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.956(5)
_cell_angle_gamma                90
_cell_volume                     5763(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5628
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.8
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      0.05
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.974
_exptl_transmission_factor_min   0.951
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0708
_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       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28886
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.753
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Apex II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5778
_reflns_number_total             10139
_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       ?
_computing_data_collection       'Bruker, 2000'
_computing_data_reduction        ?
_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    SHELXTL
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         10139
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      0.903
_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)+(0.0593P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1231
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40-C45 \\sim C40-C45A
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A
 with sigma of 0.02
 C45-C47 \\sim C45A-C47A
 with sigma of 0.02
 C40-C46 \\sim C40-C46A
 with sigma of 0.04
 C40-C47 \\sim C40-C47A
 with sigma of 0.04
 C46-C47 \\sim C46A-C47A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C40, C45, C46, C47
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C45A, C46A, C47A, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C47A)=
 Sof(H47D)=Sof(H47E)=Sof(H47F)=1-FVAR(1)
 Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)=
 Sof(H47B)=Sof(H47C)=FVAR(1)
5.a Riding coordinates:
 C4(H4A,H4B,H4C), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C5(H5A,H5B,H5C),
 C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C),
 C46A(H46D,H46E,H46F)
5.b Ternary CH refined with riding coordinates:
 C45(H45), C45A(H45A)
5.c Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C23(H23A,H23B), C1(H1A,H1B), C16(H16A,H16B), C32(H32A,H32B)
5.d Me refined with riding coordinates:
 C11(H11A,H11B,H11C)
5.e Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C10(H10), C9(H9), C35(H35), C21(H21), C6(H6), C20(H20),
 C36(H36), C42(H42), C41(H41), C14(H14), C39(H39), C17(H17), C15(H15), C18(H18)
5.f Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C47A(H47D,H47E,H47F)
;
_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
C8 C 0.1315(3) 0.05181(10) 0.2290(2) 0.0502(9) Uani 1 1 d . . . . .
H8 H 0.150529 0.068690 0.280719 0.060 Uiso 1 1 calc R . . . .
C29 C -0.0261(3) 0.08181(10) 0.4808(3) 0.0540(9) Uani 1 1 d . . . . .
N4 N 0.3302(3) 0.08402(9) 0.1154(2) 0.0582(8) Uani 1 1 d . . . . .
C34 C 0.0318(3) -0.00223(10) 0.3085(2) 0.0597(10) Uani 1 1 d . . . . .
H34A H 0.069067 -0.028355 0.324442 0.072 Uiso 1 1 calc R . . . .
H34B H -0.043587 -0.008536 0.291845 0.072 Uiso 1 1 calc R . . . .
C26 C 0.1363(3) 0.02436(9) 0.4542(2) 0.0478(9) Uani 1 1 d . . . . .
C25 C 0.1478(3) 0.05108(10) 0.5323(2) 0.0512(9) Uani 1 1 d . . . . .
C27 C 0.0447(3) 0.02647(10) 0.3910(2) 0.0490(9) Uani 1 1 d . . . . .
N1 N 0.3814(2) 0.23179(9) 0.5459(2) 0.0606(8) Uani 1 1 d . . . . .
C23 C 0.0716(3) 0.10451(10) 0.6321(3) 0.0623(10) Uani 1 1 d . . . . .
H23A H 0.003911 0.102698 0.657687 0.075 Uiso 1 1 calc R . . . .
H23B H 0.126526 0.092719 0.677623 0.075 Uiso 1 1 calc R . . . .
N3 N 0.4974(3) 0.07532(11) 0.1618(2) 0.0745(9) Uani 1 1 d . . . . .
C1 C 0.2185(3) 0.09433(11) 0.1164(3) 0.0611(10) Uani 1 1 d . . . . .
H1A H 0.188621 0.103604 0.054866 0.073 Uiso 1 1 calc R . . . .
H1B H 0.212515 0.117291 0.159374 0.073 Uiso 1 1 calc R . . . .
C24 C 0.0645(3) 0.07843(10) 0.5448(2) 0.0492(9) Uani 1 1 d . . . . .
C37 C 0.5716(3) 0.10348(12) 0.4686(3) 0.0590(10) Uani 1 1 d . . . . .
C7 C 0.1594(3) 0.16600(10) 0.5589(2) 0.0535(9) Uani 1 1 d . . . . .
H7 H 0.194367 0.150961 0.516522 0.064 Uiso 1 1 calc R . . . .
C28 C -0.0364(3) 0.05614(11) 0.4014(3) 0.0536(9) Uani 1 1 d . . . . .
C10 C 0.4360(3) 0.19878(11) 0.5225(3) 0.0645(11) Uani 1 1 d . . . . .
H10 H 0.408852 0.178549 0.479718 0.077 Uiso 1 1 calc R . . . .
N2 N 0.5355(3) 0.19822(10) 0.5682(2) 0.0765(10) Uani 1 1 d . . . . .
C9 C 0.4060(3) 0.08940(12) 0.1864(3) 0.0645(10) Uani 1 1 d . . . . .
H9 H 0.396539 0.101061 0.243701 0.077 Uiso 1 1 calc R . . . .
C35 C 0.0652(3) 0.00064(12) 0.1396(3) 0.0746(12) Uani 1 1 d . . . . .
H35 H 0.029432 -0.023944 0.120321 0.090 Uiso 1 1 calc R . . . .
C19 C 0.6095(3) 0.14439(12) 0.4718(3) 0.0635(10) Uani 1 1 d . . . . .
C40 C 0.2825(4) 0.28704(14) 0.3670(3) 0.0731(11) Uani 1 1 d D U . . .
C21 C 0.0591(4) 0.18101(12) 0.6680(3) 0.0807(14) Uani 1 1 d . . . . .
H21 H 0.013496 0.178629 0.713805 0.097 Uiso 1 1 calc R . . . .
C38 C 0.6002(3) 0.09895(14) 0.3102(3) 0.0648(10) Uani 1 1 d . . . . .
C22 C 0.5661(3) 0.08078(11) 0.3870(3) 0.0577(10) Uani 1 1 d . . . . .
C6 C 0.1825(6) 0.22014(13) 0.3534(3) 0.0882(16) Uani 1 1 d . . . . .
H6 H 0.180040 0.191616 0.339985 0.106 Uiso 1 1 calc R . . . .
C20 C 0.1000(4) 0.21619(12) 0.6388(3) 0.0750(13) Uani 1 1 d . . . . .
H20 H 0.087616 0.242825 0.661252 0.090 Uiso 1 1 calc R . . . .
C36 C 0.1165(4) 0.02649(12) 0.0864(3) 0.0768(13) Uani 1 1 d . . . . .
H36 H 0.123388 0.023264 0.023511 0.092 Uiso 1 1 calc R . . . .
C42 C 0.0967(4) 0.28159(18) 0.3976(3) 0.0913(15) Uani 1 1 d . . . . .
H42 H 0.036803 0.295205 0.414963 0.110 Uiso 1 1 calc R . . . .
C16 C 0.6218(4) 0.16829(14) 0.5613(3) 0.0941(15) Uani 1 1 d . . . . .
H16A H 0.624050 0.148629 0.612649 0.113 Uiso 1 1 calc R . . . .
H16B H 0.689511 0.183202 0.567291 0.113 Uiso 1 1 calc R . . . .
C41 C 0.1891(5) 0.30412(13) 0.3920(3) 0.0797(13) Uani 1 1 d . . . . .
H41 H 0.188537 0.332579 0.405821 0.096 Uiso 1 1 calc R . . . .
C4 C 0.2494(3) 0.05067(13) 0.5982(3) 0.0786(12) Uani 1 1 d . . . . .
H4A H 0.296843 0.029868 0.578286 0.118 Uiso 1 1 d R . . . .
H4B H 0.282463 0.077778 0.597386 0.118 Uiso 1 1 d R . . . .
H4C H 0.234683 0.044368 0.660256 0.118 Uiso 1 1 d R . . . .
C44 C 0.6343(3) 0.14098(15) 0.3097(3) 0.0775(12) Uani 1 1 d . . . . .
C14 C 0.3761(4) 0.06536(15) 0.0437(3) 0.0898(14) Uani 1 1 d . . . . .
H14 H 0.341159 0.058113 -0.014430 0.108 Uiso 1 1 calc R . . . .
C31 C -0.1314(3) 0.06059(14) 0.3275(3) 0.0885(14) Uani 1 1 d . . . . .
H31A H -0.122306 0.040781 0.279185 0.133 Uiso 1 1 d R . . . .
H31B H -0.195906 0.054221 0.354075 0.133 Uiso 1 1 d R . . . .
H31C H -0.136196 0.088381 0.301905 0.133 Uiso 1 1 d R . . . .
C30 C -0.1146(3) 0.11283(12) 0.4942(3) 0.0834(13) Uani 1 1 d . . . . .
H30A H -0.171860 0.111353 0.444002 0.125 Uiso 1 1 d R . . . .
H30B H -0.141800 0.106553 0.551782 0.125 Uiso 1 1 d R . . . .
H30C H -0.084530 0.140533 0.497112 0.125 Uiso 1 1 d R . . . .
C5 C 0.2261(3) -0.00536(12) 0.4392(3) 0.0761(12) Uani 1 1 d . . . . .
H5A H 0.207688 -0.021489 0.383588 0.114 Uiso 1 1 d R . . . .
H5B H 0.289338 0.010841 0.433428 0.114 Uiso 1 1 d R . . . .
H5C H 0.239288 -0.023869 0.491578 0.114 Uiso 1 1 d R . . . .
C39 C 0.2778(4) 0.24284(15) 0.3481(3) 0.0812(14) Uani 1 1 d . . . . .
H39 H 0.338229 0.229059 0.332264 0.097 Uiso 1 1 calc R . . . .
C45 C 0.3857(9) 0.3084(4) 0.3591(10) 0.099(4) Uani 0.661(13) 1 d D U P A 1
H45 H 0.442050 0.287082 0.360817 0.119 Uiso 0.661(13) 1 calc R . P A 1
C33 C 0.6391(3) 0.16322(12) 0.3928(4) 0.0739(12) Uani 1 1 d . . . . .
C32 C 0.6020(4) 0.07387(16) 0.2198(3) 0.1011(16) Uani 1 1 d . . . . .
H32A H 0.656651 0.085272 0.184986 0.121 Uiso 1 1 calc R . . . .
H32B H 0.620498 0.044945 0.234863 0.121 Uiso 1 1 calc R . . . .
C17 C 0.5446(5) 0.23255(16) 0.6246(4) 0.1135(19) Uani 1 1 d . . . . .
H17 H 0.604510 0.240384 0.665005 0.136 Uiso 1 1 calc R . . . .
C15 C 0.4791(4) 0.05970(16) 0.0731(3) 0.0948(15) Uani 1 1 d . . . . .
H15 H 0.529669 0.047391 0.039754 0.114 Uiso 1 1 calc R . . . .
C18 C 0.4504(4) 0.25293(14) 0.6108(4) 0.0977(16) Uani 1 1 d . . . . .
H18 H 0.434365 0.277556 0.640577 0.117 Uiso 1 1 calc R . . . .
C3 C 0.5203(4) 0.03700(12) 0.3814(4) 0.0973(16) Uani 1 1 d . . . . .
H3A H 0.521106 0.024656 0.321045 0.146 Uiso 1 1 d R . . . .
H3B H 0.561556 0.019976 0.427285 0.146 Uiso 1 1 d R . . . .
H3C H 0.447706 0.038746 0.395575 0.146 Uiso 1 1 d R . . . .
C2 C 0.5316(4) 0.08395(14) 0.5528(3) 0.0975(15) Uani 1 1 d . . . . .
H2A H 0.509889 0.055812 0.536210 0.146 Uiso 1 1 d R . . . .
H2B H 0.586469 0.083342 0.605040 0.146 Uiso 1 1 d R . . . .
H2C H 0.471109 0.099462 0.568900 0.146 Uiso 1 1 d R . . . .
C43 C 0.0912(5) 0.24047(19) 0.3787(4) 0.0939(15) Uani 1 1 d . . . . .
C13 C 0.6763(4) 0.20905(14) 0.3950(5) 0.144(2) Uani 1 1 d . . . . .
H13A H 0.674760 0.219535 0.456958 0.216 Uiso 1 1 d R . . . .
H13B H 0.748140 0.210545 0.379008 0.216 Uiso 1 1 d R . . . .
H13C H 0.629780 0.225665 0.352028 0.216 Uiso 1 1 d R . . . .
C11 C -0.0096(5) 0.2141(2) 0.3871(4) 0.178(3) Uani 1 1 d . . . . .
H11A H 0.003330 0.185569 0.370459 0.267 Uiso 1 1 calc R . . . .
H11B H -0.026270 0.215101 0.450044 0.267 Uiso 1 1 calc R . . . .
H11C H -0.068669 0.225111 0.346072 0.267 Uiso 1 1 calc R . . . .
C46 C 0.4160(10) 0.3386(3) 0.4336(6) 0.154(6) Uani 0.661(13) 1 d D U P A 1
H46A H 0.354006 0.354229 0.445802 0.231 Uiso 0.661(13) 1 calc GR . P A 1
H46B H 0.469085 0.357419 0.414982 0.231 Uiso 0.661(13) 1 calc GR . P A 1
H46C H 0.444957 0.323933 0.488912 0.231 Uiso 0.661(13) 1 calc GR . P A 1
C47 C 0.3827(12) 0.3330(7) 0.2665(11) 0.140(6) Uani 0.661(13) 1 d D U P A 1
H47A H 0.381246 0.313639 0.215625 0.210 Uiso 0.661(13) 1 calc GR . P A 1
H47B H 0.445255 0.350398 0.268405 0.210 Uiso 0.661(13) 1 calc GR . P A 1
H47C H 0.319639 0.350259 0.258080 0.210 Uiso 0.661(13) 1 calc GR . P A 1
C12 C 0.6653(5) 0.16028(19) 0.2185(4) 0.145(2) Uani 1 1 d . . . . .
H12A H 0.686296 0.188940 0.229637 0.217 Uiso 1 1 d R . . . .
H12B H 0.723526 0.144980 0.197407 0.217 Uiso 1 1 d R . . . .
H12C H 0.604166 0.159170 0.171877 0.217 Uiso 1 1 d R . . . .
N8 N 0.1642(2) 0.20738(8) 0.56945(19) 0.0545(8) Uani 1 1 d . . . . .
N6 N 0.0754(2) 0.01732(8) 0.22793(19) 0.0536(8) Uani 1 1 d . . . . .
N7 N 0.0965(2) 0.14879(9) 0.6183(2) 0.0587(8) Uani 1 1 d . . . . .
N5 N 0.1569(2) 0.05878(8) 0.1438(2) 0.0533(7) Uani 1 1 d . . . . .
Cl1 Cl 0.23104(10) 0.30068(3) 0.61182(7) 0.0781(3) Uani 1 1 d . . . . .
Ru1 Ru 0.22886(3) 0.25168(2) 0.48403(2) 0.05589(12) Uani 1 1 d . . . . .
Cl2 Cl 0.28698(8) 0.11744(3) 0.37152(7) 0.0687(3) Uani 1 1 d . . . . .
C45A C 0.3660(15) 0.3191(8) 0.356(3) 0.114(8) Uani 0.339(13) 1 d D U P A 2
H45A H 0.363319 0.339698 0.405554 0.137 Uiso 0.339(13) 1 calc R . P A 2
C46A C 0.343(2) 0.3416(13) 0.268(2) 0.125(11) Uani 0.339(13) 1 d D U P A 2
H46D H 0.329668 0.321855 0.218102 0.187 Uiso 0.339(13) 1 d R . P A 2
H46E H 0.280378 0.358775 0.270372 0.187 Uiso 0.339(13) 1 d R . P A 2
H46F H 0.402728 0.358965 0.258552 0.187 Uiso 0.339(13) 1 d R . P A 2
C47A C 0.4784(15) 0.3004(9) 0.368(2) 0.233(19) Uani 0.339(13) 1 d D U P A 2
H47D H 0.503834 0.298522 0.433143 0.349 Uiso 0.339(13) 1 calc GR . P A 2
H47E H 0.525697 0.317965 0.337801 0.349 Uiso 0.339(13) 1 calc GR . P A 2
H47F H 0.476526 0.272903 0.340920 0.349 Uiso 0.339(13) 1 calc GR . P A 2


_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
C8 H8 0.9300 . ?
C8 N6 1.306(4) . ?
C8 N5 1.330(4) . ?
C29 C24 1.382(5) . ?
C29 C28 1.405(5) . ?
C29 C30 1.518(5) . ?
N4 C1 1.445(4) . ?
N4 C9 1.325(5) . ?
N4 C14 1.382(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C27 1.498(4) . ?
C34 N6 1.486(4) . ?
C26 C25 1.410(5) . ?
C26 C27 1.383(5) . ?
C26 C5 1.509(5) . ?
C25 C24 1.392(5) . ?
C25 C4 1.499(5) . ?
C27 C28 1.412(5) . ?
N1 C10 1.323(4) . ?
N1 C18 1.376(5) . ?
N1 Ru1 2.113(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.507(4) . ?
C23 N7 1.466(4) . ?
N3 C9 1.322(4) . ?
N3 C32 1.472(5) . ?
N3 C15 1.370(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 N5 1.455(4) . ?
C37 C19 1.388(5) . ?
C37 C22 1.380(5) . ?
C37 C2 1.508(5) . ?
C7 H7 0.9300 . ?
C7 N8 1.330(4) . ?
C7 N7 1.353(4) . ?
C28 C31 1.510(5) . ?
C10 H10 0.9300 . ?
C10 N2 1.343(5) . ?
N2 C16 1.457(5) . ?
N2 C17 1.363(5) . ?
C9 H9 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.346(5) . ?
C35 N6 1.376(4) . ?
C19 C16 1.496(5) . ?
C19 C33 1.382(5) . ?
C40 C41 1.382(6) . ?
C40 C39 1.436(6) . ?
C40 C45 1.482(9) . ?
C40 Ru1 2.208(4) . ?
C40 C45A 1.490(14) . ?
C21 H21 0.9300 . ?
C21 C20 1.325(5) . ?
C21 N7 1.371(4) . ?
C38 C22 1.368(5) . ?
C38 C44 1.408(5) . ?
C38 C32 1.537(5) . ?
C22 C3 1.509(5) . ?
C6 H6 0.9300 . ?
C6 C39 1.410(6) . ?
C6 C43 1.405(7) . ?
C6 Ru1 2.160(4) . ?
C20 H20 0.9300 . ?
C20 N8 1.391(4) . ?
C36 H36 0.9300 . ?
C36 N5 1.381(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.376(6) . ?
C42 C43 1.340(7) . ?
C42 Ru1 2.175(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C41 H41 0.9300 . ?
C41 Ru1 2.160(4) . ?
C4 H4A 0.9597 . ?
C4 H4B 0.9603 . ?
C4 H4C 0.9600 . ?
C44 C33 1.391(6) . ?
C44 C12 1.549(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.326(6) . ?
C31 H31A 0.9598 . ?
C31 H31B 0.9604 . ?
C31 H31C 0.9600 . ?
C30 H30A 0.9602 . ?
C30 H30B 0.9602 . ?
C30 H30C 0.9599 . ?
C5 H5A 0.9599 . ?
C5 H5B 0.9606 . ?
C5 H5C 0.9597 . ?
C39 H39 0.9300 . ?
C39 Ru1 2.150(4) . ?
C45 H45 0.9800 . ?
C45 C46 1.462(18) . ?
C45 C47 1.551(12) . ?
C33 C13 1.534(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C17 H17 0.9300 . ?
C17 C18 1.344(6) . ?
C15 H15 0.9300 . ?
C18 H18 0.9300 . ?
C3 H3A 0.9601 . ?
C3 H3B 0.9598 . ?
C3 H3C 0.9603 . ?
C2 H2A 0.9604 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9596 . ?
C43 C11 1.537(7) . ?
C43 Ru1 2.193(5) . ?
C13 H13A 0.9602 . ?
C13 H13B 0.9599 . ?
C13 H13C 0.9599 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C12 H12A 0.9599 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9602 . ?
N8 Ru1 2.105(3) . ?
Cl1 Ru1 2.4199(11) . ?
C45A H45A 0.9800 . ?
C45A C46A 1.45(2) . ?
C45A C47A 1.52(2) . ?
C46A H46D 0.9600 . ?
C46A H46E 0.9600 . ?
C46A H46F 0.9600 . ?
C47A H47D 0.9600 . ?
C47A H47E 0.9600 . ?
C47A H47F 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
N6 C8 H8 125.7 . . ?
N6 C8 N5 108.7(3) . . ?
N5 C8 H8 125.7 . . ?
C24 C29 C28 119.3(3) . . ?
C24 C29 C30 121.4(3) . . ?
C28 C29 C30 119.2(4) . . ?
C9 N4 C1 124.9(3) . . ?
C9 N4 C14 108.2(4) . . ?
C14 N4 C1 126.9(4) . . ?
H34A C34 H34B 108.1 . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
N6 C34 H34A 109.5 . . ?
N6 C34 H34B 109.5 . . ?
N6 C34 C27 110.8(3) . . ?
C25 C26 C5 119.3(3) . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 C5 120.8(3) . . ?
C26 C25 C4 120.1(3) . . ?
C24 C25 C26 118.5(3) . . ?
C24 C25 C4 121.3(3) . . ?
C26 C27 C34 119.9(3) . . ?
C26 C27 C28 121.1(3) . . ?
C28 C27 C34 119.0(3) . . ?
C10 N1 C18 105.2(4) . . ?
C10 N1 Ru1 127.0(3) . . ?
C18 N1 Ru1 127.4(3) . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
N7 C23 H23A 108.7 . . ?
N7 C23 H23B 108.7 . . ?
N7 C23 C24 114.1(3) . . ?
C9 N3 C32 127.0(3) . . ?
C9 N3 C15 108.9(4) . . ?
C15 N3 C32 124.0(4) . . ?
N4 C1 H1A 109.2 . . ?
N4 C1 H1B 109.2 . . ?
N4 C1 N5 112.1(3) . . ?
H1A C1 H1B 107.9 . . ?
N5 C1 H1A 109.2 . . ?
N5 C1 H1B 109.2 . . ?
C29 C24 C25 122.2(3) . . ?
C29 C24 C23 118.7(3) . . ?
C25 C24 C23 119.0(3) . . ?
C19 C37 C2 120.5(4) . . ?
C22 C37 C19 120.2(4) . . ?
C22 C37 C2 119.2(4) . . ?
N8 C7 H7 124.7 . . ?
N8 C7 N7 110.6(3) . . ?
N7 C7 H7 124.7 . . ?
C29 C28 C27 118.8(3) . . ?
C29 C28 C31 120.7(3) . . ?
C27 C28 C31 120.4(3) . . ?
N1 C10 H10 124.3 . . ?
N1 C10 N2 111.4(3) . . ?
N2 C10 H10 124.3 . . ?
C10 N2 C16 129.1(3) . . ?
C10 N2 C17 106.9(4) . . ?
C17 N2 C16 124.0(4) . . ?
N4 C9 H9 125.9 . . ?
N3 C9 N4 108.3(3) . . ?
N3 C9 H9 125.9 . . ?
C36 C35 H35 126.3 . . ?
C36 C35 N6 107.3(3) . . ?
N6 C35 H35 126.3 . . ?
C37 C19 C16 120.5(4) . . ?
C33 C19 C37 120.5(4) . . ?
C33 C19 C16 119.1(4) . . ?
C41 C40 C39 114.8(4) . . ?
C41 C40 C45 128.2(7) . . ?
C41 C40 Ru1 69.7(2) . . ?
C41 C40 C45A 113.0(12) . . ?
C39 C40 C45 116.9(7) . . ?
C39 C40 Ru1 68.6(2) . . ?
C39 C40 C45A 131.8(13) . . ?
C45 C40 Ru1 130.2(6) . . ?
C45A C40 Ru1 136.1(15) . . ?
C20 C21 H21 126.4 . . ?
C20 C21 N7 107.2(3) . . ?
N7 C21 H21 126.4 . . ?
C22 C38 C44 122.2(4) . . ?
C22 C38 C32 120.7(4) . . ?
C44 C38 C32 117.2(4) . . ?
C37 C22 C3 120.7(4) . . ?
C38 C22 C37 119.0(3) . . ?
C38 C22 C3 120.3(4) . . ?
C39 C6 H6 119.9 . . ?
C39 C6 Ru1 70.5(2) . . ?
C43 C6 H6 119.9 . . ?
C43 C6 C39 120.2(4) . . ?
C43 C6 Ru1 72.4(3) . . ?
Ru1 C6 H6 129.6 . . ?
C21 C20 H20 125.0 . . ?
C21 C20 N8 110.0(3) . . ?
N8 C20 H20 125.0 . . ?
C35 C36 H36 126.9 . . ?
C35 C36 N5 106.2(3) . . ?
N5 C36 H36 126.9 . . ?
C41 C42 H42 119.2 . . ?
C41 C42 Ru1 70.9(3) . . ?
C43 C42 H42 119.2 . . ?
C43 C42 C41 121.5(5) . . ?
C43 C42 Ru1 72.9(3) . . ?
Ru1 C42 H42 129.5 . . ?
N2 C16 C19 113.2(3) . . ?
N2 C16 H16A 108.9 . . ?
N2 C16 H16B 108.9 . . ?
C19 C16 H16A 108.9 . . ?
C19 C16 H16B 108.9 . . ?
H16A C16 H16B 107.8 . . ?
C40 C41 H41 118.0 . . ?
C40 C41 Ru1 73.4(2) . . ?
C42 C41 C40 124.0(4) . . ?
C42 C41 H41 118.0 . . ?
C42 C41 Ru1 72.1(2) . . ?
Ru1 C41 H41 129.1 . . ?
C25 C4 H4A 109.1 . . ?
C25 C4 H4B 108.7 . . ?
C25 C4 H4C 110.6 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.4 . . ?
C38 C44 C12 119.4(5) . . ?
C33 C44 C38 117.6(4) . . ?
C33 C44 C12 123.0(5) . . ?
N4 C14 H14 126.4 . . ?
C15 C14 N4 107.3(4) . . ?
C15 C14 H14 126.4 . . ?
C28 C31 H31A 107.5 . . ?
C28 C31 H31B 109.3 . . ?
C28 C31 H31C 111.6 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C30 H30A 111.4 . . ?
C29 C30 H30B 108.6 . . ?
C29 C30 H30C 108.4 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C5 H5A 110.5 . . ?
C26 C5 H5B 108.4 . . ?
C26 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C40 C39 H39 119.7 . . ?
C40 C39 Ru1 72.9(2) . . ?
C6 C39 C40 120.7(4) . . ?
C6 C39 H39 119.7 . . ?
C6 C39 Ru1 71.3(2) . . ?
Ru1 C39 H39 128.4 . . ?
C40 C45 H45 108.4 . . ?
C40 C45 C47 111.7(10) . . ?
C46 C45 C40 113.5(10) . . ?
C46 C45 H45 108.4 . . ?
C46 C45 C47 106.3(12) . . ?
C47 C45 H45 108.4 . . ?
C19 C33 C44 120.4(4) . . ?
C19 C33 C13 120.6(5) . . ?
C44 C33 C13 119.0(5) . . ?
N3 C32 C38 111.4(3) . . ?
N3 C32 H32A 109.3 . . ?
N3 C32 H32B 109.3 . . ?
C38 C32 H32A 109.3 . . ?
C38 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
N2 C17 H17 126.5 . . ?
C18 C17 N2 107.0(4) . . ?
C18 C17 H17 126.5 . . ?
N3 C15 H15 126.3 . . ?
C14 C15 N3 107.3(4) . . ?
C14 C15 H15 126.3 . . ?
N1 C18 H18 125.2 . . ?
C17 C18 N1 109.6(4) . . ?
C17 C18 H18 125.2 . . ?
C22 C3 H3A 112.5 . . ?
C22 C3 H3B 108.4 . . ?
C22 C3 H3C 107.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C37 C2 H2A 107.3 . . ?
C37 C2 H2B 111.6 . . ?
C37 C2 H2C 109.6 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.4 . . ?
H2B C2 H2C 109.5 . . ?
C6 C43 C11 118.3(6) . . ?
C6 C43 Ru1 69.9(3) . . ?
C42 C43 C6 118.7(5) . . ?
C42 C43 C11 122.9(6) . . ?
C42 C43 Ru1 71.4(3) . . ?
C11 C43 Ru1 128.5(3) . . ?
C33 C13 H13A 108.1 . . ?
C33 C13 H13B 109.6 . . ?
C33 C13 H13C 110.7 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C43 C11 H11A 109.5 . . ?
C43 C11 H11B 109.5 . . ?
C43 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C12 H12A 109.2 . . ?
C44 C12 H12B 110.5 . . ?
C44 C12 H12C 108.8 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 N8 C20 105.1(3) . . ?
C7 N8 Ru1 127.9(2) . . ?
C20 N8 Ru1 126.0(2) . . ?
C8 N6 C34 126.5(3) . . ?
C8 N6 C35 109.0(3) . . ?
C35 N6 C34 124.4(3) . . ?
C7 N7 C23 129.0(3) . . ?
C7 N7 C21 107.1(3) . . ?
C21 N7 C23 123.9(3) . . ?
C8 N5 C1 125.4(3) . . ?
C8 N5 C36 108.8(3) . . ?
C36 N5 C1 125.9(3) . . ?
N1 Ru1 C40 97.65(15) . . ?
N1 Ru1 C6 111.49(19) . . ?
N1 Ru1 C42 165.02(17) . . ?
N1 Ru1 C41 128.67(18) . . ?
N1 Ru1 C39 90.19(15) . . ?
N1 Ru1 C43 147.7(2) . . ?
N1 Ru1 Cl1 86.79(8) . . ?
C40 Ru1 Cl1 106.27(12) . . ?
C6 Ru1 C40 68.97(18) . . ?
C6 Ru1 C42 66.1(2) . . ?
C6 Ru1 C43 37.67(18) . . ?
C6 Ru1 Cl1 161.38(16) . . ?
C42 Ru1 C40 67.50(18) . . ?
C42 Ru1 C43 35.74(18) . . ?
C42 Ru1 Cl1 95.36(15) . . ?
C41 Ru1 C40 36.88(16) . . ?
C41 Ru1 C6 78.62(16) . . ?
C41 Ru1 C42 37.01(17) . . ?
C41 Ru1 C43 65.98(18) . . ?
C41 Ru1 Cl1 87.22(12) . . ?
C39 Ru1 C40 38.46(15) . . ?
C39 Ru1 C6 38.18(17) . . ?
C39 Ru1 C42 79.30(17) . . ?
C39 Ru1 C41 66.89(16) . . ?
C39 Ru1 C43 68.4(2) . . ?
C39 Ru1 Cl1 143.75(15) . . ?
C43 Ru1 C40 80.71(17) . . ?
C43 Ru1 Cl1 124.88(19) . . ?
N8 Ru1 N1 86.79(12) . . ?
N8 Ru1 C40 165.81(14) . . ?
N8 Ru1 C6 96.86(16) . . ?
N8 Ru1 C42 108.09(18) . . ?
N8 Ru1 C41 143.68(18) . . ?
N8 Ru1 C39 128.55(16) . . ?
N8 Ru1 C43 88.33(15) . . ?
N8 Ru1 Cl1 87.37(8) . . ?
C40 C45A H45A 106.9 . . ?
C40 C45A C47A 111.9(17) . . ?
C46A C45A C40 111(2) . . ?
C46A C45A H45A 106.9 . . ?
C46A C45A C47A 112(2) . . ?
C47A C45A H45A 106.9 . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A H46E 109.5 . . ?
C45A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C45A C47A H47D 109.5 . . ?
C45A C47A H47E 109.5 . . ?
C45A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 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
N4 C1 N5 C8 97.3(4) . . . . ?
N4 C1 N5 C36 -81.7(4) . . . . ?
N4 C14 C15 N3 -0.9(6) . . . . ?
C34 C27 C28 C29 177.4(3) . . . . ?
C34 C27 C28 C31 -3.6(5) . . . . ?
C26 C25 C24 C29 -3.6(5) . . . . ?
C26 C25 C24 C23 174.8(3) . . . . ?
C26 C27 C28 C29 -4.3(5) . . . . ?
C26 C27 C28 C31 174.7(3) . . . . ?
C25 C26 C27 C34 -179.3(3) . . . . ?
C25 C26 C27 C28 2.4(5) . . . . ?
C27 C34 N6 C8 9.3(5) . . . . ?
C27 C34 N6 C35 -172.8(4) . . . . ?
C27 C26 C25 C24 1.5(5) . . . . ?
C27 C26 C25 C4 -176.6(3) . . . . ?
N1 C10 N2 C16 -178.4(4) . . . . ?
N1 C10 N2 C17 0.6(5) . . . . ?
C1 N4 C9 N3 177.9(3) . . . . ?
C1 N4 C14 C15 -177.0(4) . . . . ?
C24 C29 C28 C27 2.3(5) . . . . ?
C24 C29 C28 C31 -176.7(3) . . . . ?
C24 C23 N7 C7 -34.3(5) . . . . ?
C24 C23 N7 C21 147.3(4) . . . . ?
C37 C19 C16 N2 -102.0(5) . . . . ?
C37 C19 C33 C44 -1.9(6) . . . . ?
C37 C19 C33 C13 177.3(4) . . . . ?
C28 C29 C24 C25 1.7(5) . . . . ?
C28 C29 C24 C23 -176.8(3) . . . . ?
C10 N1 C18 C17 0.4(6) . . . . ?
C10 N2 C16 C19 21.9(7) . . . . ?
C10 N2 C17 C18 -0.3(6) . . . . ?
N2 C17 C18 N1 0.0(7) . . . . ?
C9 N4 C1 N5 -92.3(4) . . . . ?
C9 N4 C14 C15 0.2(5) . . . . ?
C9 N3 C32 C38 -11.2(7) . . . . ?
C9 N3 C15 C14 1.4(6) . . . . ?
C35 C36 N5 C8 0.9(5) . . . . ?
C35 C36 N5 C1 -179.9(3) . . . . ?
C19 C37 C22 C38 1.2(5) . . . . ?
C19 C37 C22 C3 -177.1(3) . . . . ?
C21 C20 N8 C7 0.2(5) . . . . ?
C21 C20 N8 Ru1 169.7(3) . . . . ?
C38 C44 C33 C19 -1.0(6) . . . . ?
C38 C44 C33 C13 179.8(4) . . . . ?
C22 C37 C19 C16 -176.4(3) . . . . ?
C22 C37 C19 C33 1.9(6) . . . . ?
C22 C38 C44 C33 4.1(6) . . . . ?
C22 C38 C44 C12 -176.3(4) . . . . ?
C22 C38 C32 N3 86.0(5) . . . . ?
C20 C21 N7 C23 178.2(4) . . . . ?
C20 C21 N7 C7 -0.5(5) . . . . ?
C36 C35 N6 C8 -0.5(5) . . . . ?
C36 C35 N6 C34 -178.7(4) . . . . ?
C16 N2 C17 C18 178.7(5) . . . . ?
C16 C19 C33 C44 176.3(4) . . . . ?
C16 C19 C33 C13 -4.4(6) . . . . ?
C41 C40 C39 C6 1.4(6) . . . . ?
C41 C40 C39 Ru1 -53.7(3) . . . . ?
C41 C40 C45 C46 40.9(14) . . . . ?
C41 C40 C45 C47 -79.3(14) . . . . ?
C41 C40 C45A C46A -77(3) . . . . ?
C41 C40 C45A C47A 156(2) . . . . ?
C41 C42 C43 C6 0.5(7) . . . . ?
C41 C42 C43 C11 178.1(4) . . . . ?
C41 C42 C43 Ru1 53.8(4) . . . . ?
C4 C25 C24 C29 174.5(3) . . . . ?
C4 C25 C24 C23 -7.1(5) . . . . ?
C44 C38 C22 C37 -4.2(6) . . . . ?
C44 C38 C22 C3 174.1(4) . . . . ?
C44 C38 C32 N3 -93.6(5) . . . . ?
C14 N4 C1 N5 84.4(4) . . . . ?
C14 N4 C9 N3 0.7(4) . . . . ?
C30 C29 C24 C25 -178.0(3) . . . . ?
C30 C29 C24 C23 3.5(5) . . . . ?
C30 C29 C28 C27 -178.0(3) . . . . ?
C30 C29 C28 C31 3.0(5) . . . . ?
C5 C26 C25 C24 179.7(3) . . . . ?
C5 C26 C25 C4 1.6(5) . . . . ?
C5 C26 C27 C34 2.5(5) . . . . ?
C5 C26 C27 C28 -175.7(3) . . . . ?
C39 C40 C41 C42 -0.9(6) . . . . ?
C39 C40 C41 Ru1 53.1(3) . . . . ?
C39 C40 C45 C46 -138.0(10) . . . . ?
C39 C40 C45 C47 101.8(12) . . . . ?
C39 C40 C45A C46A 96(2) . . . . ?
C39 C40 C45A C47A -31(4) . . . . ?
C39 C6 C43 C42 0.0(7) . . . . ?
C39 C6 C43 C11 -177.7(4) . . . . ?
C39 C6 C43 Ru1 -53.9(4) . . . . ?
C45 C40 C41 C42 -179.9(8) . . . . ?
C45 C40 C41 Ru1 -125.8(8) . . . . ?
C45 C40 C39 C6 -179.5(7) . . . . ?
C45 C40 C39 Ru1 125.4(7) . . . . ?
C33 C19 C16 N2 79.8(5) . . . . ?
C32 N3 C9 N4 -178.0(4) . . . . ?
C32 N3 C15 C14 178.2(4) . . . . ?
C32 C38 C22 C37 176.1(3) . . . . ?
C32 C38 C22 C3 -5.5(5) . . . . ?
C32 C38 C44 C33 -176.2(4) . . . . ?
C32 C38 C44 C12 3.3(6) . . . . ?
C17 N2 C16 C19 -157.0(5) . . . . ?
C15 N3 C9 N4 -1.3(5) . . . . ?
C15 N3 C32 C38 172.5(4) . . . . ?
C18 N1 C10 N2 -0.6(5) . . . . ?
C2 C37 C19 C16 6.3(5) . . . . ?
C2 C37 C19 C33 -175.5(4) . . . . ?
C2 C37 C22 C38 178.5(4) . . . . ?
C2 C37 C22 C3 0.2(5) . . . . ?
C43 C6 C39 C40 -1.0(6) . . . . ?
C43 C6 C39 Ru1 54.8(4) . . . . ?
C43 C42 C41 C40 0.0(7) . . . . ?
C43 C42 C41 Ru1 -54.7(4) . . . . ?
C12 C44 C33 C19 179.4(4) . . . . ?
C12 C44 C33 C13 0.2(6) . . . . ?
N8 C7 N7 C23 -178.0(3) . . . . ?
N8 C7 N7 C21 0.6(4) . . . . ?
N6 C8 N5 C1 179.6(3) . . . . ?
N6 C8 N5 C36 -1.3(4) . . . . ?
N6 C34 C27 C26 -90.4(4) . . . . ?
N6 C34 C27 C28 87.9(4) . . . . ?
N6 C35 C36 N5 -0.3(5) . . . . ?
N7 C23 C24 C29 -76.1(4) . . . . ?
N7 C23 C24 C25 105.4(4) . . . . ?
N7 C7 N8 C20 -0.5(4) . . . . ?
N7 C7 N8 Ru1 -169.7(2) . . . . ?
N7 C21 C20 N8 0.2(5) . . . . ?
N5 C8 N6 C34 179.3(3) . . . . ?
N5 C8 N6 C35 1.1(4) . . . . ?
Ru1 N1 C10 N2 172.3(3) . . . . ?
Ru1 N1 C18 C17 -172.5(4) . . . . ?
Ru1 C40 C41 C42 -54.0(4) . . . . ?
Ru1 C40 C39 C6 55.1(3) . . . . ?
Ru1 C40 C45 C46 -54.1(15) . . . . ?
Ru1 C40 C45 C47 -174.3(10) . . . . ?
Ru1 C40 C45A C46A -161(2) . . . . ?
Ru1 C40 C45A C47A 72(3) . . . . ?
Ru1 C6 C39 C40 -55.9(3) . . . . ?
Ru1 C6 C43 C42 54.0(4) . . . . ?
Ru1 C6 C43 C11 -123.8(4) . . . . ?
Ru1 C42 C41 C40 54.6(4) . . . . ?
Ru1 C42 C43 C6 -53.2(4) . . . . ?
Ru1 C42 C43 C11 124.4(5) . . . . ?
C45A C40 C41 C42 173.3(16) . . . . ?
C45A C40 C41 Ru1 -132.7(16) . . . . ?
C45A C40 C39 C6 -171.4(19) . . . . ?
C45A C40 C39 Ru1 133.5(19) . . . . ?

_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 -0.620 -0.251 -0.482 1843.6 572.1 2Cl,11H2O

_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_a03
_database_code_depnum_ccdc_archive 'CCDC 1436924'
_audit_update_record             
;
2017-10-19 deposited with the CCDC.
2017-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C47 H57 Cl N8 Ru), 3(C H2 Cl2), 0.25I, 9.75(Cl), (H2 O) '
_chemical_formula_sum            'C50 H65 Cl9.75 I0.25 N8 O Ru'
_chemical_formula_weight         1272.53

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'
I I -0.4742 1.8119 '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                   12.694(5)
_cell_length_b                   31.347(12)
_cell_length_c                   14.646(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.607(5)
_cell_angle_gamma                90
_cell_volume                     5762(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      25.0

_exptl_crystal_description       neddle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             2608
_exptl_transmission_factor_min   0.927
_exptl_transmission_factor_max   0.956
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.902
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37142
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.549
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             10036
_reflns_number_gt                8916
_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       'Bruker, 2000'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.0545P)²+124.8596P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10036
_refine_ls_number_parameters     641
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.1138
_refine_ls_wR_factor_ref         0.2743
_refine_ls_wR_factor_gt          0.2698
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.190
_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 0.76306(6) 0.75504(2) 0.50205(6) 0.0260(2) Uani 1 1 d . . . . .
Cl2 Cl 0.79695(18) 0.61829(7) 0.38137(15) 0.0238(5) Uani 1 1 d . . . . .
Cl3 Cl -0.3910(3) 0.59378(9) -0.1058(2) 0.0503(8) Uani 1 1 d . . . . .
Cl1 Cl 0.7714(2) 0.80357(7) 0.63165(19) 0.0379(6) Uani 1 1 d . . . . .
Cl6 Cl 0.0453(2) 0.45073(9) 0.17629(18) 0.0378(6) Uani 1 1 d . . . . .
Cl7 Cl -0.1582(2) 0.47901(9) 0.22535(19) 0.0398(6) Uani 1 1 d . . . . .
Cl0A Cl 0.6706(3) 0.39040(12) 0.2615(2) 0.0604(9) Uani 1 1 d . . . . .
Cl9 Cl 0.5000(3) 0.65161(15) 0.2306(4) 0.0841(14) Uani 1 1 d . . . . .
Cl5 Cl 0.7213(10) 0.3203(3) 0.1515(7) 0.206(5) Uani 1 1 d . . . . .
C7 C 0.6934(7) 0.6665(3) 0.5726(6) 0.0222(19) Uani 1 1 d . . . . .
H7 H 0.7232 0.6515 0.5281 0.027 Uiso 1 1 calc R U . . .
C9 C 0.9053(7) 0.5857(3) 0.1959(6) 0.0201(18) Uani 1 1 d . . . . .
H9 H 0.8993 0.5967 0.2538 0.024 Uiso 1 1 calc R U . . .
C35 C 0.5579(8) 0.4979(3) 0.1480(6) 0.0242(19) Uani 1 1 d . . . . .
H35 H 0.5208 0.4732 0.1285 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6291(7) 0.5507(3) 0.2373(6) 0.0180(17) Uani 1 1 d . . . . .
H8 H 0.6488 0.5684 0.2880 0.022 Uiso 1 1 calc R U . . .
C34 C 0.5224(7) 0.4981(3) 0.3152(6) 0.0200(18) Uani 1 1 d . . . . .
H34A H 0.5500 0.4696 0.3299 0.024 Uiso 1 1 calc R U . . .
H34B H 0.4459 0.4959 0.2974 0.024 Uiso 1 1 calc R U . . .
N2 N 1.0732(7) 0.7030(3) 0.5705(6) 0.034(2) Uani 1 1 d . . . . .
C27 C 0.5465(7) 0.5263(3) 0.3997(6) 0.0167(17) Uani 1 1 d . . . . .
C38 C 1.1080(7) 0.5964(3) 0.3147(7) 0.0232(19) Uani 1 1 d . . . . .
C29 C 0.4958(7) 0.5835(3) 0.4941(7) 0.0229(19) Uani 1 1 d . . . . .
C25 C 0.6661(7) 0.5483(3) 0.5363(6) 0.0194(18) Uani 1 1 d . . . . .
C24 C 0.5914(7) 0.5784(3) 0.5556(6) 0.0206(18) Uani 1 1 d . . . . .
C22 C 1.0728(7) 0.5814(3) 0.3940(6) 0.0195(18) Uani 1 1 d . . . . .
C26 C 0.6445(7) 0.5212(3) 0.4599(6) 0.0185(18) Uani 1 1 d . . . . .
C6 C 0.6978(8) 0.7238(3) 0.3736(7) 0.030(2) Uani 1 1 d . . . . .
H6 H 0.6851 0.6951 0.3605 0.036 Uiso 1 1 calc R U . . .
C36 C 0.6097(8) 0.5239(3) 0.0965(6) 0.0244(19) Uani 1 1 d . . . . .
H36 H 0.6147 0.5207 0.0341 0.029 Uiso 1 1 calc R U . . .
C1 C 0.7156(7) 0.5930(3) 0.1267(6) 0.0202(18) Uani 1 1 d . . . . .
H1A H 0.6839 0.6028 0.0659 0.024 Uiso 1 1 calc R U . . .
H1B H 0.7125 0.6162 0.1699 0.024 Uiso 1 1 calc R U . . .
C10 C 0.9722(8) 0.7022(3) 0.5332(7) 0.027(2) Uani 1 1 d . . . . .
H10 H 0.9419 0.6810 0.4933 0.032 Uiso 1 1 calc R U . . .
C14 C 0.8660(8) 0.5628(3) 0.0520(6) 0.028(2) Uani 1 1 d . . . . .
H14 H 0.8282 0.5555 -0.0052 0.033 Uiso 1 1 calc R U . . .
C33 C 1.1618(7) 0.6639(3) 0.3885(8) 0.029(2) Uani 1 1 d . . . . .
C40 C 0.8198(9) 0.7864(3) 0.3840(7) 0.032(2) Uani 1 1 d . . . . .
C30 C 0.4136(8) 0.6180(3) 0.5086(6) 0.034(2) Uani 1 1 d . . . . .
H30A H 0.4396 0.6337 0.5637 0.050 Uiso 1 1 d R U . . .
H30B H 0.3476 0.6044 0.5156 0.050 Uiso 1 1 d DR U . . .
H30C H 0.4023 0.6372 0.4569 0.050 Uiso 1 1 d DR U . . .
C15 C 0.9737(8) 0.5570(3) 0.0810(7) 0.029(2) Uani 1 1 d . . . . .
H15 H 1.0230 0.5456 0.0468 0.035 Uiso 1 1 calc R U . . .
C41 C 0.7380(10) 0.8100(3) 0.4100(7) 0.039(3) Uani 1 1 d . . . . .
H41 H 0.7486 0.8390 0.4216 0.047 Uiso 1 1 calc R U . . .
C31 C 0.3728(8) 0.5645(3) 0.3484(6) 0.033(2) Uani 1 1 d . . . . .
H31A H 0.3322 0.5875 0.3690 0.050 Uiso 1 1 d DR U . . .
H31B H 0.3911 0.5714 0.2888 0.050 Uiso 1 1 d R U . . .
H31C H 0.3311 0.5389 0.3440 0.050 Uiso 1 1 d R U . . .
C2 C 1.0427(9) 0.5918(4) 0.5584(7) 0.035(2) Uani 1 1 d . U . . .
H2A H 1.0128 0.5638 0.5470 0.052 Uiso 1 1 calc R U . . .
H2B H 1.0993 0.5906 0.6098 0.052 Uiso 1 1 calc R U . . .
H2C H 0.9885 0.6110 0.5722 0.052 Uiso 1 1 calc R U . . .
C37 C 1.0861(7) 0.6071(3) 0.4741(7) 0.025(2) Uani 1 1 d . . . . .
C20 C 0.6470(10) 0.7173(3) 0.6574(8) 0.042(3) Uani 1 1 d . . . . .
H20 H 0.6387 0.7442 0.6819 0.050 Uiso 1 1 calc R U . . .
C45 C 0.9242(10) 0.8045(4) 0.3698(8) 0.040(3) Uani 1 1 d . . . . .
H45 H 0.9762 0.7811 0.3770 0.048 Uiso 1 1 calc R U . . .
C21 C 0.6070(11) 0.6809(4) 0.6871(8) 0.045(3) Uani 1 1 d . . . . .
H21 H 0.5673 0.6780 0.7352 0.053 Uiso 1 1 calc R U . . .
C43 C 0.6166(8) 0.7490(4) 0.4027(8) 0.039(3) Uani 1 1 d . . . . .
C18 C 0.9924(10) 0.7578(3) 0.6196(9) 0.044(3) Uani 1 1 d . . . . .
H18 H 0.9778 0.7827 0.6501 0.053 Uiso 1 1 calc R U . . .
C42 C 0.6368(10) 0.7917(4) 0.4196(9) 0.046(3) Uani 1 1 d . . . . .
H42 H 0.5839 0.8088 0.4377 0.055 Uiso 1 1 calc R U . . .
C50 C -0.0906(10) 0.4389(4) 0.1738(8) 0.042(3) Uani 1 1 d . . . . .
H50A H -0.1238 0.4352 0.1101 0.050 Uiso 1 1 calc R U . . .
H50B H -0.0973 0.4121 0.2058 0.050 Uiso 1 1 calc R U . . .
C13 C 1.2050(9) 0.7089(3) 0.3826(9) 0.049(3) Uani 1 1 d . . . . .
H13A H 1.2105 0.7222 0.4423 0.073 Uiso 1 1 d R U . . .
H13B H 1.2742 0.7079 0.3637 0.073 Uiso 1 1 d DR U . . .
H13C H 1.1577 0.7252 0.3386 0.073 Uiso 1 1 d DR U . . .
C16 C 1.1600(9) 0.6729(4) 0.5587(8) 0.040(3) Uani 1 1 d . . . . .
H16A H 1.1713 0.6536 0.6111 0.048 Uiso 1 1 calc R U . . .
H16B H 1.2254 0.6887 0.5575 0.048 Uiso 1 1 calc R U . . .
C47 C 0.9201(12) 0.8220(5) 0.2725(9) 0.061(4) Uani 1 1 d . . . . .
H47A H 0.9885 0.8335 0.2653 0.092 Uiso 1 1 calc R U . . .
H47B H 0.9017 0.7995 0.2286 0.092 Uiso 1 1 calc R U . . .
H47C H 0.8673 0.8442 0.2623 0.092 Uiso 1 1 calc R U . . .
C17 C 1.0873(10) 0.7388(4) 0.6279(10) 0.052(3) Uani 1 1 d . . . . .
H17 H 1.1499 0.7476 0.6644 0.062 Uiso 1 1 calc R U . . .
C49 C 0.6581(12) 0.3685(5) 0.1600(14) 0.077(5) Uani 1 1 d . . . . .
H49A H 0.6846 0.3884 0.1182 0.092 Uiso 1 1 calc R U . . .
H49B H 0.5827 0.3644 0.1385 0.092 Uiso 1 1 calc R U . . .
C11 C 0.5112(10) 0.7282(6) 0.4174(11) 0.067(4) Uani 1 1 d . . . . .
H11A H 0.5125 0.6985 0.4018 0.101 Uiso 1 1 calc R U . . .
H11B H 0.5017 0.7311 0.4809 0.101 Uiso 1 1 calc R U . . .
H11C H 0.4533 0.7419 0.3786 0.101 Uiso 1 1 calc R U . . .
C46 C 0.9647(16) 0.8390(5) 0.4421(9) 0.079(6) Uani 1 1 d . . . . .
H46A H 1.0321 0.8497 0.4302 0.118 Uiso 1 1 calc R U . . .
H46B H 0.9142 0.8619 0.4382 0.118 Uiso 1 1 calc R U . . .
H46C H 0.9728 0.8267 0.5029 0.118 Uiso 1 1 calc R U . . .
C3 C 1.0154(8) 0.5391(3) 0.3975(7) 0.028(2) Uani 1 1 d . . . . .
C28 C 0.4742(7) 0.5581(3) 0.4146(6) 0.0227(19) Uani 1 1 d . . . . .
C23 C 0.6089(8) 0.6032(3) 0.6442(7) 0.026(2) Uani 1 1 d . . . . .
H23A H 0.5447 0.6018 0.6726 0.031 Uiso 1 1 calc R U . . .
H23B H 0.6658 0.5899 0.6861 0.031 Uiso 1 1 calc R U . . .
C39 C 0.7981(8) 0.7416(3) 0.3639(6) 0.026(2) Uani 1 1 d . . . . .
H39 H 0.8504 0.7245 0.3446 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7275(7) 0.4895(3) 0.4402(7) 0.0244(19) Uani 1 1 d . . . . .
H5A H 0.7007 0.4734 0.3859 0.037 Uiso 1 1 calc R U . . .
H5B H 0.7910 0.5044 0.4304 0.037 Uiso 1 1 calc R U . . .
H5C H 0.7438 0.4705 0.4917 0.037 Uiso 1 1 calc R U . . .
C32 C 1.0987(7) 0.5680(3) 0.2287(7) 0.026(2) Uani 1 1 d . . . . .
H32A H 1.1539 0.5759 0.1927 0.031 Uiso 1 1 calc R U . . .
H32B H 1.1106 0.5386 0.2479 0.031 Uiso 1 1 calc R U . . .
C19 C 1.1349(7) 0.6474(3) 0.4717(7) 0.027(2) Uani 1 1 d . . . . .
C12 C 1.1805(9) 0.6539(4) 0.2202(7) 0.041(3) Uani 1 1 d . . . . .
H12A H 1.2046 0.6829 0.2281 0.061 Uiso 1 1 d DR U . . .
H12B H 1.2374 0.6363 0.2052 0.061 Uiso 1 1 d R U . . .
H12C H 1.1213 0.6525 0.1711 0.061 Uiso 1 1 d R U . . .
C44 C 1.1468(7) 0.6381(3) 0.3080(7) 0.029(2) Uani 1 1 d . . . . .
Cl8 Cl 0.3885(6) 0.7231(3) 0.1337(6) 0.151(3) Uani 1 1 d . U . . .
N6 N 0.5710(6) 0.5156(2) 0.2368(5) 0.0170(15) Uani 1 1 d . . . . .
N8 N 0.7023(6) 0.7087(2) 0.5852(6) 0.0248(17) Uani 1 1 d . . . . .
N1 N 0.9189(7) 0.7352(2) 0.5591(6) 0.0264(17) Uani 1 1 d . . . . .
N5 N 0.6542(6) 0.5565(2) 0.1540(5) 0.0174(15) Uani 1 1 d . . . . .
N4 N 0.8254(6) 0.5816(2) 0.1250(5) 0.0218(16) Uani 1 1 d . . . . .
N7 N 0.6365(6) 0.6490(2) 0.6319(5) 0.0247(17) Uani 1 1 d . . . . .
N3 N 0.9934(6) 0.5715(2) 0.1696(5) 0.0216(16) Uani 1 1 d . . . . .
O1W O -0.2764(8) 0.5169(4) -0.1831(7) 0.080(3) Uani 1 1 d D . . . .
H1WA H -0.2956 0.5397 -0.1602 0.120 Uiso 1 1 d DR U . . .
H1WB H -0.2649 0.4972 -0.1450 0.120 Uiso 1 1 d DR U . . .
I1 I -0.2932(3) 0.42981(11) -0.0501(2) 0.0227(7) Uani 0.25 1 d . . P A 1
Cl4 Cl -0.2619(5) 0.4378(2) -0.0405(5) 0.053(2) Uani 0.75 1 d . U P B 2
C4 C 0.7748(8) 0.5452(3) 0.5982(7) 0.028(2) Uani 1 1 d . . . . .
H4A H 0.8163 0.5231 0.5755 0.042 Uiso 1 1 calc R U . . .
H4B H 0.8116 0.5719 0.5976 0.042 Uiso 1 1 calc R U . . .
H4C H 0.7643 0.5386 0.6602 0.042 Uiso 1 1 calc R U . . .
C48 C 0.457(2) 0.6745(9) 0.121(2) 0.134(9) Uani 1 1 d . U . . .
H48A H 0.4101 0.6548 0.0837 0.161 Uiso 1 1 calc R U . . .
H48B H 0.5180 0.6799 0.0903 0.161 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 N8 2.114(8) . ?
Ru1 N1 2.121(8) . ?
Ru1 C6 2.173(10) . ?
Ru1 C39 2.176(9) . ?
Ru1 C42 2.182(11) . ?
Ru1 C41 2.183(10) . ?
Ru1 C43 2.191(11) . ?
Ru1 C40 2.201(10) . ?
Ru1 Cl1 2.422(3) . ?
Cl6 C50 1.760(13) . ?
Cl7 C50 1.756(11) . ?
Cl0A C49 1.624(19) . ?
Cl9 C48 1.77(3) . ?
Cl5 C49 1.721(17) . ?
C7 N7 1.329(12) . ?
C7 N8 1.337(12) . ?
C7 H7 0.9300 . ?
C9 N3 1.314(12) . ?
C9 N4 1.345(12) . ?
C9 H9 0.9300 . ?
C35 C36 1.347(13) . ?
C35 N6 1.400(12) . ?
C35 H35 0.9300 . ?
C8 N5 1.319(11) . ?
C8 N6 1.324(11) . ?
C8 H8 0.9300 . ?
C34 N6 1.488(11) . ?
C34 C27 1.515(12) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
N2 C10 1.317(13) . ?
N2 C17 1.398(13) . ?
N2 C16 1.481(13) . ?
C27 C28 1.394(13) . ?
C27 C26 1.422(12) . ?
C38 C22 1.388(13) . ?
C38 C44 1.406(13) . ?
C38 C32 1.532(14) . ?
C29 C28 1.404(13) . ?
C29 C24 1.407(13) . ?
C29 C30 1.540(13) . ?
C25 C24 1.394(13) . ?
C25 C26 1.400(13) . ?
C25 C4 1.537(12) . ?
C24 C23 1.501(13) . ?
C22 C37 1.413(13) . ?
C22 C3 1.516(12) . ?
C26 C5 1.507(12) . ?
C6 C43 1.415(16) . ?
C6 C39 1.416(14) . ?
C6 H6 0.9300 . ?
C36 N5 1.389(11) . ?
C36 H36 0.9300 . ?
C1 N4 1.442(12) . ?
C1 N5 1.474(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C10 N1 1.323(12) . ?
C10 H10 0.9300 . ?
C14 C15 1.381(14) . ?
C14 N4 1.387(12) . ?
C14 H14 0.9300 . ?
C33 C19 1.411(15) . ?
C33 C44 1.419(15) . ?
C33 C13 1.521(14) . ?
C40 C41 1.376(16) . ?
C40 C39 1.452(13) . ?
C40 C45 1.485(16) . ?
C30 H30A 0.9601 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C15 N3 1.362(13) . ?
C15 H15 0.9300 . ?
C41 C42 1.434(18) . ?
C41 H41 0.9300 . ?
C31 C28 1.505(13) . ?
C31 H31A 0.9598 . ?
C31 H31B 0.9599 . ?
C31 H31C 0.9600 . ?
C2 C37 1.504(14) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C37 C19 1.410(14) . ?
C20 C21 1.347(16) . ?
C20 N8 1.380(13) . ?
C20 H20 0.9300 . ?
C45 C47 1.521(17) . ?
C45 C46 1.547(16) . ?
C45 H45 0.9800 . ?
C21 N7 1.373(13) . ?
C21 H21 0.9300 . ?
C43 C42 1.376(17) . ?
C43 C11 1.534(16) . ?
C18 C17 1.333(17) . ?
C18 N1 1.382(14) . ?
C18 H18 0.9300 . ?
C42 H42 0.9300 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9599 . ?
C16 C19 1.497(14) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C17 H17 0.9300 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C23 N7 1.496(12) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C39 H39 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C32 N3 1.484(12) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C12 C44 1.498(14) . ?
C12 H12A 0.9599 . ?
C12 H12B 0.9601 . ?
C12 H12C 0.9600 . ?
Cl8 C48 1.78(3) . ?
O1W H1WA 0.8388 . ?
O1W H1WB 0.8311 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?

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
N8 Ru1 N1 88.3(3) . . ?
N8 Ru1 C6 93.7(4) . . ?
N1 Ru1 C6 114.9(3) . . ?
N8 Ru1 C39 123.0(3) . . ?
N1 Ru1 C39 90.1(3) . . ?
C6 Ru1 C39 38.0(4) . . ?
N8 Ru1 C42 112.3(4) . . ?
N1 Ru1 C42 159.4(4) . . ?
C6 Ru1 C42 66.7(4) . . ?
C39 Ru1 C42 79.8(4) . . ?
N8 Ru1 C41 150.1(4) . . ?
N1 Ru1 C41 121.1(4) . . ?
C6 Ru1 C41 79.6(4) . . ?
C39 Ru1 C41 67.1(4) . . ?
C42 Ru1 C41 38.3(5) . . ?
N8 Ru1 C43 88.7(4) . . ?
N1 Ru1 C43 152.2(4) . . ?
C6 Ru1 C43 37.8(4) . . ?
C39 Ru1 C43 68.7(4) . . ?
C42 Ru1 C43 36.7(5) . . ?
C41 Ru1 C43 68.1(4) . . ?
N8 Ru1 C40 161.7(3) . . ?
N1 Ru1 C40 92.6(4) . . ?
C6 Ru1 C40 69.4(4) . . ?
C39 Ru1 C40 38.8(3) . . ?
C42 Ru1 C40 68.3(4) . . ?
C41 Ru1 C40 36.6(4) . . ?
C43 Ru1 C40 82.0(4) . . ?
N8 Ru1 Cl1 87.5(2) . . ?
N1 Ru1 Cl1 86.9(2) . . ?
C6 Ru1 Cl1 158.1(3) . . ?
C39 Ru1 Cl1 149.2(3) . . ?
C42 Ru1 Cl1 92.6(4) . . ?
C41 Ru1 Cl1 88.5(3) . . ?
C43 Ru1 Cl1 120.5(3) . . ?
C40 Ru1 Cl1 110.7(3) . . ?
N7 C7 N8 111.2(8) . . ?
N7 C7 H7 124.4 . . ?
N8 C7 H7 124.4 . . ?
N3 C9 N4 108.6(8) . . ?
N3 C9 H9 125.7 . . ?
N4 C9 H9 125.7 . . ?
C36 C35 N6 106.3(8) . . ?
C36 C35 H35 126.8 . . ?
N6 C35 H35 126.8 . . ?
N5 C8 N6 108.6(7) . . ?
N5 C8 H8 125.7 . . ?
N6 C8 H8 125.7 . . ?
N6 C34 C27 111.1(7) . . ?
N6 C34 H34A 109.4 . . ?
C27 C34 H34A 109.4 . . ?
N6 C34 H34B 109.4 . . ?
C27 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C10 N2 C17 107.1(9) . . ?
C10 N2 C16 129.4(8) . . ?
C17 N2 C16 123.5(9) . . ?
C28 C27 C26 121.2(8) . . ?
C28 C27 C34 119.2(8) . . ?
C26 C27 C34 119.5(8) . . ?
C22 C38 C44 122.3(9) . . ?
C22 C38 C32 119.7(8) . . ?
C44 C38 C32 117.9(9) . . ?
C28 C29 C24 120.5(8) . . ?
C28 C29 C30 117.4(8) . . ?
C24 C29 C30 122.0(8) . . ?
C24 C25 C26 121.0(8) . . ?
C24 C25 C4 120.1(8) . . ?
C26 C25 C4 118.9(8) . . ?
C25 C24 C29 119.7(8) . . ?
C25 C24 C23 120.6(8) . . ?
C29 C24 C23 119.6(8) . . ?
C38 C22 C37 119.1(8) . . ?
C38 C22 C3 122.8(8) . . ?
C37 C22 C3 118.0(8) . . ?
C25 C26 C27 118.4(8) . . ?
C25 C26 C5 119.7(8) . . ?
C27 C26 C5 121.8(8) . . ?
C43 C6 C39 121.1(9) . . ?
C43 C6 Ru1 71.8(6) . . ?
C39 C6 Ru1 71.1(6) . . ?
C43 C6 H6 119.5 . . ?
C39 C6 H6 119.5 . . ?
Ru1 C6 H6 130.3 . . ?
C35 C36 N5 107.0(8) . . ?
C35 C36 H36 126.5 . . ?
N5 C36 H36 126.5 . . ?
N4 C1 N5 111.5(7) . . ?
N4 C1 H1A 109.3 . . ?
N5 C1 H1A 109.3 . . ?
N4 C1 H1B 109.3 . . ?
N5 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
N2 C10 N1 112.0(9) . . ?
N2 C10 H10 124.0 . . ?
N1 C10 H10 124.0 . . ?
C15 C14 N4 106.5(8) . . ?
C15 C14 H14 126.8 . . ?
N4 C14 H14 126.8 . . ?
C19 C33 C44 119.3(9) . . ?
C19 C33 C13 121.7(10) . . ?
C44 C33 C13 119.0(10) . . ?
C41 C40 C39 116.7(10) . . ?
C41 C40 C45 124.0(10) . . ?
C39 C40 C45 119.2(10) . . ?
C41 C40 Ru1 71.0(6) . . ?
C39 C40 Ru1 69.7(5) . . ?
C45 C40 Ru1 133.2(8) . . ?
C29 C30 H30A 108.7 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 110.9 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C15 C14 106.3(8) . . ?
N3 C15 H15 126.8 . . ?
C14 C15 H15 126.8 . . ?
C40 C41 C42 122.3(10) . . ?
C40 C41 Ru1 72.4(6) . . ?
C42 C41 Ru1 70.8(6) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 H41 118.8 . . ?
Ru1 C41 H41 130.8 . . ?
C28 C31 H31A 110.2 . . ?
C28 C31 H31B 108.4 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.8 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C2 H2A 109.5 . . ?
C37 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C37 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C19 C37 C22 119.3(9) . . ?
C19 C37 C2 121.6(9) . . ?
C22 C37 C2 119.0(9) . . ?
C21 C20 N8 110.0(9) . . ?
C21 C20 H20 125.0 . . ?
N8 C20 H20 125.0 . . ?
C40 C45 C47 111.3(10) . . ?
C40 C45 C46 112.5(11) . . ?
C47 C45 C46 110.5(10) . . ?
C40 C45 H45 107.4 . . ?
C47 C45 H45 107.4 . . ?
C46 C45 H45 107.4 . . ?
C20 C21 N7 106.0(9) . . ?
C20 C21 H21 127.0 . . ?
N7 C21 H21 127.0 . . ?
C42 C43 C6 118.2(10) . . ?
C42 C43 C11 122.1(12) . . ?
C6 C43 C11 119.6(11) . . ?
C42 C43 Ru1 71.3(7) . . ?
C6 C43 Ru1 70.4(6) . . ?
C11 C43 Ru1 128.0(9) . . ?
C17 C18 N1 110.1(9) . . ?
C17 C18 H18 124.9 . . ?
N1 C18 H18 124.9 . . ?
C43 C42 C41 121.2(10) . . ?
C43 C42 Ru1 72.0(6) . . ?
C41 C42 Ru1 70.8(6) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
Ru1 C42 H42 130.5 . . ?
Cl7 C50 Cl6 112.3(6) . . ?
Cl7 C50 H50A 109.1 . . ?
Cl6 C50 H50A 109.1 . . ?
Cl7 C50 H50B 109.1 . . ?
Cl6 C50 H50B 109.1 . . ?
H50A C50 H50B 107.9 . . ?
C33 C13 H13A 109.0 . . ?
C33 C13 H13B 109.7 . . ?
H13A C13 H13B 109.5 . . ?
C33 C13 H13C 109.7 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C16 C19 111.8(8) . . ?
N2 C16 H16A 109.2 . . ?
C19 C16 H16A 109.2 . . ?
N2 C16 H16B 109.2 . . ?
C19 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C18 C17 N2 105.7(10) . . ?
C18 C17 H17 127.1 . . ?
N2 C17 H17 127.1 . . ?
Cl0A C49 Cl5 117.1(11) . . ?
Cl0A C49 H49A 108.0 . . ?
Cl5 C49 H49A 108.0 . . ?
Cl0A C49 H49B 108.0 . . ?
Cl5 C49 H49B 108.0 . . ?
H49A C49 H49B 107.3 . . ?
C43 C11 H11A 109.5 . . ?
C43 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C43 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C27 C28 C29 119.0(8) . . ?
C27 C28 C31 121.0(8) . . ?
C29 C28 C31 120.0(8) . . ?
N7 C23 C24 113.6(7) . . ?
N7 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
N7 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C6 C39 C40 120.4(9) . . ?
C6 C39 Ru1 70.9(6) . . ?
C40 C39 Ru1 71.5(5) . . ?
C6 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
Ru1 C39 H39 130.5 . . ?
C26 C5 H5A 109.5 . . ?
C26 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C26 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C32 C38 112.9(7) . . ?
N3 C32 H32A 109.0 . . ?
C38 C32 H32A 109.0 . . ?
N3 C32 H32B 109.0 . . ?
C38 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C37 C19 C33 120.9(9) . . ?
C37 C19 C16 119.6(10) . . ?
C33 C19 C16 119.5(9) . . ?
C44 C12 H12A 109.6 . . ?
C44 C12 H12B 109.2 . . ?
H12A C12 H12B 109.5 . . ?
C44 C12 H12C 109.6 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C38 C44 C33 118.5(9) . . ?
C38 C44 C12 120.9(10) . . ?
C33 C44 C12 120.4(9) . . ?
C8 N6 C35 108.9(7) . . ?
C8 N6 C34 126.6(7) . . ?
C35 N6 C34 124.4(7) . . ?
C7 N8 C20 104.9(8) . . ?
C7 N8 Ru1 129.0(6) . . ?
C20 N8 Ru1 125.4(7) . . ?
C10 N1 C18 105.0(9) . . ?
C10 N1 Ru1 127.1(7) . . ?
C18 N1 Ru1 127.1(7) . . ?
C8 N5 C36 109.1(7) . . ?
C8 N5 C1 124.7(7) . . ?
C36 N5 C1 126.1(7) . . ?
C9 N4 C14 108.1(8) . . ?
C9 N4 C1 125.6(8) . . ?
C14 N4 C1 126.2(8) . . ?
C7 N7 C21 107.9(8) . . ?
C7 N7 C23 129.5(8) . . ?
C21 N7 C23 122.6(8) . . ?
C9 N3 C15 110.5(8) . . ?
C9 N3 C32 125.8(8) . . ?
C15 N3 C32 123.6(8) . . ?
H1WA O1W H1WB 113.3 . . ?
C25 C4 H4A 109.5 . . ?
C25 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C25 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Cl9 C48 Cl8 110.2(16) . . ?
Cl9 C48 H48A 109.6 . . ?
Cl8 C48 H48A 109.6 . . ?
Cl9 C48 H48B 109.6 . . ?
Cl8 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?

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
N6 C34 C27 C28 92.8(9) . . . . ?
N6 C34 C27 C26 -84.1(9) . . . . ?
C26 C25 C24 C29 -4.2(12) . . . . ?
C4 C25 C24 C29 174.6(8) . . . . ?
C26 C25 C24 C23 171.8(8) . . . . ?
C4 C25 C24 C23 -9.4(12) . . . . ?
C28 C29 C24 C25 1.3(13) . . . . ?
C30 C29 C24 C25 -176.1(8) . . . . ?
C28 C29 C24 C23 -174.8(8) . . . . ?
C30 C29 C24 C23 7.9(13) . . . . ?
C44 C38 C22 C37 -6.4(13) . . . . ?
C32 C38 C22 C37 177.2(8) . . . . ?
C44 C38 C22 C3 170.4(8) . . . . ?
C32 C38 C22 C3 -5.9(13) . . . . ?
C24 C25 C26 C27 2.8(12) . . . . ?
C4 C25 C26 C27 -176.0(7) . . . . ?
C24 C25 C26 C5 179.2(8) . . . . ?
C4 C25 C26 C5 0.3(12) . . . . ?
C28 C27 C26 C25 1.6(12) . . . . ?
C34 C27 C26 C25 178.4(7) . . . . ?
C28 C27 C26 C5 -174.7(8) . . . . ?
C34 C27 C26 C5 2.2(12) . . . . ?
N6 C35 C36 N5 0.6(10) . . . . ?
C17 N2 C10 N1 1.8(13) . . . . ?
C16 N2 C10 N1 -178.9(11) . . . . ?
N4 C14 C15 N3 1.4(10) . . . . ?
C39 C40 C41 C42 1.8(15) . . . . ?
C45 C40 C41 C42 177.6(10) . . . . ?
Ru1 C40 C41 C42 -52.5(10) . . . . ?
C39 C40 C41 Ru1 54.3(8) . . . . ?
C45 C40 C41 Ru1 -129.9(10) . . . . ?
C38 C22 C37 C19 -0.2(12) . . . . ?
C3 C22 C37 C19 -177.2(8) . . . . ?
C38 C22 C37 C2 176.8(8) . . . . ?
C3 C22 C37 C2 -0.2(12) . . . . ?
C41 C40 C45 C47 -85.4(14) . . . . ?
C39 C40 C45 C47 90.3(13) . . . . ?
Ru1 C40 C45 C47 179.1(9) . . . . ?
C41 C40 C45 C46 39.1(16) . . . . ?
C39 C40 C45 C46 -145.1(11) . . . . ?
Ru1 C40 C45 C46 -56.3(15) . . . . ?
N8 C20 C21 N7 -0.7(15) . . . . ?
C39 C6 C43 C42 1.3(16) . . . . ?
Ru1 C6 C43 C42 54.8(10) . . . . ?
C39 C6 C43 C11 -176.7(10) . . . . ?
Ru1 C6 C43 C11 -123.3(11) . . . . ?
C39 C6 C43 Ru1 -53.4(9) . . . . ?
C6 C43 C42 C41 -1.2(17) . . . . ?
C11 C43 C42 C41 176.8(11) . . . . ?
Ru1 C43 C42 C41 53.1(10) . . . . ?
C6 C43 C42 Ru1 -54.3(9) . . . . ?
C11 C43 C42 Ru1 123.7(11) . . . . ?
C40 C41 C42 C43 -0.4(18) . . . . ?
Ru1 C41 C42 C43 -53.6(10) . . . . ?
C40 C41 C42 Ru1 53.2(10) . . . . ?
C10 N2 C16 C19 21.1(17) . . . . ?
C17 N2 C16 C19 -159.8(11) . . . . ?
N1 C18 C17 N2 0.1(16) . . . . ?
C10 N2 C17 C18 -1.1(15) . . . . ?
C16 N2 C17 C18 179.6(11) . . . . ?
C26 C27 C28 C29 -4.5(12) . . . . ?
C34 C27 C28 C29 178.7(7) . . . . ?
C26 C27 C28 C31 177.2(8) . . . . ?
C34 C27 C28 C31 0.3(12) . . . . ?
C24 C29 C28 C27 3.1(12) . . . . ?
C30 C29 C28 C27 -179.5(8) . . . . ?
C24 C29 C28 C31 -178.6(8) . . . . ?
C30 C29 C28 C31 -1.2(12) . . . . ?
C25 C24 C23 N7 107.8(9) . . . . ?
C29 C24 C23 N7 -76.2(11) . . . . ?
C43 C6 C39 C40 0.1(15) . . . . ?
Ru1 C6 C39 C40 -53.6(8) . . . . ?
C43 C6 C39 Ru1 53.7(9) . . . . ?
C41 C40 C39 C6 -1.6(14) . . . . ?
C45 C40 C39 C6 -177.7(9) . . . . ?
Ru1 C40 C39 C6 53.3(8) . . . . ?
C41 C40 C39 Ru1 -54.9(8) . . . . ?
C45 C40 C39 Ru1 129.0(10) . . . . ?
C22 C38 C32 N3 86.1(10) . . . . ?
C44 C38 C32 N3 -90.3(10) . . . . ?
C22 C37 C19 C33 5.8(13) . . . . ?
C2 C37 C19 C33 -171.1(9) . . . . ?
C22 C37 C19 C16 -173.4(8) . . . . ?
C2 C37 C19 C16 9.7(13) . . . . ?
C44 C33 C19 C37 -4.9(13) . . . . ?
C13 C33 C19 C37 174.3(9) . . . . ?
C44 C33 C19 C16 174.3(8) . . . . ?
C13 C33 C19 C16 -6.5(13) . . . . ?
N2 C16 C19 C37 -93.4(11) . . . . ?
N2 C16 C19 C33 87.4(12) . . . . ?
C22 C38 C44 C33 7.3(13) . . . . ?
C32 C38 C44 C33 -176.3(8) . . . . ?
C22 C38 C44 C12 -177.8(8) . . . . ?
C32 C38 C44 C12 -1.4(13) . . . . ?
C19 C33 C44 C38 -1.6(13) . . . . ?
C13 C33 C44 C38 179.3(8) . . . . ?
C19 C33 C44 C12 -176.5(9) . . . . ?
C13 C33 C44 C12 4.4(13) . . . . ?
N5 C8 N6 C35 -0.2(10) . . . . ?
N5 C8 N6 C34 -177.6(8) . . . . ?
C36 C35 N6 C8 -0.3(10) . . . . ?
C36 C35 N6 C34 177.2(8) . . . . ?
C27 C34 N6 C8 0.7(12) . . . . ?
C27 C34 N6 C35 -176.4(8) . . . . ?
N7 C7 N8 C20 0.1(11) . . . . ?
N7 C7 N8 Ru1 -170.4(6) . . . . ?
C21 C20 N8 C7 0.4(14) . . . . ?
C21 C20 N8 Ru1 171.3(9) . . . . ?
N2 C10 N1 C18 -1.7(12) . . . . ?
N2 C10 N1 Ru1 168.4(7) . . . . ?
C17 C18 N1 C10 1.0(14) . . . . ?
C17 C18 N1 Ru1 -169.2(9) . . . . ?
N6 C8 N5 C36 0.6(10) . . . . ?
N6 C8 N5 C1 178.0(7) . . . . ?
C35 C36 N5 C8 -0.8(10) . . . . ?
C35 C36 N5 C1 -178.1(8) . . . . ?
N4 C1 N5 C8 100.7(10) . . . . ?
N4 C1 N5 C36 -82.3(10) . . . . ?
N3 C9 N4 C14 1.7(10) . . . . ?
N3 C9 N4 C1 178.8(7) . . . . ?
C15 C14 N4 C9 -1.9(10) . . . . ?
C15 C14 N4 C1 -178.9(8) . . . . ?
N5 C1 N4 C9 -91.5(10) . . . . ?
N5 C1 N4 C14 85.1(10) . . . . ?
N8 C7 N7 C21 -0.6(12) . . . . ?
N8 C7 N7 C23 -178.4(9) . . . . ?
C20 C21 N7 C7 0.8(14) . . . . ?
C20 C21 N7 C23 178.8(10) . . . . ?
C24 C23 N7 C7 -34.7(14) . . . . ?
C24 C23 N7 C21 147.8(10) . . . . ?
N4 C9 N3 C15 -0.9(10) . . . . ?
N4 C9 N3 C32 -176.4(8) . . . . ?
C14 C15 N3 C9 -0.3(11) . . . . ?
C14 C15 N3 C32 175.3(8) . . . . ?
C38 C32 N3 C9 -19.9(13) . . . . ?
C38 C32 N3 C15 165.1(8) . . . . ?

_refine_diff_density_max         3.082
_refine_diff_density_min         -2.052
_refine_diff_density_rms         0.188

####################################################################### 
# 
# 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_a02
_database_code_depnum_ccdc_archive 'CCDC 1502274'
_audit_update_record             
;
2017-10-19 deposited with the CCDC.
2017-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H60 Cl N8 Ru, 4(C H2 Cl2), 3(Cl)'
_chemical_formula_sum            'C51 H68 Cl12 N8 Ru'
_chemical_formula_weight         1319.60

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'
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                   21.086(3)
_cell_length_b                   23.518(4)
_cell_length_c                   14.273(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.275(4)
_cell_angle_gamma                90
_cell_volume                     6859(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      25.5

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             2712
_exptl_transmission_factor_min   0.916
_exptl_transmission_factor_max   0.957
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.733
_shelx_estimated_absorpt_T_min   0.898
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Apex II CCD'
_diffrn_measurement_method       'ω Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58208
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.273
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             12686
_reflns_number_gt                11465
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0799P)²+13.9898P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12686
_refine_ls_number_parameters     658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1362
_refine_ls_wR_factor_gt          0.1322
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_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 0.72350(2) 0.25537(2) 0.33063(2) 0.01460(9) Uani 1 1 d . . . . .
Cl1 Cl 0.69704(3) 0.19046(3) 0.44709(5) 0.01995(15) Uani 1 1 d . . . . .
Cl3 Cl 0.90311(3) 0.40887(3) -0.18345(5) 0.01949(15) Uani 1 1 d . . . . .
Cl2 Cl 0.74868(3) 0.44014(3) 0.22130(5) 0.02244(16) Uani 1 1 d . . . . .
Cl9 Cl 1.02908(5) 0.11861(4) 0.61568(7) 0.0442(2) Uani 1 1 d . . . . .
Cl4 Cl 0.64290(4) 0.62672(4) -0.20906(8) 0.0426(2) Uani 1 1 d . . . . .
Cl10 Cl 0.93666(5) 0.21036(5) 0.54527(8) 0.0487(3) Uani 1 1 d . . . . .
Cl8 Cl 1.16198(5) 0.05292(4) 0.76848(8) 0.0479(3) Uani 1 1 d . . . . .
Cl11 Cl 1.00701(5) 0.30508(5) -0.21866(8) 0.0506(3) Uani 1 1 d . . . . .
Cl5 Cl 0.81160(8) 0.59743(6) 0.01400(11) 0.0793(4) Uani 1 1 d . . . . .
Cl12 Cl 1.10559(8) 0.26536(6) -0.31429(15) 0.0825(5) Uani 1 1 d . . . . .
Cl7 Cl 1.20166(10) 0.15970(7) 0.86791(13) 0.0954(6) Uani 1 1 d . . . . .
Cl6 Cl 0.80055(9) 0.71774(7) -0.02023(15) 0.0927(5) Uani 1 1 d . . . . .
N4 N 0.76425(11) 0.44547(10) -0.04778(17) 0.0154(5) Uani 1 1 d . . . . .
N8 N 0.76986(12) 0.30669(10) 0.44779(17) 0.0185(5) Uani 1 1 d . . . . .
N1 N 0.63760(12) 0.30125(10) 0.33391(17) 0.0190(5) Uani 1 1 d . . . . .
N5 N 0.87146(11) 0.45578(10) 0.05872(17) 0.0173(5) Uani 1 1 d . . . . .
N7 N 0.81709(13) 0.37950(11) 0.53207(18) 0.0225(5) Uani 1 1 d . . . . .
N3 N 0.66807(12) 0.48207(11) -0.08749(19) 0.0225(5) Uani 1 1 d . . . . .
N2 N 0.56186(12) 0.36645(11) 0.2967(2) 0.0251(6) Uani 1 1 d . . . . .
N6 N 0.93457(13) 0.50280(12) 0.17314(18) 0.0280(6) Uani 1 1 d . . . . .
C43 C 0.80549(14) 0.27415(14) 0.2644(2) 0.0223(6) Uani 1 1 d . . . . .
C7 C 0.78071(14) 0.36224(12) 0.4459(2) 0.0192(6) Uani 1 1 d . . . . .
H7 H 0.7650 0.3862 0.3916 0.023 Uiso 1 1 calc R U . . .
C9 C 0.71008(13) 0.45541(12) -0.0176(2) 0.0200(6) Uani 1 1 d . . . . .
H9 H 0.7031 0.4451 0.0435 0.024 Uiso 1 1 calc R U . . .
C1 C 0.82169(13) 0.41580(12) 0.0080(2) 0.0172(5) Uani 1 1 d . . . . .
H1A H 0.8402 0.3919 -0.0358 0.021 Uiso 1 1 calc R U . . .
H1B H 0.8088 0.3905 0.0556 0.021 Uiso 1 1 calc R U . . .
C14 C 0.75634(14) 0.46619(12) -0.1404(2) 0.0207(6) Uani 1 1 d . . . . .
H14 H 0.7872 0.4644 -0.1789 0.025 Uiso 1 1 calc R U . . .
C42 C 0.80985(15) 0.21691(14) 0.2957(2) 0.0246(6) Uani 1 1 d . . . . .
H42 H 0.8492 0.2030 0.3370 0.030 Uiso 1 1 calc R U . . .
C10 C 0.62346(14) 0.35221(13) 0.2950(2) 0.0209(6) Uani 1 1 d . . . . .
H10 H 0.6523 0.3752 0.2697 0.025 Uiso 1 1 calc R U . . .
C6 C 0.74647(15) 0.29421(13) 0.2042(2) 0.0225(6) Uani 1 1 d . . . . .
H6 H 0.7428 0.3328 0.1837 0.027 Uiso 1 1 calc R U . . .
C15 C 0.69640(15) 0.48937(14) -0.1652(2) 0.0256(6) Uani 1 1 d . . . . .
H15 H 0.6768 0.5075 -0.2248 0.031 Uiso 1 1 calc R U . . .
C40 C 0.69579(16) 0.19923(15) 0.2028(2) 0.0273(7) Uani 1 1 d . . . . .
C36 C 0.91171(14) 0.48898(13) 0.0169(2) 0.0204(6) Uani 1 1 d . . . . .
H36 H 0.9114 0.4906 -0.0497 0.024 Uiso 1 1 calc R U . . .
C39 C 0.69279(15) 0.25690(14) 0.1743(2) 0.0247(7) Uani 1 1 d . . . . .
H39 H 0.6533 0.2711 0.1336 0.030 Uiso 1 1 calc R U . . .
C41 C 0.75617(17) 0.18115(13) 0.2655(2) 0.0281(7) Uani 1 1 d . . . . .
H41 H 0.7598 0.1429 0.2877 0.034 Uiso 1 1 calc R U . . .
C35 C 0.95109(15) 0.51830(13) 0.0889(2) 0.0229(6) Uani 1 1 d . . . . .
H35 H 0.9840 0.5447 0.0830 0.028 Uiso 1 1 calc R U . . .
C17 C 0.53573(16) 0.32286(15) 0.3374(3) 0.0327(7) Uani 1 1 d . . . . .
H17 H 0.4929 0.3210 0.3473 0.039 Uiso 1 1 calc R U . . .
C20 C 0.80100(15) 0.28811(14) 0.5386(2) 0.0233(6) Uani 1 1 d . . . . .
H20 H 0.8017 0.2500 0.5610 0.028 Uiso 1 1 calc R U . . .
C8 C 0.88614(15) 0.46539(14) 0.1527(2) 0.0263(7) Uani 1 1 d . . . . .
H8 H 0.8655 0.4484 0.1979 0.032 Uiso 1 1 calc R U . . .
C38 C 0.58353(14) 0.47946(14) 0.0055(2) 0.0263(7) Uani 1 1 d . . . . .
C24 C 0.87386(16) 0.46208(14) 0.4848(2) 0.0259(7) Uani 1 1 d . . . . .
C29 C 0.93133(16) 0.43577(14) 0.4736(2) 0.0287(7) Uani 1 1 d . . . . .
C23 C 0.83998(17) 0.43821(13) 0.5581(2) 0.0265(7) Uani 1 1 d . . . . .
H23A H 0.8707 0.4383 0.6230 0.032 Uiso 1 1 calc R U . . .
H23B H 0.8022 0.4626 0.5608 0.032 Uiso 1 1 calc R U . . .
C18 C 0.58293(16) 0.28256(14) 0.3610(3) 0.0292(7) Uani 1 1 d . . . . .
H18 H 0.5789 0.2472 0.3912 0.035 Uiso 1 1 calc R U . . .
C11 C 0.86281(17) 0.31375(17) 0.2964(3) 0.0372(8) Uani 1 1 d . . . . .
H11A H 0.8469 0.3529 0.2972 0.056 Uiso 1 1 calc R U . . .
H11B H 0.8911 0.3110 0.2514 0.056 Uiso 1 1 calc R U . . .
H11C H 0.8877 0.3031 0.3615 0.056 Uiso 1 1 calc R U . . .
C22 C 0.60046(15) 0.51138(14) 0.0903(3) 0.0289(7) Uani 1 1 d . . . . .
C19 C 0.54801(14) 0.44060(13) 0.1694(2) 0.0262(7) Uani 1 1 d . . . . .
C33 C 0.53225(14) 0.40814(13) 0.0844(3) 0.0272(7) Uani 1 1 d . . . . .
C21 C 0.83069(16) 0.33320(14) 0.5915(2) 0.0269(7) Uani 1 1 d . . . . .
H21 H 0.8558 0.3326 0.6566 0.032 Uiso 1 1 calc R U . . .
C44 C 0.55140(14) 0.42702(14) 0.0023(3) 0.0281(7) Uani 1 1 d . . . . .
C25 C 0.84655(18) 0.50832(15) 0.4282(2) 0.0325(7) Uani 1 1 d . . . . .
C26 C 0.8781(2) 0.52901(15) 0.3584(2) 0.0372(9) Uani 1 1 d . . . . .
C37 C 0.58339(15) 0.49129(14) 0.1740(3) 0.0278(7) Uani 1 1 d . . . . .
C28 C 0.96023(16) 0.45445(16) 0.4008(2) 0.0328(8) Uani 1 1 d . . . . .
C30 C 0.96190(18) 0.38748(16) 0.5381(3) 0.0348(8) Uani 1 1 d . . . . .
H30A H 0.9360 0.3796 0.5849 0.052 Uiso 1 1 calc R U . . .
H30B H 0.9631 0.3535 0.4988 0.052 Uiso 1 1 calc R U . . .
H30C H 1.0066 0.3979 0.5725 0.052 Uiso 1 1 calc R U . . .
C51 C 0.99931(19) 0.16648(16) 0.5207(3) 0.0359(8) Uani 1 1 d . . . . .
H51A H 0.9818 0.1450 0.4602 0.043 Uiso 1 1 calc R U . . .
H51B H 1.0357 0.1906 0.5112 0.043 Uiso 1 1 calc R U . . .
C13 C 0.49507(16) 0.35262(15) 0.0809(3) 0.0362(8) Uani 1 1 d . . . . .
H13A H 0.5262 0.3211 0.0973 0.054 Uiso 1 1 calc R U . . .
H13B H 0.4671 0.3469 0.0158 0.054 Uiso 1 1 calc R U . . .
H13C H 0.4679 0.3540 0.1275 0.054 Uiso 1 1 calc R U . . .
C27 C 0.93453(18) 0.50170(16) 0.3465(2) 0.0358(9) Uani 1 1 d . . . . .
C16 C 0.52731(16) 0.41953(15) 0.2579(3) 0.0314(7) Uani 1 1 d . . . . .
H16A H 0.5367 0.4493 0.3085 0.038 Uiso 1 1 calc R U . . .
H16B H 0.4795 0.4126 0.2406 0.038 Uiso 1 1 calc R U . . .
C45 C 0.6407(2) 0.1573(2) 0.1726(3) 0.0526(12) Uani 1 1 d . . . . .
H45 H 0.6440 0.1305 0.2280 0.063 Uiso 1 1 calc R U . . .
C12 C 0.53869(18) 0.39090(16) -0.0876(3) 0.0371(8) Uani 1 1 d . . . . .
H12A H 0.4968 0.4018 -0.1310 0.056 Uiso 1 1 calc R U . . .
H12B H 0.5371 0.3508 -0.0698 0.056 Uiso 1 1 calc R U . . .
H12C H 0.5739 0.3966 -0.1204 0.056 Uiso 1 1 calc R U . . .
C32 C 0.60117(16) 0.50064(16) -0.0846(3) 0.0345(8) Uani 1 1 d . . . . .
H32A H 0.5691 0.4859 -0.1423 0.041 Uiso 1 1 calc R U . . .
H32B H 0.5989 0.5427 -0.0864 0.041 Uiso 1 1 calc R U . . .
C2 C 0.60525(19) 0.52401(17) 0.2671(3) 0.0402(8) Uani 1 1 d . . . . .
H2A H 0.6406 0.5501 0.2625 0.060 Uiso 1 1 calc R U . . .
H2B H 0.6211 0.4974 0.3207 0.060 Uiso 1 1 calc R U . . .
H2C H 0.5683 0.5458 0.2788 0.060 Uiso 1 1 calc R U . . .
C4 C 0.7831(2) 0.53547(19) 0.4376(3) 0.0478(10) Uani 1 1 d . . . . .
H4A H 0.7508 0.5057 0.4389 0.072 Uiso 1 1 calc R U . . .
H4B H 0.7664 0.5606 0.3823 0.072 Uiso 1 1 calc R U . . .
H4C H 0.7911 0.5576 0.4976 0.072 Uiso 1 1 calc R U . . .
C34 C 0.9680(2) 0.5240(2) 0.2711(2) 0.0493(12) Uani 1 1 d . . . . .
H34A H 0.9673 0.5661 0.2712 0.059 Uiso 1 1 calc R U . . .
H34B H 1.0143 0.5116 0.2874 0.059 Uiso 1 1 calc R U . . .
C5 C 0.8469(3) 0.57806(18) 0.2950(3) 0.0565(13) Uani 1 1 d . . . . .
H5A H 0.8057 0.5655 0.2518 0.085 Uiso 1 1 calc R U . . .
H5B H 0.8766 0.5912 0.2564 0.085 Uiso 1 1 calc R U . . .
H5C H 0.8383 0.6093 0.3356 0.085 Uiso 1 1 calc R U . . .
C3 C 0.64098(17) 0.56497(15) 0.0964(3) 0.0381(8) Uani 1 1 d . . . . .
H3A H 0.6201 0.5957 0.1242 0.057 Uiso 1 1 calc R U . . .
H3B H 0.6442 0.5759 0.0314 0.057 Uiso 1 1 calc R U . . .
H3C H 0.6849 0.5581 0.1374 0.057 Uiso 1 1 calc R U . . .
C50 C 1.1980(2) 0.11999(19) 0.7624(4) 0.0511(11) Uani 1 1 d . . . . .
H50A H 1.2427 0.1148 0.7535 0.061 Uiso 1 1 calc R U . . .
H50B H 1.1721 0.1411 0.7057 0.061 Uiso 1 1 calc R U . . .
C31 C 1.01805(18) 0.4216(2) 0.3820(3) 0.0491(11) Uani 1 1 d . . . . .
H31A H 1.0288 0.3899 0.4276 0.074 Uiso 1 1 calc R U . . .
H31B H 1.0067 0.4069 0.3157 0.074 Uiso 1 1 calc R U . . .
H31C H 1.0559 0.4470 0.3905 0.074 Uiso 1 1 calc R U . . .
C47 C 0.6544(3) 0.1218(3) 0.0881(4) 0.0702(16) Uani 1 1 d . . . . .
H47A H 0.6600 0.1474 0.0366 0.105 Uiso 1 1 calc R U . . .
H47B H 0.6174 0.0962 0.0628 0.105 Uiso 1 1 calc R U . . .
H47C H 0.6943 0.0994 0.1116 0.105 Uiso 1 1 calc R U . . .
C46 C 0.5757(2) 0.1807(3) 0.1512(5) 0.0772(18) Uani 1 1 d . . . . .
H46A H 0.5688 0.2004 0.2083 0.116 Uiso 1 1 calc R U . . .
H46B H 0.5436 0.1499 0.1331 0.116 Uiso 1 1 calc R U . . .
H46C H 0.5704 0.2076 0.0974 0.116 Uiso 1 1 calc R U . . .
C49 C 0.7609(3) 0.6576(2) 0.0054(4) 0.0593(12) Uani 1 1 d . . . . .
H49A H 0.7205 0.6515 -0.0462 0.071 Uiso 1 1 calc R U . . .
H49B H 0.7483 0.6630 0.0672 0.071 Uiso 1 1 calc R U . . .
C48 C 1.0638(3) 0.2511(2) -0.2254(4) 0.0666(15) Uani 1 1 d . . . . .
H48A H 1.0957 0.2475 -0.1619 0.080 Uiso 1 1 calc R U . . .
H48B H 1.0404 0.2144 -0.2399 0.080 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 N8 2.098(2) . ?
Ru1 N1 2.119(2) . ?
Ru1 C39 2.165(3) . ?
Ru1 C41 2.168(3) . ?
Ru1 C6 2.182(3) . ?
Ru1 C42 2.198(3) . ?
Ru1 C43 2.210(3) . ?
Ru1 C40 2.211(3) . ?
Ru1 Cl1 2.4211(7) . ?
Cl9 C51 1.755(4) . ?
Cl10 C51 1.778(4) . ?
Cl8 C50 1.762(5) . ?
Cl11 C48 1.764(5) . ?
Cl5 C49 1.759(5) . ?
Cl12 C48 1.747(7) . ?
Cl7 C50 1.758(5) . ?
Cl6 C49 1.728(5) . ?
N4 C9 1.337(4) . ?
N4 C14 1.380(4) . ?
N4 C1 1.453(3) . ?
N8 C7 1.328(4) . ?
N8 C20 1.372(4) . ?
N1 C10 1.324(4) . ?
N1 C18 1.375(4) . ?
N5 C8 1.320(4) . ?
N5 C36 1.391(4) . ?
N5 C1 1.461(3) . ?
N7 C7 1.341(4) . ?
N7 C21 1.366(4) . ?
N7 C23 1.480(4) . ?
N3 C9 1.318(4) . ?
N3 C15 1.394(4) . ?
N3 C32 1.487(4) . ?
N2 C10 1.348(4) . ?
N2 C17 1.360(4) . ?
N2 C16 1.482(4) . ?
N6 C8 1.325(4) . ?
N6 C35 1.381(4) . ?
N6 C34 1.488(4) . ?
C43 C6 1.408(4) . ?
C43 C42 1.414(5) . ?
C43 C11 1.505(4) . ?
C7 H7 0.9500 . ?
C9 H9 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C14 C15 1.341(4) . ?
C14 H14 0.9500 . ?
C42 C41 1.390(5) . ?
C42 H42 0.9500 . ?
C10 H10 0.9500 . ?
C6 C39 1.412(5) . ?
C6 H6 0.9500 . ?
C15 H15 0.9500 . ?
C40 C39 1.413(5) . ?
C40 C41 1.429(5) . ?
C40 C45 1.505(5) . ?
C36 C35 1.341(4) . ?
C36 H36 0.9500 . ?
C39 H39 0.9500 . ?
C41 H41 0.9500 . ?
C35 H35 0.9500 . ?
C17 C18 1.355(5) . ?
C17 H17 0.9500 . ?
C20 C21 1.361(4) . ?
C20 H20 0.9500 . ?
C8 H8 0.9500 . ?
C38 C22 1.394(5) . ?
C38 C44 1.402(5) . ?
C38 C32 1.509(5) . ?
C24 C25 1.392(5) . ?
C24 C29 1.404(5) . ?
C24 C23 1.513(4) . ?
C29 C28 1.400(5) . ?
C29 C30 1.503(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C18 H18 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C22 C37 1.411(5) . ?
C22 C3 1.513(5) . ?
C19 C37 1.399(5) . ?
C19 C33 1.402(5) . ?
C19 C16 1.518(5) . ?
C33 C44 1.403(5) . ?
C33 C13 1.517(5) . ?
C21 H21 0.9500 . ?
C44 C12 1.506(5) . ?
C25 C26 1.414(5) . ?
C25 C4 1.518(6) . ?
C26 C27 1.399(6) . ?
C26 C5 1.513(6) . ?
C37 C2 1.506(5) . ?
C28 C27 1.386(6) . ?
C28 C31 1.521(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C27 C34 1.520(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C45 C46 1.437(7) . ?
C45 C47 1.550(6) . ?
C45 H45 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?

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
N8 Ru1 N1 85.55(9) . . ?
N8 Ru1 C39 140.71(11) . . ?
N1 Ru1 C39 88.53(11) . . ?
N8 Ru1 C41 132.05(12) . . ?
N1 Ru1 C41 141.56(12) . . ?
C39 Ru1 C41 67.51(12) . . ?
N8 Ru1 C6 105.29(11) . . ?
N1 Ru1 C6 99.81(10) . . ?
C39 Ru1 C6 37.92(12) . . ?
C41 Ru1 C6 79.84(12) . . ?
N8 Ru1 C42 99.69(11) . . ?
N1 Ru1 C42 167.21(10) . . ?
C39 Ru1 C42 80.02(11) . . ?
C41 Ru1 C42 37.13(13) . . ?
C6 Ru1 C42 67.60(11) . . ?
N8 Ru1 C43 88.05(10) . . ?
N1 Ru1 C43 132.14(11) . . ?
C39 Ru1 C43 67.81(11) . . ?
C41 Ru1 C43 67.22(12) . . ?
C6 Ru1 C43 37.40(11) . . ?
C42 Ru1 C43 37.42(12) . . ?
N8 Ru1 C40 167.85(11) . . ?
N1 Ru1 C40 105.60(11) . . ?
C39 Ru1 C40 37.66(13) . . ?
C41 Ru1 C40 38.07(13) . . ?
C6 Ru1 C40 68.57(12) . . ?
C42 Ru1 C40 68.41(12) . . ?
C43 Ru1 C40 80.90(11) . . ?
N8 Ru1 Cl1 87.51(7) . . ?
N1 Ru1 Cl1 87.88(7) . . ?
C39 Ru1 Cl1 131.08(9) . . ?
C41 Ru1 Cl1 86.44(9) . . ?
C6 Ru1 Cl1 165.44(8) . . ?
C42 Ru1 Cl1 103.91(9) . . ?
C43 Ru1 Cl1 139.17(9) . . ?
C40 Ru1 Cl1 97.54(9) . . ?
C9 N4 C14 109.6(2) . . ?
C9 N4 C1 124.8(2) . . ?
C14 N4 C1 125.6(2) . . ?
C7 N8 C20 106.7(2) . . ?
C7 N8 Ru1 126.8(2) . . ?
C20 N8 Ru1 126.2(2) . . ?
C10 N1 C18 106.8(2) . . ?
C10 N1 Ru1 123.86(19) . . ?
C18 N1 Ru1 128.6(2) . . ?
C8 N5 C36 108.9(2) . . ?
C8 N5 C1 125.0(2) . . ?
C36 N5 C1 126.0(2) . . ?
C7 N7 C21 108.2(2) . . ?
C7 N7 C23 126.2(3) . . ?
C21 N7 C23 125.6(3) . . ?
C9 N3 C15 108.7(2) . . ?
C9 N3 C32 125.7(3) . . ?
C15 N3 C32 125.6(3) . . ?
C10 N2 C17 108.3(3) . . ?
C10 N2 C16 126.1(3) . . ?
C17 N2 C16 125.5(3) . . ?
C8 N6 C35 109.3(3) . . ?
C8 N6 C34 126.2(3) . . ?
C35 N6 C34 124.5(3) . . ?
C6 C43 C42 119.4(3) . . ?
C6 C43 C11 120.0(3) . . ?
C42 C43 C11 120.6(3) . . ?
C6 C43 Ru1 70.21(16) . . ?
C42 C43 Ru1 70.83(17) . . ?
C11 C43 Ru1 130.4(2) . . ?
N8 C7 N7 110.0(3) . . ?
N8 C7 H7 125.0 . . ?
N7 C7 H7 125.0 . . ?
N3 C9 N4 107.9(3) . . ?
N3 C9 H9 126.1 . . ?
N4 C9 H9 126.1 . . ?
N4 C1 N5 111.2(2) . . ?
N4 C1 H1A 109.4 . . ?
N5 C1 H1A 109.4 . . ?
N4 C1 H1B 109.4 . . ?
N5 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C15 C14 N4 106.2(3) . . ?
C15 C14 H14 126.9 . . ?
N4 C14 H14 126.9 . . ?
C41 C42 C43 119.6(3) . . ?
C41 C42 Ru1 70.27(18) . . ?
C43 C42 Ru1 71.75(16) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
Ru1 C42 H42 130.3 . . ?
N1 C10 N2 109.6(3) . . ?
N1 C10 H10 125.2 . . ?
N2 C10 H10 125.2 . . ?
C43 C6 C39 119.9(3) . . ?
C43 C6 Ru1 72.39(17) . . ?
C39 C6 Ru1 70.42(17) . . ?
C43 C6 H6 120.1 . . ?
C39 C6 H6 120.1 . . ?
Ru1 C6 H6 129.5 . . ?
C14 C15 N3 107.5(3) . . ?
C14 C15 H15 126.2 . . ?
N3 C15 H15 126.2 . . ?
C39 C40 C41 115.8(3) . . ?
C39 C40 C45 124.8(3) . . ?
C41 C40 C45 119.4(4) . . ?
C39 C40 Ru1 69.43(17) . . ?
C41 C40 Ru1 69.35(17) . . ?
C45 C40 Ru1 131.1(2) . . ?
C35 C36 N5 106.8(3) . . ?
C35 C36 H36 126.6 . . ?
N5 C36 H36 126.6 . . ?
C6 C39 C40 122.3(3) . . ?
C6 C39 Ru1 71.67(17) . . ?
C40 C39 Ru1 72.91(17) . . ?
C6 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
Ru1 C39 H39 129.1 . . ?
C42 C41 C40 123.1(3) . . ?
C42 C41 Ru1 72.60(17) . . ?
C40 C41 Ru1 72.58(18) . . ?
C42 C41 H41 118.5 . . ?
C40 C41 H41 118.5 . . ?
Ru1 C41 H41 128.9 . . ?
C36 C35 N6 106.8(3) . . ?
C36 C35 H35 126.6 . . ?
N6 C35 H35 126.6 . . ?
C18 C17 N2 106.4(3) . . ?
C18 C17 H17 126.8 . . ?
N2 C17 H17 126.8 . . ?
C21 C20 N8 108.8(3) . . ?
C21 C20 H20 125.6 . . ?
N8 C20 H20 125.6 . . ?
N5 C8 N6 108.2(3) . . ?
N5 C8 H8 125.9 . . ?
N6 C8 H8 125.9 . . ?
C22 C38 C44 121.4(3) . . ?
C22 C38 C32 119.9(3) . . ?
C44 C38 C32 118.7(3) . . ?
C25 C24 C29 121.6(3) . . ?
C25 C24 C23 119.5(3) . . ?
C29 C24 C23 118.9(3) . . ?
C28 C29 C24 119.5(3) . . ?
C28 C29 C30 119.5(3) . . ?
C24 C29 C30 121.0(3) . . ?
N7 C23 C24 110.7(2) . . ?
N7 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
N7 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C17 C18 N1 108.8(3) . . ?
C17 C18 H18 125.6 . . ?
N1 C18 H18 125.6 . . ?
C43 C11 H11A 109.5 . . ?
C43 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C43 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C38 C22 C37 119.4(3) . . ?
C38 C22 C3 121.2(3) . . ?
C37 C22 C3 119.3(3) . . ?
C37 C19 C33 121.0(3) . . ?
C37 C19 C16 119.9(3) . . ?
C33 C19 C16 119.1(3) . . ?
C19 C33 C44 119.7(3) . . ?
C19 C33 C13 120.5(3) . . ?
C44 C33 C13 119.9(3) . . ?
C20 C21 N7 106.3(3) . . ?
C20 C21 H21 126.9 . . ?
N7 C21 H21 126.9 . . ?
C38 C44 C33 119.1(3) . . ?
C38 C44 C12 120.5(3) . . ?
C33 C44 C12 120.4(3) . . ?
C24 C25 C26 118.6(4) . . ?
C24 C25 C4 121.7(3) . . ?
C26 C25 C4 119.7(4) . . ?
C27 C26 C25 119.3(3) . . ?
C27 C26 C5 122.3(4) . . ?
C25 C26 C5 118.3(4) . . ?
C19 C37 C22 119.3(3) . . ?
C19 C37 C2 121.4(3) . . ?
C22 C37 C2 119.3(3) . . ?
C27 C28 C29 119.0(3) . . ?
C27 C28 C31 121.9(3) . . ?
C29 C28 C31 119.1(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Cl9 C51 Cl10 111.2(2) . . ?
Cl9 C51 H51A 109.4 . . ?
Cl10 C51 H51A 109.4 . . ?
Cl9 C51 H51B 109.4 . . ?
Cl10 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C33 C13 H13A 109.5 . . ?
C33 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C33 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C28 C27 C26 121.8(3) . . ?
C28 C27 C34 119.2(4) . . ?
C26 C27 C34 119.0(4) . . ?
N2 C16 C19 111.8(3) . . ?
N2 C16 H16A 109.3 . . ?
C19 C16 H16A 109.3 . . ?
N2 C16 H16B 109.3 . . ?
C19 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C46 C45 C40 116.0(4) . . ?
C46 C45 C47 113.0(4) . . ?
C40 C45 C47 107.3(3) . . ?
C46 C45 H45 106.7 . . ?
C40 C45 H45 106.7 . . ?
C47 C45 H45 106.7 . . ?
C44 C12 H12A 109.5 . . ?
C44 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C44 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C32 C38 111.2(2) . . ?
N3 C32 H32A 109.4 . . ?
C38 C32 H32A 109.4 . . ?
N3 C32 H32B 109.4 . . ?
C38 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C37 C2 H2A 109.5 . . ?
C37 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C37 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C25 C4 H4A 109.5 . . ?
C25 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C25 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N6 C34 C27 110.7(3) . . ?
N6 C34 H34A 109.5 . . ?
C27 C34 H34A 109.5 . . ?
N6 C34 H34B 109.5 . . ?
C27 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C26 C5 H5A 109.5 . . ?
C26 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C26 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C22 C3 H3A 109.5 . . ?
C22 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C22 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Cl7 C50 Cl8 111.2(3) . . ?
Cl7 C50 H50A 109.4 . . ?
Cl8 C50 H50A 109.4 . . ?
Cl7 C50 H50B 109.4 . . ?
Cl8 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Cl6 C49 Cl5 110.8(3) . . ?
Cl6 C49 H49A 109.5 . . ?
Cl5 C49 H49A 109.5 . . ?
Cl6 C49 H49B 109.5 . . ?
Cl5 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
Cl12 C48 Cl11 111.9(3) . . ?
Cl12 C48 H48A 109.2 . . ?
Cl11 C48 H48A 109.2 . . ?
Cl12 C48 H48B 109.2 . . ?
Cl11 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?

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
C20 N8 C7 N7 -0.4(3) . . . . ?
Ru1 N8 C7 N7 -173.99(19) . . . . ?
C21 N7 C7 N8 0.5(3) . . . . ?
C23 N7 C7 N8 179.3(3) . . . . ?
C15 N3 C9 N4 0.1(3) . . . . ?
C32 N3 C9 N4 179.3(3) . . . . ?
C14 N4 C9 N3 -0.4(3) . . . . ?
C1 N4 C9 N3 -178.7(2) . . . . ?
C9 N4 C1 N5 -96.6(3) . . . . ?
C14 N4 C1 N5 85.4(3) . . . . ?
C8 N5 C1 N4 106.9(3) . . . . ?
C36 N5 C1 N4 -74.4(3) . . . . ?
C9 N4 C14 C15 0.6(3) . . . . ?
C1 N4 C14 C15 178.9(3) . . . . ?
C6 C43 C42 C41 0.8(4) . . . . ?
C11 C43 C42 C41 179.7(3) . . . . ?
Ru1 C43 C42 C41 53.4(2) . . . . ?
C6 C43 C42 Ru1 -52.6(2) . . . . ?
C11 C43 C42 Ru1 126.3(3) . . . . ?
C18 N1 C10 N2 0.2(4) . . . . ?
Ru1 N1 C10 N2 171.3(2) . . . . ?
C17 N2 C10 N1 -0.5(4) . . . . ?
C16 N2 C10 N1 -178.5(3) . . . . ?
C42 C43 C6 C39 -1.1(4) . . . . ?
C11 C43 C6 C39 180.0(3) . . . . ?
Ru1 C43 C6 C39 -54.0(2) . . . . ?
C42 C43 C6 Ru1 52.9(2) . . . . ?
C11 C43 C6 Ru1 -126.0(3) . . . . ?
N4 C14 C15 N3 -0.5(3) . . . . ?
C9 N3 C15 C14 0.3(4) . . . . ?
C32 N3 C15 C14 -179.0(3) . . . . ?
C8 N5 C36 C35 0.5(3) . . . . ?
C1 N5 C36 C35 -178.5(3) . . . . ?
C43 C6 C39 C40 0.1(4) . . . . ?
Ru1 C6 C39 C40 -54.9(3) . . . . ?
C43 C6 C39 Ru1 54.9(2) . . . . ?
C41 C40 C39 C6 1.2(4) . . . . ?
C45 C40 C39 C6 -179.3(3) . . . . ?
Ru1 C40 C39 C6 54.3(3) . . . . ?
C41 C40 C39 Ru1 -53.1(2) . . . . ?
C45 C40 C39 Ru1 126.4(3) . . . . ?
C43 C42 C41 C40 0.5(4) . . . . ?
Ru1 C42 C41 C40 54.7(3) . . . . ?
C43 C42 C41 Ru1 -54.1(2) . . . . ?
C39 C40 C41 C42 -1.5(4) . . . . ?
C45 C40 C41 C42 178.9(3) . . . . ?
Ru1 C40 C41 C42 -54.7(3) . . . . ?
C39 C40 C41 Ru1 53.2(2) . . . . ?
C45 C40 C41 Ru1 -126.4(3) . . . . ?
N5 C36 C35 N6 0.0(3) . . . . ?
C8 N6 C35 C36 -0.4(4) . . . . ?
C34 N6 C35 C36 177.9(4) . . . . ?
C10 N2 C17 C18 0.7(4) . . . . ?
C16 N2 C17 C18 178.6(3) . . . . ?
C7 N8 C20 C21 0.0(3) . . . . ?
Ru1 N8 C20 C21 173.7(2) . . . . ?
C36 N5 C8 N6 -0.7(4) . . . . ?
C1 N5 C8 N6 178.2(3) . . . . ?
C35 N6 C8 N5 0.7(4) . . . . ?
C34 N6 C8 N5 -177.5(4) . . . . ?
C25 C24 C29 C28 -3.2(4) . . . . ?
C23 C24 C29 C28 174.8(3) . . . . ?
C25 C24 C29 C30 177.3(3) . . . . ?
C23 C24 C29 C30 -4.6(4) . . . . ?
C7 N7 C23 C24 -51.6(4) . . . . ?
C21 N7 C23 C24 126.9(3) . . . . ?
C25 C24 C23 N7 115.2(3) . . . . ?
C29 C24 C23 N7 -62.9(4) . . . . ?
N2 C17 C18 N1 -0.6(4) . . . . ?
C10 N1 C18 C17 0.3(4) . . . . ?
Ru1 N1 C18 C17 -170.3(2) . . . . ?
C44 C38 C22 C37 -1.7(4) . . . . ?
C32 C38 C22 C37 179.7(3) . . . . ?
C44 C38 C22 C3 173.8(3) . . . . ?
C32 C38 C22 C3 -4.8(4) . . . . ?
C37 C19 C33 C44 -0.9(4) . . . . ?
C16 C19 C33 C44 -179.7(3) . . . . ?
C37 C19 C33 C13 178.7(3) . . . . ?
C16 C19 C33 C13 -0.1(4) . . . . ?
N8 C20 C21 N7 0.3(4) . . . . ?
C7 N7 C21 C20 -0.5(4) . . . . ?
C23 N7 C21 C20 -179.2(3) . . . . ?
C22 C38 C44 C33 4.1(4) . . . . ?
C32 C38 C44 C33 -177.2(3) . . . . ?
C22 C38 C44 C12 -174.8(3) . . . . ?
C32 C38 C44 C12 3.9(4) . . . . ?
C19 C33 C44 C38 -2.8(4) . . . . ?
C13 C33 C44 C38 177.6(3) . . . . ?
C19 C33 C44 C12 176.1(3) . . . . ?
C13 C33 C44 C12 -3.5(4) . . . . ?
C29 C24 C25 C26 -0.3(4) . . . . ?
C23 C24 C25 C26 -178.4(3) . . . . ?
C29 C24 C25 C4 177.7(3) . . . . ?
C23 C24 C25 C4 -0.4(5) . . . . ?
C24 C25 C26 C27 1.7(5) . . . . ?
C4 C25 C26 C27 -176.4(3) . . . . ?
C24 C25 C26 C5 178.0(3) . . . . ?
C4 C25 C26 C5 0.0(5) . . . . ?
C33 C19 C37 C22 3.3(4) . . . . ?
C16 C19 C37 C22 -177.9(3) . . . . ?
C33 C19 C37 C2 -175.0(3) . . . . ?
C16 C19 C37 C2 3.8(4) . . . . ?
C38 C22 C37 C19 -2.0(4) . . . . ?
C3 C22 C37 C19 -177.6(3) . . . . ?
C38 C22 C37 C2 176.3(3) . . . . ?
C3 C22 C37 C2 0.7(4) . . . . ?
C24 C29 C28 C27 5.4(4) . . . . ?
C30 C29 C28 C27 -175.2(3) . . . . ?
C24 C29 C28 C31 -173.4(3) . . . . ?
C30 C29 C28 C31 6.0(4) . . . . ?
C29 C28 C27 C26 -4.1(5) . . . . ?
C31 C28 C27 C26 174.6(3) . . . . ?
C29 C28 C27 C34 176.7(3) . . . . ?
C31 C28 C27 C34 -4.6(5) . . . . ?
C25 C26 C27 C28 0.5(5) . . . . ?
C5 C26 C27 C28 -175.7(3) . . . . ?
C25 C26 C27 C34 179.8(3) . . . . ?
C5 C26 C27 C34 3.5(5) . . . . ?
C10 N2 C16 C19 33.0(5) . . . . ?
C17 N2 C16 C19 -144.6(3) . . . . ?
C37 C19 C16 N2 -112.5(3) . . . . ?
C33 C19 C16 N2 66.3(4) . . . . ?
C39 C40 C45 C46 -28.1(6) . . . . ?
C41 C40 C45 C46 151.4(4) . . . . ?
Ru1 C40 C45 C46 64.0(6) . . . . ?
C39 C40 C45 C47 99.3(5) . . . . ?
C41 C40 C45 C47 -81.2(5) . . . . ?
Ru1 C40 C45 C47 -168.6(4) . . . . ?
C9 N3 C32 C38 -6.2(5) . . . . ?
C15 N3 C32 C38 172.9(3) . . . . ?
C22 C38 C32 N3 87.2(4) . . . . ?
C44 C38 C32 N3 -91.4(4) . . . . ?
C8 N6 C34 C27 -5.9(6) . . . . ?
C35 N6 C34 C27 176.0(4) . . . . ?
C28 C27 C34 N6 97.9(4) . . . . ?
C26 C27 C34 N6 -81.3(5) . . . . ?

_refine_diff_density_max         1.800
_refine_diff_density_min         -1.577
_refine_diff_density_rms         0.103

# SQUEEZE RESULTS (Version =  31017)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.134 0.143 1453 88 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?



