# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 
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data_Complex1
_database_code_depnum_ccdc_archive 'CCDC 1444981'
_audit_update_record             
;
2016-01-01 deposited with the CCDC.
2016-04-01 downloaded from the CCDC.
;
_audit_creation_date             2015-06-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H64 Cl4 N2 P2 Ru2'
_chemical_formula_sum            'C72 H64 Cl4 N2 P2 Ru2'
_chemical_formula_weight         1363.13
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.3736(3)
_cell_length_b                   13.2432(4)
_cell_length_c                   13.7718(4)
_cell_angle_alpha                99.178(2)
_cell_angle_beta                 107.6360(10)
_cell_angle_gamma                97.263(2)
_cell_volume                     1748.98(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.8623
_exptl_absorpt_correction_T_min  0.7891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34259
_diffrn_reflns_point_group_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.926
_diffrn_reflns_theta_min         1.585
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.725
_reflns_Friedel_fraction_full    0.831
_reflns_Friedel_fraction_max     0.717
_reflns_number_gt                17802
_reflns_number_total             20628
_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       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.078
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 
;
 Flack x determined using 6743 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         20628
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0519P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1089
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Others
 Sof(C55B)=Sof(C56B)=Sof(H56B)=Sof(C58B)=Sof(H58B)=Sof(C59B)=Sof(H59B)=
 Sof(C60B)=Sof(H60B)=1-FVAR(1)
 Sof(C55A)=Sof(C56A)=Sof(H56A)=Sof(C58A)=Sof(H58A)=Sof(C59A)=Sof(H59A)=
 Sof(C60A)=Sof(H60A)=FVAR(1)
 Sof(C64B)=Sof(H64B)=Sof(C63B)=Sof(H63B)=Sof(C62B)=Sof(H62B)=Sof(C61B)=
 Sof(C66B)=Sof(H66B)=1-FVAR(2)
 Sof(C61A)=Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63A)=Sof(C64A)=Sof(H64A)=
 Sof(C66A)=Sof(H66A)=FVAR(2)
 Sof(C65B)=Sof(H65B)=1-FVAR(3)
 Sof(C65A)=Sof(H65A)=FVAR(3)
 Sof(C71B)=Sof(H71B)=Sof(C72B)=Sof(H72B)=Sof(C67B)=Sof(C68B)=Sof(H68B)=
 Sof(C69B)=Sof(H69B)=Sof(C70B)=Sof(H70B)=1-FVAR(4)
 Sof(C67A)=Sof(C68A)=Sof(H68A)=Sof(C69A)=Sof(H69A)=Sof(C70A)=Sof(H70A)=
 Sof(C71A)=Sof(H71A)=Sof(C72A)=Sof(H72A)=FVAR(4)
 Sof(P2B)=1-FVAR(5)
 Sof(P2A)=FVAR(5)
 Sof(C57B)=Sof(H57B)=1-FVAR(6)
 Sof(C57A)=Sof(H57A)=FVAR(6)
3.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), C1(H1A), C4(H4), C5(H5), C16(H16), C19(H19), C20(H20),
 C31(H31), C36(H36)
3.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B)
3.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45),
 C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54),
  C56A(H56A), C57A(H57A), C58A(H58A), C59A(H59A), C60A(H60A), C62A(H62A),
 C63A(H63A), C64A(H64A), C65A(H65A), C66A(H66A), C68A(H68A), C69A(H69A),
 C70A(H70A), C71A(H71A), C72A(H72A), C56B(H56B), C57B(H57B), C58B(H58B),
 C59B(H59B), C60B(H60B), C65B(H65B), C64B(H64B), C63B(H63B), C62B(H62B),
 C66B(H66B), C71B(H71B), C72B(H72B), C68B(H68B), C69B(H69B), C70B(H70B)
3.d Fitted hexagon refined as free rotating group:
 C65B(C64B,C63B,C62B,C61B,C66B), C71B(C72B,C67B,C68B,C69B,C70B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.22869(4) 0.47546(3) 0.54625(3) 0.01366(9) Uani 1 1 d . . . . .
Ru2 Ru -0.06268(4) 0.34161(3) 0.28956(2) 0.01087(9) Uani 1 1 d . . . . .
Cl1 Cl 0.40158(13) 0.46989(10) 0.46145(10) 0.0179(2) Uani 1 1 d . . . . .
Cl2 Cl 0.02492(13) 0.48064(10) 0.59836(10) 0.0178(2) Uani 1 1 d . . . . .
Cl3 Cl 0.07057(14) 0.51503(9) 0.38504(10) 0.0132(2) Uani 1 1 d . . . . .
Cl4 Cl 0.11508(14) 0.30271(10) 0.43259(10) 0.0146(3) Uani 1 1 d . . . . .
P1 P 0.35153(16) 0.40281(13) 0.67568(12) 0.0175(3) Uani 1 1 d . . . . .
N1 N -0.1959(5) 0.4090(4) 0.1781(4) 0.0160(10) Uani 1 1 d . . . . .
H1 H -0.2855 0.3588 0.1478 0.019 Uiso 1 1 calc R . . . .
N2 N -0.1977(4) 0.3864(3) 0.3719(3) 0.0134(8) Uani 1 1 d . . . . .
H2 H -0.1369 0.4220 0.4439 0.016 Uiso 1 1 calc R . . . .
C1 C -0.3035(5) 0.3040(4) 0.3854(4) 0.0161(9) Uani 1 1 d . . . . .
H1A H -0.3512 0.3391 0.4306 0.019 Uiso 1 1 calc R . . . .
C2 C -0.2328(5) 0.2245(4) 0.4393(4) 0.0171(10) Uani 1 1 d . . . . .
C3 C -0.1517(6) 0.1666(4) 0.3964(4) 0.0181(10) Uani 1 1 d . . . . .
C4 C -0.1323(5) 0.1779(3) 0.2959(4) 0.0156(9) Uani 1 1 d . . . . .
H4 H -0.0717 0.1309 0.2766 0.019 Uiso 1 1 calc R . . . .
C5 C -0.2282(5) 0.1981(4) 0.2074(4) 0.0145(9) Uani 1 1 d . . . . .
H5 H -0.2188 0.1628 0.1408 0.017 Uiso 1 1 calc R . . . .
C6 C -0.3698(5) 0.2102(4) 0.1968(4) 0.0161(9) Uani 1 1 d . . . . .
C7 C -0.4093(5) 0.2547(4) 0.2807(4) 0.0178(10) Uani 1 1 d . . . . .
C8 C -0.2445(6) 0.2116(4) 0.5352(4) 0.0202(10) Uani 1 1 d . . . . .
H8 H -0.2982 0.2513 0.5652 0.024 Uiso 1 1 calc R . . . .
C9 C -0.1786(6) 0.1417(4) 0.5867(5) 0.0267(12) Uani 1 1 d . . . . .
H9 H -0.1879 0.1328 0.6515 0.032 Uiso 1 1 calc R . . . .
C10 C -0.0984(7) 0.0842(5) 0.5434(5) 0.0277(12) Uani 1 1 d . . . . .
H10 H -0.0536 0.0355 0.5783 0.033 Uiso 1 1 calc R . . . .
C11 C -0.0844(6) 0.0981(4) 0.4504(4) 0.0202(10) Uani 1 1 d . . . . .
H11 H -0.0275 0.0601 0.4224 0.024 Uiso 1 1 calc R . . . .
C12 C -0.5483(6) 0.2598(5) 0.2636(5) 0.0277(13) Uani 1 1 d . . . . .
H12 H -0.5770 0.2875 0.3200 0.033 Uiso 1 1 calc R . . . .
C13 C -0.6457(6) 0.2239(6) 0.1630(6) 0.0435(19) Uani 1 1 d . . . . .
H13 H -0.7399 0.2271 0.1520 0.052 Uiso 1 1 calc R . . . .
C14 C -0.6048(6) 0.1843(6) 0.0807(5) 0.0409(17) Uani 1 1 d . . . . .
H14 H -0.6702 0.1622 0.0126 0.049 Uiso 1 1 calc R . . . .
C15 C -0.4682(6) 0.1767(4) 0.0974(5) 0.0264(12) Uani 1 1 d . . . . .
H15 H -0.4409 0.1483 0.0406 0.032 Uiso 1 1 calc R . . . .
C16 C -0.1503(5) 0.4293(4) 0.0874(4) 0.0152(9) Uani 1 1 d . . . . .
H16 H -0.2171 0.4671 0.0456 0.018 Uiso 1 1 calc R . . . .
C17 C -0.1591(5) 0.3253(4) 0.0192(4) 0.0169(10) Uani 1 1 d . . . . .
C18 C -0.0798(5) 0.2533(4) 0.0568(4) 0.0166(9) Uani 1 1 d . . . . .
C19 C 0.0171(5) 0.2719(4) 0.1650(4) 0.0157(9) Uani 1 1 d . . . . .
H19 H 0.0597 0.2102 0.1807 0.019 Uiso 1 1 calc R . . . .
C20 C 0.1038(5) 0.3656(4) 0.2184(4) 0.0158(10) Uani 1 1 d . . . . .
H20 H 0.1957 0.3571 0.2639 0.019 Uiso 1 1 calc R . . . .
C21 C 0.1079(5) 0.4641(4) 0.1797(4) 0.0156(9) Uani 1 1 d . . . . .
C22 C -0.0098(6) 0.4960(4) 0.1222(4) 0.0175(10) Uani 1 1 d . . . . .
C23 C -0.2508(6) 0.3007(5) -0.0827(4) 0.0233(11) Uani 1 1 d . . . . .
H23 H -0.3041 0.3501 -0.1080 0.028 Uiso 1 1 calc R . . . .
C24 C -0.2655(6) 0.2049(5) -0.1483(4) 0.0280(13) Uani 1 1 d . . . . .
H24 H -0.3297 0.1884 -0.2170 0.034 Uiso 1 1 calc R . . . .
C25 C -0.1852(7) 0.1344(4) -0.1116(5) 0.0273(13) Uani 1 1 d . . . . .
H25 H -0.1920 0.0696 -0.1558 0.033 Uiso 1 1 calc R . . . .
C26 C -0.0941(6) 0.1584(4) -0.0095(5) 0.0215(11) Uani 1 1 d . . . . .
H26 H -0.0406 0.1090 0.0153 0.026 Uiso 1 1 calc R . . . .
C27 C 0.0025(6) 0.5946(4) 0.0985(4) 0.0198(10) Uani 1 1 d . . . . .
H27 H -0.0776 0.6180 0.0618 0.024 Uiso 1 1 calc R . . . .
C28 C 0.1308(6) 0.6590(4) 0.1281(4) 0.0234(11) Uani 1 1 d . . . . .
H28 H 0.1380 0.7255 0.1104 0.028 Uiso 1 1 calc R . . . .
C29 C 0.2491(6) 0.6260(4) 0.1840(4) 0.0235(11) Uani 1 1 d . . . . .
H29 H 0.3372 0.6690 0.2037 0.028 Uiso 1 1 calc R . . . .
C30 C 0.2350(5) 0.5302(4) 0.2096(4) 0.0205(10) Uani 1 1 d . . . . .
H30 H 0.3147 0.5083 0.2490 0.025 Uiso 1 1 calc R . . . .
C31 C -0.2223(5) 0.5029(4) 0.2402(4) 0.0160(9) Uani 1 1 d . . . . .
H31 H -0.1333 0.5533 0.2740 0.019 Uiso 1 1 calc R . . . .
C32 C -0.3302(6) 0.5603(4) 0.1800(4) 0.0220(11) Uani 1 1 d . . . . .
H32A H -0.4221 0.5146 0.1526 0.026 Uiso 1 1 calc R . . . .
H32B H -0.3057 0.5799 0.1205 0.026 Uiso 1 1 calc R . . . .
C33 C -0.3325(6) 0.6586(4) 0.2561(5) 0.0251(12) Uani 1 1 d . . . . .
H33A H -0.2427 0.7064 0.2777 0.030 Uiso 1 1 calc R . . . .
H33B H -0.4045 0.6949 0.2199 0.030 Uiso 1 1 calc R . . . .
C34 C -0.3607(6) 0.6328(4) 0.3530(5) 0.0253(12) Uani 1 1 d . . . . .
H34A H -0.4577 0.5972 0.3328 0.030 Uiso 1 1 calc R . . . .
H34B H -0.3485 0.6985 0.4033 0.030 Uiso 1 1 calc R . . . .
C35 C -0.2652(6) 0.5627(4) 0.4069(4) 0.0194(10) Uani 1 1 d . . . . .
H35A H -0.1694 0.6018 0.4383 0.023 Uiso 1 1 calc R . . . .
H35B H -0.2955 0.5404 0.4631 0.023 Uiso 1 1 calc R . . . .
C36 C -0.2718(5) 0.4683(4) 0.3260(4) 0.0153(9) Uani 1 1 d . . . . .
H36 H -0.3711 0.4352 0.2925 0.018 Uiso 1 1 calc R . . . .
C37 C 0.3611(5) 0.2657(4) 0.6302(4) 0.0214(11) Uani 1 1 d . . . . .
C38 C 0.3866(5) 0.2362(4) 0.5362(4) 0.0223(11) Uani 1 1 d . . . . .
H38 H 0.3986 0.2867 0.4963 0.027 Uiso 1 1 calc R . . . .
C39 C 0.3946(6) 0.1334(5) 0.5010(5) 0.0296(13) Uani 1 1 d . . . . .
H39 H 0.4127 0.1149 0.4375 0.036 Uiso 1 1 calc R . . . .
C40 C 0.3767(8) 0.0584(5) 0.5562(6) 0.0446(19) Uani 1 1 d . . . . .
H40 H 0.3801 -0.0119 0.5306 0.054 Uiso 1 1 calc R . . . .
C41 C 0.3536(9) 0.0868(6) 0.6502(7) 0.054(2) Uani 1 1 d . . . . .
H41 H 0.3413 0.0354 0.6891 0.065 Uiso 1 1 calc R . . . .
C42 C 0.3482(8) 0.1907(5) 0.6885(6) 0.0370(15) Uani 1 1 d . . . . .
H42 H 0.3358 0.2096 0.7541 0.044 Uiso 1 1 calc R . . . .
C43 C 0.2845(5) 0.3857(4) 0.7830(4) 0.0197(10) Uani 1 1 d . . . . .
C44 C 0.1461(6) 0.3406(4) 0.7538(5) 0.0242(12) Uani 1 1 d . . . . .
H44 H 0.0918 0.3216 0.6821 0.029 Uiso 1 1 calc R . . . .
C45 C 0.0869(6) 0.3232(5) 0.8292(5) 0.0308(14) Uani 1 1 d . . . . .
H45 H -0.0079 0.2930 0.8089 0.037 Uiso 1 1 calc R . . . .
C46 C 0.1663(7) 0.3498(5) 0.9344(5) 0.0379(16) Uani 1 1 d . . . . .
H46 H 0.1261 0.3371 0.9858 0.045 Uiso 1 1 calc R . . . .
C47 C 0.3019(8) 0.3943(6) 0.9632(5) 0.0421(18) Uani 1 1 d . . . . .
H47 H 0.3552 0.4150 1.0350 0.051 Uiso 1 1 calc R . . . .
C48 C 0.3628(7) 0.4094(5) 0.8883(5) 0.0327(15) Uani 1 1 d . . . . .
H48 H 0.4586 0.4361 0.9092 0.039 Uiso 1 1 calc R . . . .
C49 C 0.5355(5) 0.4611(5) 0.7398(4) 0.0223(11) Uani 1 1 d . . . . .
C50 C 0.5767(6) 0.5508(5) 0.8208(5) 0.0313(14) Uani 1 1 d . . . . .
H50 H 0.5104 0.5790 0.8462 0.038 Uiso 1 1 calc R . . . .
C51 C 0.7155(6) 0.5976(6) 0.8632(5) 0.0351(16) Uani 1 1 d . . . . .
H51 H 0.7443 0.6563 0.9194 0.042 Uiso 1 1 calc R . . . .
C52 C 0.8113(6) 0.5590(6) 0.8239(5) 0.0357(16) Uani 1 1 d . . . . .
H52 H 0.9055 0.5916 0.8532 0.043 Uiso 1 1 calc R . . . .
C53 C 0.7717(6) 0.4740(6) 0.7428(5) 0.0314(14) Uani 1 1 d . . . . .
H53 H 0.8378 0.4484 0.7154 0.038 Uiso 1 1 calc R . . . .
C54 C 0.6332(6) 0.4254(5) 0.7009(4) 0.0277(13) Uani 1 1 d . . . . .
H54 H 0.6058 0.3668 0.6447 0.033 Uiso 1 1 calc R . . . .
P2A P 0.326(2) 0.6422(10) 0.6260(11) 0.009(2) Uani 0.36(8) 1 d . . P A 1
C55A C 0.3304(8) 0.6874(5) 0.7653(6) 0.0177(15) Uiso 0.709(8) 1 d . . P A 1
C56A C 0.4206(9) 0.7781(7) 0.8287(7) 0.0303(19) Uiso 0.709(8) 1 d . . P A 1
H56A H 0.4736 0.8208 0.8000 0.036 Uiso 0.709(8) 1 calc R . P A 1
C57A C 0.4329(10) 0.8057(7) 0.9322(8) 0.033(2) Uiso 0.710(15) 1 d . . P A 1
H57A H 0.4948 0.8673 0.9742 0.040 Uiso 0.710(15) 1 calc R . P A 1
C58A C 0.3561(10) 0.7449(7) 0.9764(8) 0.035(2) Uiso 0.709(8) 1 d . . P A 1
H58A H 0.3666 0.7643 1.0482 0.042 Uiso 0.709(8) 1 calc R . P A 1
C59A C 0.2661(9) 0.6575(6) 0.9162(7) 0.0251(17) Uiso 0.709(8) 1 d . . P A 1
H59A H 0.2132 0.6160 0.9459 0.030 Uiso 0.709(8) 1 calc R . P A 1
C60A C 0.2510(9) 0.6281(7) 0.8086(7) 0.0168(17) Uiso 0.709(8) 1 d . . P A 1
H60A H 0.1866 0.5679 0.7664 0.020 Uiso 0.709(8) 1 calc R . P A 1
C61A C 0.1984(8) 0.7215(6) 0.5603(7) 0.0198(16) Uiso 0.704(12) 1 d . . P A 1
C62A C 0.0961(9) 0.7530(6) 0.5960(7) 0.0245(18) Uiso 0.704(12) 1 d . . P A 1
H62A H 0.0888 0.7384 0.6596 0.029 Uiso 0.704(12) 1 calc R . P A 1
C63A C 0.0033(11) 0.8064(8) 0.5380(8) 0.039(2) Uiso 0.704(12) 1 d . . P A 1
H63A H -0.0671 0.8287 0.5622 0.047 Uiso 0.704(12) 1 calc R . P A 1
C64A C 0.0149(12) 0.8276(9) 0.4407(9) 0.039(3) Uiso 0.704(12) 1 d . . P A 1
H64A H -0.0474 0.8639 0.4006 0.047 Uiso 0.704(12) 1 calc R . P A 1
C65A C 0.1153(10) 0.7950(7) 0.4082(8) 0.035(3) Uiso 0.72(2) 1 d . . P A 1
H65A H 0.1245 0.8093 0.3450 0.042 Uiso 0.72(2) 1 calc R . P A 1
C66A C 0.2046(10) 0.7414(7) 0.4651(7) 0.0276(19) Uiso 0.704(12) 1 d . . P A 1
H66A H 0.2725 0.7172 0.4390 0.033 Uiso 0.704(12) 1 calc R . P A 1
C67A C 0.4856(10) 0.7120(8) 0.6262(8) 0.0153(19) Uiso 0.579(19) 1 d . . P A 1
C68A C 0.4979(11) 0.8176(8) 0.6271(9) 0.024(2) Uiso 0.579(19) 1 d . . P A 1
H68A H 0.4204 0.8502 0.6224 0.029 Uiso 0.579(19) 1 calc R . P A 1
C69A C 0.6243(12) 0.8768(9) 0.6350(9) 0.030(3) Uiso 0.579(19) 1 d . . P A 1
H69A H 0.6335 0.9489 0.6342 0.036 Uiso 0.579(19) 1 calc R . P A 1
C70A C 0.7405(12) 0.8238(9) 0.6443(9) 0.030(3) Uiso 0.579(19) 1 d . . P A 1
H70A H 0.8288 0.8619 0.6537 0.035 Uiso 0.579(19) 1 calc R . P A 1
C71A C 0.7223(11) 0.7195(9) 0.6397(8) 0.023(2) Uiso 0.579(19) 1 d . . P A 1
H71A H 0.7980 0.6853 0.6422 0.027 Uiso 0.579(19) 1 calc R . P A 1
C72A C 0.5979(10) 0.6615(9) 0.6314(8) 0.0175(19) Uiso 0.579(19) 1 d . . P A 1
H72A H 0.5884 0.5888 0.6294 0.021 Uiso 0.579(19) 1 calc R . P A 1
P2B P 0.298(3) 0.6503(12) 0.6248(8) 0.026(2) Uani 0.64(8) 1 d . . P A 2
C55B C 0.237(2) 0.7154(14) 0.7339(15) 0.021(4) Uiso 0.291(8) 1 d . . P A 2
C56B C 0.2135(19) 0.8127(13) 0.7521(14) 0.019(4) Uiso 0.291(8) 1 d . . P A 2
H56B H 0.2239 0.8572 0.7062 0.022 Uiso 0.291(8) 1 calc R . P A 2
C57B C 0.172(2) 0.8516(18) 0.8419(19) 0.036(6) Uiso 0.290(15) 1 d . . P A 2
H57B H 0.1428 0.9167 0.8505 0.043 Uiso 0.290(15) 1 calc R . P A 2
C58B C 0.177(2) 0.7894(15) 0.9119(17) 0.028(4) Uiso 0.291(8) 1 d . . P A 2
H58B H 0.1612 0.8152 0.9748 0.033 Uiso 0.291(8) 1 calc R . P A 2
C59B C 0.2043(18) 0.6910(13) 0.8952(14) 0.016(3) Uiso 0.291(8) 1 d . . P A 2
H59B H 0.1979 0.6460 0.9415 0.019 Uiso 0.291(8) 1 calc R . P A 2
C60B C 0.243(2) 0.6585(19) 0.8060(19) 0.022(5) Uiso 0.291(8) 1 d . . P A 2
H60B H 0.2731 0.5940 0.7976 0.026 Uiso 0.291(8) 1 calc R . P A 2
C65B C 0.1698(14) 0.8089(11) 0.3733(10) 0.030(6) Uiso 0.28(2) 1 d . . P A 2
H65B H 0.2059 0.8287 0.3220 0.035 Uiso 0.28(2) 1 calc R . P A 2
C64B C 0.0435(13) 0.8315(11) 0.3758(10) 0.040(6) Uiso 0.296(12) 1 d G . P A 2
H64B H -0.0068 0.8667 0.3262 0.048 Uiso 0.296(12) 1 calc R . P A 2
C63B C -0.0094(11) 0.8026(11) 0.4509(11) 0.020(4) Uiso 0.296(12) 1 d G . P A 2
H63B H -0.0957 0.8180 0.4526 0.024 Uiso 0.296(12) 1 calc R . P A 2
C62B C 0.0642(12) 0.7511(10) 0.5234(10) 0.034(5) Uiso 0.296(12) 1 d G . P A 2
H62B H 0.0281 0.7313 0.5747 0.041 Uiso 0.296(12) 1 calc R . P A 2
C61B C 0.1905(11) 0.7285(9) 0.5209(9) 0.010(3) Uiso 0.296(12) 1 d G . P A 2
C66B C 0.2434(10) 0.7574(10) 0.4458(10) 0.017(4) Uiso 0.296(12) 1 d G . P A 2
H66B H 0.3297 0.7420 0.4441 0.020 Uiso 0.296(12) 1 calc R . P A 2
C71B C 0.7015(9) 0.7463(8) 0.6502(8) 0.016(3) Uiso 0.421(19) 1 d . . P A 2
H71B H 0.7771 0.7140 0.6468 0.019 Uiso 0.421(19) 1 calc R . P A 2
C72B C 0.5748(10) 0.6858(6) 0.6358(7) 0.014(3) Uiso 0.421(19) 1 d G . P A 2
H72B H 0.5639 0.6121 0.6225 0.017 Uiso 0.421(19) 1 calc R . P A 2
C67B C 0.4642(8) 0.7332(8) 0.6409(9) 0.015(3) Uiso 0.421(19) 1 d G . P A 2
C68B C 0.4802(9) 0.8411(8) 0.6603(11) 0.038(4) Uiso 0.421(19) 1 d G . P A 2
H68B H 0.4046 0.8735 0.6637 0.045 Uiso 0.421(19) 1 calc R . P A 2
C69B C 0.6068(10) 0.9016(7) 0.6747(12) 0.049(5) Uiso 0.421(19) 1 d G . P A 2
H69B H 0.6177 0.9754 0.6880 0.058 Uiso 0.421(19) 1 calc R . P A 2
C70B C 0.7174(8) 0.8542(7) 0.6697(9) 0.024(3) Uiso 0.421(19) 1 d G . P A 2
H70B H 0.8040 0.8956 0.6795 0.029 Uiso 0.421(19) 1 calc R . 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
Ru1 Cl1 2.4210(12) . ?
Ru1 Cl2 2.4347(12) . ?
Ru1 Cl3 2.5052(14) . ?
Ru1 Cl4 2.4761(14) . ?
Ru1 P1 2.2819(16) . ?
Ru1 P2A 2.257(15) . ?
Ru1 P2B 2.315(13) . ?
Ru2 Cl3 2.4590(13) . ?
Ru2 Cl4 2.4309(14) . ?
Ru2 N1 2.128(5) . ?
Ru2 N2 2.135(4) . ?
Ru2 C4 2.221(4) . ?
Ru2 C5 2.269(5) . ?
Ru2 C19 2.243(5) . ?
Ru2 C20 2.243(4) . ?
P1 C37 1.849(6) . ?
P1 C43 1.847(5) . ?
P1 C49 1.845(6) . ?
N1 H1 1.0000 . ?
N1 C16 1.513(6) . ?
N1 C31 1.496(6) . ?
N2 H2 1.0000 . ?
N2 C1 1.522(6) . ?
N2 C36 1.517(6) . ?
C1 H1A 1.0000 . ?
C1 C2 1.521(7) . ?
C1 C7 1.506(7) . ?
C2 C3 1.402(7) . ?
C2 C8 1.397(7) . ?
C3 C4 1.485(7) . ?
C3 C11 1.387(7) . ?
C4 H4 1.0000 . ?
C4 C5 1.408(8) . ?
C5 H5 1.0000 . ?
C5 C6 1.464(7) . ?
C6 C7 1.408(7) . ?
C6 C15 1.399(8) . ?
C7 C12 1.402(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.409(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(8) . ?
C15 H15 0.9500 . ?
C16 H16 1.0000 . ?
C16 C17 1.513(7) . ?
C16 C22 1.500(7) . ?
C17 C18 1.398(7) . ?
C17 C23 1.396(8) . ?
C18 C19 1.484(7) . ?
C18 C26 1.392(7) . ?
C19 H19 1.0000 . ?
C19 C20 1.384(7) . ?
C20 H20 1.0000 . ?
C20 C21 1.487(7) . ?
C21 C22 1.396(7) . ?
C21 C30 1.392(7) . ?
C22 C27 1.395(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.392(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.400(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.371(7) . ?
C30 H30 0.9500 . ?
C31 H31 1.0000 . ?
C31 C32 1.540(7) . ?
C31 C36 1.533(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.543(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.529(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.551(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.516(7) . ?
C36 H36 1.0000 . ?
C37 C38 1.404(7) . ?
C37 C42 1.391(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.371(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.408(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(7) . ?
C43 C48 1.392(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.391(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.364(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.413(9) . ?
C49 C54 1.381(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.396(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.381(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.374(10) . ?
C53 H53 0.9500 . ?
C53 C54 1.399(8) . ?
C54 H54 0.9500 . ?
P2A C55A 1.901(18) . ?
P2A C61A 1.897(17) . ?
P2A C67A 1.79(2) . ?
C55A C56A 1.403(11) . ?
C55A C60A 1.390(11) . ?
C56A H56A 0.9500 . ?
C56A C57A 1.375(12) . ?
C57A H57A 0.9500 . ?
C57A C58A 1.394(12) . ?
C58A H58A 0.9500 . ?
C58A C59A 1.360(12) . ?
C59A H59A 0.9500 . ?
C59A C60A 1.425(12) . ?
C60A H60A 0.9500 . ?
C61A C62A 1.380(11) . ?
C61A C66A 1.396(12) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.397(13) . ?
C63A H63A 0.9500 . ?
C63A C64A 1.447(15) . ?
C64A H64A 0.9500 . ?
C64A C65A 1.343(14) . ?
C65A H65A 0.9500 . ?
C65A C66A 1.371(13) . ?
C66A H66A 0.9500 . ?
C67A C68A 1.387(13) . ?
C67A C72A 1.404(14) . ?
C68A H68A 0.9500 . ?
C68A C69A 1.404(14) . ?
C69A H69A 0.9500 . ?
C69A C70A 1.452(16) . ?
C70A H70A 0.9500 . ?
C70A C71A 1.359(14) . ?
C71A H71A 0.9500 . ?
C71A C72A 1.378(12) . ?
C72A H72A 0.9500 . ?
P2B C55B 1.92(3) . ?
P2B C61B 2.04(3) . ?
P2B C67B 1.855(17) . ?
C55B C56B 1.34(2) . ?
C55B C60B 1.33(3) . ?
C56B H56B 0.9500 . ?
C56B C57B 1.47(3) . ?
C57B H57B 0.9500 . ?
C57B C58B 1.36(3) . ?
C58B H58B 0.9500 . ?
C58B C59B 1.37(3) . ?
C59B H59B 0.9500 . ?
C59B C60B 1.42(3) . ?
C60B H60B 0.9500 . ?
C65B H65B 0.9500 . ?
C65B C64B 1.3900 . ?
C65B C66B 1.3900 . ?
C64B H64B 0.9500 . ?
C64B C63B 1.3900 . ?
C63B H63B 0.9500 . ?
C63B C62B 1.3900 . ?
C62B H62B 0.9500 . ?
C62B C61B 1.3900 . ?
C61B C66B 1.3900 . ?
C66B H66B 0.9500 . ?
C71B H71B 0.9500 . ?
C71B C72B 1.3900 . ?
C71B C70B 1.3900 . ?
C72B H72B 0.9500 . ?
C72B C67B 1.3900 . ?
C67B C68B 1.3900 . ?
C68B H68B 0.9500 . ?
C68B C69B 1.3900 . ?
C69B H69B 0.9500 . ?
C69B C70B 1.3900 . ?
C70B H70B 0.9500 . ?

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
Cl1 Ru1 Cl2 169.00(5) . . ?
Cl1 Ru1 Cl3 88.34(4) . . ?
Cl1 Ru1 Cl4 86.37(4) . . ?
Cl2 Ru1 Cl3 80.91(4) . . ?
Cl2 Ru1 Cl4 88.64(4) . . ?
Cl4 Ru1 Cl3 75.40(4) . . ?
P1 Ru1 Cl1 91.77(5) . . ?
P1 Ru1 Cl2 98.22(5) . . ?
P1 Ru1 Cl3 167.55(5) . . ?
P1 Ru1 Cl4 92.18(5) . . ?
P1 Ru1 P2B 100.6(5) . . ?
P2A Ru1 Cl1 89.4(5) . . ?
P2A Ru1 Cl2 94.1(5) . . ?
P2A Ru1 Cl3 96.4(3) . . ?
P2A Ru1 Cl4 170.9(3) . . ?
P2A Ru1 P1 96.1(3) . . ?
P2B Ru1 Cl1 95.7(5) . . ?
P2B Ru1 Cl2 87.1(6) . . ?
P2B Ru1 Cl3 91.8(5) . . ?
P2B Ru1 Cl4 167.0(6) . . ?
Cl4 Ru2 Cl3 77.07(5) . . ?
N1 Ru2 Cl3 90.71(14) . . ?
N1 Ru2 Cl4 167.77(14) . . ?
N1 Ru2 N2 79.93(17) . . ?
N1 Ru2 C4 117.9(2) . . ?
N1 Ru2 C5 81.69(19) . . ?
N1 Ru2 C19 88.85(18) . . ?
N1 Ru2 C20 91.57(19) . . ?
N2 Ru2 Cl3 81.63(12) . . ?
N2 Ru2 Cl4 98.59(12) . . ?
N2 Ru2 C4 88.02(16) . . ?
N2 Ru2 C5 85.89(16) . . ?
N2 Ru2 C19 162.30(17) . . ?
N2 Ru2 C20 156.44(17) . . ?
C4 Ru2 Cl3 147.38(14) . . ?
C4 Ru2 Cl4 74.02(15) . . ?
C4 Ru2 C5 36.52(19) . . ?
C4 Ru2 C19 85.18(18) . . ?
C4 Ru2 C20 115.22(18) . . ?
C5 Ru2 Cl3 166.37(12) . . ?
C5 Ru2 Cl4 110.39(14) . . ?
C19 Ru2 Cl3 112.39(13) . . ?
C19 Ru2 Cl4 95.22(14) . . ?
C19 Ru2 C5 78.93(17) . . ?
C20 Ru2 Cl3 76.52(14) . . ?
C20 Ru2 Cl4 85.09(15) . . ?
C20 Ru2 C5 114.79(18) . . ?
C20 Ru2 C19 35.95(18) . . ?
Ru2 Cl3 Ru1 102.30(5) . . ?
Ru2 Cl4 Ru1 103.97(5) . . ?
C37 P1 Ru1 113.30(19) . . ?
C43 P1 Ru1 118.55(19) . . ?
C43 P1 C37 98.6(2) . . ?
C49 P1 Ru1 117.06(18) . . ?
C49 P1 C37 101.3(3) . . ?
C49 P1 C43 105.2(2) . . ?
Ru2 N1 H1 106.6 . . ?
C16 N1 Ru2 116.5(3) . . ?
C16 N1 H1 106.6 . . ?
C31 N1 Ru2 105.2(3) . . ?
C31 N1 H1 106.6 . . ?
C31 N1 C16 114.7(4) . . ?
Ru2 N2 H2 105.8 . . ?
C1 N2 Ru2 120.0(3) . . ?
C1 N2 H2 105.8 . . ?
C36 N2 Ru2 110.1(3) . . ?
C36 N2 H2 105.8 . . ?
C36 N2 C1 108.2(4) . . ?
N2 C1 H1A 108.3 . . ?
C2 C1 N2 110.3(4) . . ?
C2 C1 H1A 108.3 . . ?
C7 C1 N2 109.3(4) . . ?
C7 C1 H1A 108.3 . . ?
C7 C1 C2 112.3(4) . . ?
C3 C2 C1 121.1(4) . . ?
C8 C2 C1 119.5(4) . . ?
C8 C2 C3 119.3(5) . . ?
C2 C3 C4 122.2(5) . . ?
C11 C3 C2 119.2(4) . . ?
C11 C3 C4 118.6(4) . . ?
Ru2 C4 H4 111.9 . . ?
C3 C4 Ru2 113.4(3) . . ?
C3 C4 H4 111.9 . . ?
C5 C4 Ru2 73.6(3) . . ?
C5 C4 C3 127.9(4) . . ?
C5 C4 H4 111.9 . . ?
Ru2 C5 H5 112.7 . . ?
C4 C5 Ru2 69.9(3) . . ?
C4 C5 H5 112.7 . . ?
C4 C5 C6 125.7(4) . . ?
C6 C5 Ru2 116.3(3) . . ?
C6 C5 H5 112.7 . . ?
C7 C6 C5 123.1(5) . . ?
C15 C6 C5 117.3(4) . . ?
C15 C6 C7 119.6(5) . . ?
C6 C7 C1 121.1(4) . . ?
C12 C7 C1 119.8(5) . . ?
C12 C7 C6 118.9(5) . . ?
C2 C8 H8 119.7 . . ?
C9 C8 C2 120.5(5) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(5) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(5) . . ?
C11 C10 H10 120.1 . . ?
C3 C11 H11 119.4 . . ?
C10 C11 C3 121.3(5) . . ?
C10 C11 H11 119.4 . . ?
C7 C12 H12 119.9 . . ?
C7 C12 C13 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(6) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.9(6) . . ?
C15 C14 H14 120.0 . . ?
C6 C15 H15 119.5 . . ?
C14 C15 C6 121.0(5) . . ?
C14 C15 H15 119.5 . . ?
N1 C16 H16 107.9 . . ?
C17 C16 N1 108.1(4) . . ?
C17 C16 H16 107.9 . . ?
C22 C16 N1 112.4(4) . . ?
C22 C16 H16 107.9 . . ?
C22 C16 C17 112.6(4) . . ?
C18 C17 C16 121.5(5) . . ?
C23 C17 C16 118.9(5) . . ?
C23 C17 C18 119.7(5) . . ?
C17 C18 C19 123.2(5) . . ?
C26 C18 C17 118.6(5) . . ?
C26 C18 C19 118.2(5) . . ?
Ru2 C19 H19 112.8 . . ?
C18 C19 Ru2 115.4(3) . . ?
C18 C19 H19 112.8 . . ?
C20 C19 Ru2 72.0(3) . . ?
C20 C19 C18 124.6(5) . . ?
C20 C19 H19 112.8 . . ?
Ru2 C20 H20 113.4 . . ?
C19 C20 Ru2 72.0(3) . . ?
C19 C20 H20 113.4 . . ?
C19 C20 C21 125.6(5) . . ?
C21 C20 Ru2 111.9(3) . . ?
C21 C20 H20 113.4 . . ?
C22 C21 C20 123.1(4) . . ?
C30 C21 C20 117.4(5) . . ?
C30 C21 C22 119.3(5) . . ?
C21 C22 C16 122.4(4) . . ?
C27 C22 C16 118.6(5) . . ?
C27 C22 C21 119.0(5) . . ?
C17 C23 H23 119.4 . . ?
C17 C23 C24 121.3(6) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 119.0(6) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(5) . . ?
C26 C25 H25 120.1 . . ?
C18 C26 C25 121.5(6) . . ?
C18 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C22 C27 H27 119.6 . . ?
C28 C27 C22 120.8(5) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.1(5) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.6(5) . . ?
C30 C29 H29 120.7 . . ?
C21 C30 H30 118.9 . . ?
C29 C30 C21 122.3(5) . . ?
C29 C30 H30 118.9 . . ?
N1 C31 H31 108.3 . . ?
N1 C31 C32 116.4(4) . . ?
N1 C31 C36 107.9(4) . . ?
C32 C31 H31 108.3 . . ?
C36 C31 H31 108.3 . . ?
C36 C31 C32 107.2(4) . . ?
C31 C32 H32A 110.1 . . ?
C31 C32 H32B 110.1 . . ?
C31 C32 C33 107.8(5) . . ?
H32A C32 H32B 108.5 . . ?
C33 C32 H32A 110.1 . . ?
C33 C32 H32B 110.1 . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 C32 112.2(5) . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C33 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
C33 C34 C35 113.1(4) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C34 C35 H35A 110.0 . . ?
C34 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
C36 C35 C34 108.5(4) . . ?
C36 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
N2 C36 C31 112.7(4) . . ?
N2 C36 H36 106.8 . . ?
C31 C36 H36 106.8 . . ?
C35 C36 N2 113.5(4) . . ?
C35 C36 C31 109.9(4) . . ?
C35 C36 H36 106.8 . . ?
C38 C37 P1 119.7(4) . . ?
C42 C37 P1 121.7(5) . . ?
C42 C37 C38 118.5(5) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.5(5) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(6) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 120.5 . . ?
C39 C40 C41 118.9(6) . . ?
C41 C40 H40 120.5 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.8(6) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 C41 120.0(6) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 P1 116.1(4) . . ?
C48 C43 P1 125.1(4) . . ?
C48 C43 C44 118.7(5) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(6) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(6) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.7(5) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.5(6) . . ?
C48 C47 H47 119.7 . . ?
C43 C48 H48 119.7 . . ?
C47 C48 C43 120.6(6) . . ?
C47 C48 H48 119.7 . . ?
C50 C49 P1 120.5(4) . . ?
C54 C49 P1 120.2(5) . . ?
C54 C49 C50 118.8(5) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.4(6) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.4(6) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.6(5) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.3 . . ?
C52 C53 C54 119.5(6) . . ?
C54 C53 H53 120.3 . . ?
C49 C54 C53 121.2(6) . . ?
C49 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C55A P2A Ru1 117.9(7) . . ?
C61A P2A Ru1 104.6(8) . . ?
C61A P2A C55A 98.5(9) . . ?
C67A P2A Ru1 126.7(11) . . ?
C67A P2A C55A 102.6(9) . . ?
C67A P2A C61A 101.9(7) . . ?
C56A C55A P2A 120.5(7) . . ?
C60A C55A P2A 120.9(8) . . ?
C60A C55A C56A 118.6(7) . . ?
C55A C56A H56A 119.8 . . ?
C57A C56A C55A 120.5(8) . . ?
C57A C56A H56A 119.8 . . ?
C56A C57A H57A 119.5 . . ?
C56A C57A C58A 121.0(9) . . ?
C58A C57A H57A 119.5 . . ?
C57A C58A H58A 120.2 . . ?
C59A C58A C57A 119.7(9) . . ?
C59A C58A H58A 120.2 . . ?
C58A C59A H59A 119.9 . . ?
C58A C59A C60A 120.1(8) . . ?
C60A C59A H59A 119.9 . . ?
C55A C60A C59A 120.1(8) . . ?
C55A C60A H60A 119.9 . . ?
C59A C60A H60A 119.9 . . ?
C62A C61A P2A 124.7(9) . . ?
C62A C61A C66A 119.0(8) . . ?
C66A C61A P2A 116.1(8) . . ?
C61A C62A H62A 120.2 . . ?
C61A C62A C63A 119.6(8) . . ?
C63A C62A H62A 120.2 . . ?
C62A C63A H63A 120.2 . . ?
C62A C63A C64A 119.7(9) . . ?
C64A C63A H63A 120.2 . . ?
C63A C64A H64A 120.5 . . ?
C65A C64A C63A 118.9(10) . . ?
C65A C64A H64A 120.5 . . ?
C64A C65A H65A 119.5 . . ?
C64A C65A C66A 120.9(10) . . ?
C66A C65A H65A 119.5 . . ?
C61A C66A H66A 119.1 . . ?
C65A C66A C61A 121.8(9) . . ?
C65A C66A H66A 119.1 . . ?
C68A C67A P2A 118.6(9) . . ?
C68A C67A C72A 121.0(8) . . ?
C72A C67A P2A 120.3(8) . . ?
C67A C68A H68A 119.8 . . ?
C67A C68A C69A 120.4(10) . . ?
C69A C68A H68A 119.8 . . ?
C68A C69A H69A 121.2 . . ?
C68A C69A C70A 117.7(10) . . ?
C70A C69A H69A 121.2 . . ?
C69A C70A H70A 120.1 . . ?
C71A C70A C69A 119.7(10) . . ?
C71A C70A H70A 120.1 . . ?
C70A C71A H71A 118.8 . . ?
C70A C71A C72A 122.4(10) . . ?
C72A C71A H71A 118.8 . . ?
C67A C72A H72A 120.7 . . ?
C71A C72A C67A 118.7(9) . . ?
C71A C72A H72A 120.7 . . ?
C55B P2B Ru1 123.4(8) . . ?
C55B P2B C61B 92.5(14) . . ?
C61B P2B Ru1 106.1(7) . . ?
C67B P2B Ru1 126.1(14) . . ?
C67B P2B C55B 105.3(8) . . ?
C67B P2B C61B 92.1(7) . . ?
C56B C55B P2B 128.0(15) . . ?
C60B C55B P2B 111.8(16) . . ?
C60B C55B C56B 119.3(19) . . ?
C55B C56B H56B 119.5 . . ?
C55B C56B C57B 121.1(18) . . ?
C57B C56B H56B 119.5 . . ?
C56B C57B H57B 121.8 . . ?
C58B C57B C56B 116(2) . . ?
C58B C57B H57B 121.8 . . ?
C57B C58B H58B 118.7 . . ?
C57B C58B C59B 123(2) . . ?
C59B C58B H58B 118.7 . . ?
C58B C59B H59B 121.3 . . ?
C58B C59B C60B 117.5(18) . . ?
C60B C59B H59B 121.3 . . ?
C55B C60B C59B 122(2) . . ?
C55B C60B H60B 118.9 . . ?
C59B C60B H60B 118.9 . . ?
C64B C65B H65B 120.0 . . ?
C64B C65B C66B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C65B C64B H64B 120.0 . . ?
C63B C64B C65B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C64B C63B C62B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C63B C62B C61B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C62B C61B P2B 120.5(9) . . ?
C62B C61B C66B 120.0 . . ?
C66B C61B P2B 119.5(9) . . ?
C65B C66B H66B 120.0 . . ?
C61B C66B C65B 120.0 . . ?
C61B C66B H66B 120.0 . . ?
C72B C71B H71B 120.0 . . ?
C72B C71B C70B 120.0 . . ?
C70B C71B H71B 120.0 . . ?
C71B C72B H72B 120.0 . . ?
C71B C72B C67B 120.0 . . ?
C67B C72B H72B 120.0 . . ?
C72B C67B P2B 118.9(10) . . ?
C68B C67B P2B 121.1(10) . . ?
C68B C67B C72B 120.0 . . ?
C67B C68B H68B 120.0 . . ?
C67B C68B C69B 120.0 . . ?
C69B C68B H68B 120.0 . . ?
C68B C69B H69B 120.0 . . ?
C70B C69B C68B 120.0 . . ?
C70B C69B H69B 120.0 . . ?
C71B C70B H70B 120.0 . . ?
C69B C70B C71B 120.0 . . ?
C69B C70B H70B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C37 C38 43.4(5) . . . . ?
Ru1 P1 C37 C42 -138.9(5) . . . . ?
Ru1 P1 C43 C44 47.9(5) . . . . ?
Ru1 P1 C43 C48 -135.5(5) . . . . ?
Ru1 P1 C49 C50 82.5(5) . . . . ?
Ru1 P1 C49 C54 -89.6(5) . . . . ?
Ru1 P2A C61A C62A 93.3(9) . . . . ?
Ru1 P2A C61A C66A -81.6(10) . . . . ?
Ru1 P2A C67A C68A 146.1(8) . . . . ?
Ru1 P2A C67A C72A -37.6(13) . . . . ?
Ru1 P2B C67B C72B -20.8(13) . . . . ?
Ru1 P2B C67B C68B 160.8(8) . . . . ?
Ru2 N1 C16 C17 69.1(5) . . . . ?
Ru2 N1 C16 C22 -55.7(5) . . . . ?
Ru2 N1 C31 C32 -173.1(3) . . . . ?
Ru2 N1 C31 C36 -52.5(4) . . . . ?
Ru2 N2 C1 C2 57.1(5) . . . . ?
Ru2 N2 C1 C7 -66.9(5) . . . . ?
Ru2 N2 C36 C31 -4.6(5) . . . . ?
Ru2 N2 C36 C35 -130.3(3) . . . . ?
Ru2 C4 C5 C6 -108.5(5) . . . . ?
Ru2 C5 C6 C7 -49.8(6) . . . . ?
Ru2 C5 C6 C15 129.3(4) . . . . ?
Ru2 C19 C20 C21 -104.5(5) . . . . ?
Ru2 C20 C21 C22 -44.9(6) . . . . ?
Ru2 C20 C21 C30 130.3(4) . . . . ?
P1 C37 C38 C39 179.8(4) . . . . ?
P1 C37 C42 C41 178.9(6) . . . . ?
P1 C43 C44 C45 179.0(5) . . . . ?
P1 C43 C48 C47 179.5(6) . . . . ?
P1 C49 C50 C51 -175.6(5) . . . . ?
P1 C49 C54 C53 174.6(5) . . . . ?
N1 C16 C17 C18 -62.2(6) . . . . ?
N1 C16 C17 C23 116.6(5) . . . . ?
N1 C16 C22 C21 63.3(6) . . . . ?
N1 C16 C22 C27 -114.8(5) . . . . ?
N1 C31 C32 C33 -175.4(4) . . . . ?
N1 C31 C36 N2 38.1(6) . . . . ?
N1 C31 C36 C35 165.7(4) . . . . ?
N2 C1 C2 C3 -58.5(6) . . . . ?
N2 C1 C2 C8 119.0(5) . . . . ?
N2 C1 C7 C6 54.6(6) . . . . ?
N2 C1 C7 C12 -120.5(5) . . . . ?
C1 N2 C36 C31 -137.6(4) . . . . ?
C1 N2 C36 C35 96.8(5) . . . . ?
C1 C2 C3 C4 -1.2(7) . . . . ?
C1 C2 C3 C11 177.3(5) . . . . ?
C1 C2 C8 C9 -178.5(5) . . . . ?
C1 C7 C12 C13 173.1(6) . . . . ?
C2 C1 C7 C6 -68.2(6) . . . . ?
C2 C1 C7 C12 116.8(5) . . . . ?
C2 C3 C4 Ru2 52.3(6) . . . . ?
C2 C3 C4 C5 -34.7(8) . . . . ?
C2 C3 C11 C10 1.6(8) . . . . ?
C2 C8 C9 C10 0.7(9) . . . . ?
C3 C2 C8 C9 -0.9(8) . . . . ?
C3 C4 C5 Ru2 107.2(5) . . . . ?
C3 C4 C5 C6 -1.3(8) . . . . ?
C4 C3 C11 C10 -179.9(5) . . . . ?
C4 C5 C6 C7 33.5(7) . . . . ?
C4 C5 C6 C15 -147.5(5) . . . . ?
C5 C6 C7 C1 7.0(7) . . . . ?
C5 C6 C7 C12 -177.9(5) . . . . ?
C5 C6 C15 C14 179.3(6) . . . . ?
C6 C7 C12 C13 -2.1(9) . . . . ?
C7 C1 C2 C3 63.7(6) . . . . ?
C7 C1 C2 C8 -118.8(5) . . . . ?
C7 C6 C15 C14 -1.5(9) . . . . ?
C7 C12 C13 C14 -0.4(11) . . . . ?
C8 C2 C3 C4 -178.7(5) . . . . ?
C8 C2 C3 C11 -0.2(7) . . . . ?
C8 C9 C10 C11 0.6(9) . . . . ?
C9 C10 C11 C3 -1.8(9) . . . . ?
C11 C3 C4 Ru2 -126.1(4) . . . . ?
C11 C3 C4 C5 146.9(5) . . . . ?
C12 C13 C14 C15 2.0(12) . . . . ?
C13 C14 C15 C6 -1.0(11) . . . . ?
C15 C6 C7 C1 -172.1(5) . . . . ?
C15 C6 C7 C12 3.0(8) . . . . ?
C16 N1 C31 C32 57.6(6) . . . . ?
C16 N1 C31 C36 178.2(4) . . . . ?
C16 C17 C18 C19 0.6(7) . . . . ?
C16 C17 C18 C26 179.2(4) . . . . ?
C16 C17 C23 C24 -178.5(5) . . . . ?
C16 C22 C27 C28 -179.3(5) . . . . ?
C17 C16 C22 C21 -59.1(6) . . . . ?
C17 C16 C22 C27 122.8(5) . . . . ?
C17 C18 C19 Ru2 43.6(6) . . . . ?
C17 C18 C19 C20 -41.4(7) . . . . ?
C17 C18 C26 C25 0.0(7) . . . . ?
C17 C23 C24 C25 -1.4(8) . . . . ?
C18 C17 C23 C24 0.3(8) . . . . ?
C18 C19 C20 Ru2 108.9(5) . . . . ?
C18 C19 C20 C21 4.3(8) . . . . ?
C19 C18 C26 C25 178.7(5) . . . . ?
C19 C20 C21 C22 38.2(7) . . . . ?
C19 C20 C21 C30 -146.6(5) . . . . ?
C20 C21 C22 C16 -4.7(7) . . . . ?
C20 C21 C22 C27 173.4(5) . . . . ?
C20 C21 C30 C29 -175.7(5) . . . . ?
C21 C22 C27 C28 2.5(7) . . . . ?
C22 C16 C17 C18 62.6(6) . . . . ?
C22 C16 C17 C23 -118.6(5) . . . . ?
C22 C21 C30 C29 -0.3(8) . . . . ?
C22 C27 C28 C29 -1.2(8) . . . . ?
C23 C17 C18 C19 -178.2(4) . . . . ?
C23 C17 C18 C26 0.4(7) . . . . ?
C23 C24 C25 C26 1.8(8) . . . . ?
C24 C25 C26 C18 -1.1(8) . . . . ?
C26 C18 C19 Ru2 -135.0(4) . . . . ?
C26 C18 C19 C20 140.0(5) . . . . ?
C27 C28 C29 C30 -0.9(8) . . . . ?
C28 C29 C30 C21 1.6(8) . . . . ?
C30 C21 C22 C16 -179.9(4) . . . . ?
C30 C21 C22 C27 -1.8(7) . . . . ?
C31 N1 C16 C17 -167.4(4) . . . . ?
C31 N1 C16 C22 67.7(6) . . . . ?
C31 C32 C33 C34 -56.1(6) . . . . ?
C32 C31 C36 N2 164.3(4) . . . . ?
C32 C31 C36 C35 -68.2(5) . . . . ?
C32 C33 C34 C35 51.0(7) . . . . ?
C33 C34 C35 C36 -52.0(6) . . . . ?
C34 C35 C36 N2 -172.2(4) . . . . ?
C34 C35 C36 C31 60.7(5) . . . . ?
C36 N2 C1 C2 -175.5(4) . . . . ?
C36 N2 C1 C7 60.6(5) . . . . ?
C36 C31 C32 C33 63.6(5) . . . . ?
C37 P1 C43 C44 -74.6(5) . . . . ?
C37 P1 C43 C48 101.9(6) . . . . ?
C37 P1 C49 C50 -153.8(5) . . . . ?
C37 P1 C49 C54 34.2(5) . . . . ?
C37 C38 C39 C40 0.5(9) . . . . ?
C38 C37 C42 C41 -3.3(10) . . . . ?
C38 C39 C40 C41 -1.6(12) . . . . ?
C39 C40 C41 C42 0.1(13) . . . . ?
C40 C41 C42 C37 2.3(13) . . . . ?
C42 C37 C38 C39 2.0(8) . . . . ?
C43 P1 C37 C38 169.6(4) . . . . ?
C43 P1 C37 C42 -12.6(6) . . . . ?
C43 P1 C49 C50 -51.5(5) . . . . ?
C43 P1 C49 C54 136.5(5) . . . . ?
C43 C44 C45 C46 -0.7(9) . . . . ?
C44 C43 C48 C47 -4.0(10) . . . . ?
C44 C45 C46 C47 0.8(11) . . . . ?
C45 C46 C47 C48 -2.5(12) . . . . ?
C46 C47 C48 C43 4.2(12) . . . . ?
C48 C43 C44 C45 2.3(9) . . . . ?
C49 P1 C37 C38 -82.9(5) . . . . ?
C49 P1 C37 C42 94.9(5) . . . . ?
C49 P1 C43 C44 -178.9(4) . . . . ?
C49 P1 C43 C48 -2.4(6) . . . . ?
C49 C50 C51 C52 2.4(9) . . . . ?
C50 C49 C54 C53 2.4(9) . . . . ?
C50 C51 C52 C53 -0.2(10) . . . . ?
C51 C52 C53 C54 -0.9(9) . . . . ?
C52 C53 C54 C49 -0.3(9) . . . . ?
C54 C49 C50 C51 -3.4(9) . . . . ?
P2A C55A C56A C57A -174.1(9) . . . . ?
P2A C55A C60A C59A 173.5(9) . . . . ?
P2A C61A C62A C63A -176.5(9) . . . . ?
P2A C61A C66A C65A 177.9(9) . . . . ?
P2A C67A C68A C69A 175.3(10) . . . . ?
P2A C67A C72A C71A -175.0(9) . . . . ?
C55A P2A C61A C62A -28.5(12) . . . . ?
C55A P2A C61A C66A 156.6(7) . . . . ?
C55A P2A C67A C68A -74.1(10) . . . . ?
C55A P2A C67A C72A 102.3(10) . . . . ?
C55A C56A C57A C58A -0.3(14) . . . . ?
C56A C55A C60A C59A -2.5(13) . . . . ?
C56A C57A C58A C59A -0.9(14) . . . . ?
C57A C58A C59A C60A 0.3(14) . . . . ?
C58A C59A C60A C55A 1.4(13) . . . . ?
C60A C55A C56A C57A 1.9(13) . . . . ?
C61A P2A C67A C68A 27.5(12) . . . . ?
C61A P2A C67A C72A -156.1(8) . . . . ?
C61A C62A C63A C64A 0.4(13) . . . . ?
C62A C61A C66A C65A 2.7(12) . . . . ?
C62A C63A C64A C65A 0.1(15) . . . . ?
C63A C64A C65A C66A 0.8(15) . . . . ?
C64A C65A C66A C61A -2.2(14) . . . . ?
C66A C61A C62A C63A -1.7(12) . . . . ?
C67A P2A C61A C62A -133.3(9) . . . . ?
C67A P2A C61A C66A 51.7(11) . . . . ?
C67A C68A C69A C70A -1.4(15) . . . . ?
C68A C67A C72A C71A 1.3(14) . . . . ?
C68A C69A C70A C71A 3.5(16) . . . . ?
C69A C70A C71A C72A -3.3(16) . . . . ?
C70A C71A C72A C67A 0.9(15) . . . . ?
C72A C67A C68A C69A -1.0(15) . . . . ?
P2B C55B C56B C57B -177.8(18) . . . . ?
P2B C55B C60B C59B 179.3(18) . . . . ?
P2B C61B C66B C65B 178.7(9) . . . . ?
P2B C67B C68B C69B 178.3(8) . . . . ?
C55B P2B C67B C72B 134.3(11) . . . . ?
C55B P2B C67B C68B -44.0(14) . . . . ?
C55B C56B C57B C58B 9(3) . . . . ?
C56B C55B C60B C59B 9(3) . . . . ?
C56B C57B C58B C59B -7(3) . . . . ?
C57B C58B C59B C60B 7(3) . . . . ?
C58B C59B C60B C55B -8(3) . . . . ?
C60B C55B C56B C57B -10(3) . . . . ?
C65B C64B C63B C62B 0.0 . . . . ?
C64B C65B C66B C61B 0.0 . . . . ?
C64B C63B C62B C61B 0.0 . . . . ?
C63B C62B C61B P2B -178.7(9) . . . . ?
C63B C62B C61B C66B 0.0 . . . . ?
C62B C61B C66B C65B 0.0 . . . . ?
C61B P2B C67B C72B -132.5(9) . . . . ?
C61B P2B C67B C68B 49.1(8) . . . . ?
C66B C65B C64B C63B 0.0 . . . . ?
C71B C72B C67B P2B -178.4(8) . . . . ?
C71B C72B C67B C68B 0.0 . . . . ?
C72B C71B C70B C69B 0.0 . . . . ?
C72B C67B C68B C69B 0.0 . . . . ?
C67B C68B C69B C70B 0.0 . . . . ?
C68B C69B C70B C71B 0.0 . . . . ?
C70B C71B C72B C67B 0.0 . . . . ?

_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_COMPLEX2
_database_code_depnum_ccdc_archive 'CCDC 1444982'
_audit_update_record             
;
2016-01-01 deposited with the CCDC.
2016-04-01 downloaded from the CCDC.
;
_audit_creation_date             2015-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H34 N2 Ru, C4 H8 O'
_chemical_formula_sum            'C40 H42 N2 O Ru'
_chemical_formula_weight         667.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.121(2)
_cell_length_b                   15.475(3)
_cell_length_c                   21.720(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.615(5)
_cell_angle_gamma                90
_cell_volume                     3062.6(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    864
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.44
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  0.9583
_exptl_absorpt_correction_T_min  0.8097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0762 before and 0.0649 after correction.
The Ratio of minimum to maximum transmission is 0.8449.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1228
_diffrn_reflns_av_unetI/netI     0.1444
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18434
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.616
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3592
_reflns_number_total             6258
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1146
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), C1(H1A), C4(H4), C5(H5), C16(H16), C19(H19), C20(H20),
 C31(H31), C36(H36)
2.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C37(H37A,
 H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.46329(5) 0.66573(3) 0.34481(2) 0.01513(12) Uani 1 1 d . . . . .
N1 N 0.6352(4) 0.6549(3) 0.28206(18) 0.0166(10) Uani 1 1 d . . . . .
H1 H 0.7188 0.6271 0.3059 0.020 Uiso 1 1 calc R . . . .
N2 N 0.5453(5) 0.7942(2) 0.35307(19) 0.0148(10) Uani 1 1 d . . . . .
H2 H 0.4800 0.8302 0.3251 0.018 Uiso 1 1 calc R . . . .
C1 C 0.5342(5) 0.8327(4) 0.4160(2) 0.0183(12) Uani 1 1 d . . . . .
H1A H 0.5938 0.8869 0.4181 0.022 Uiso 1 1 calc R . . . .
C2 C 0.5948(6) 0.7705(3) 0.4657(2) 0.0182(12) Uani 1 1 d . . . . .
C3 C 0.5295(6) 0.6900(3) 0.4752(2) 0.0184(13) Uani 1 1 d . . . . .
C4 C 0.4095(5) 0.6535(3) 0.4359(2) 0.0155(12) Uani 1 1 d . . . . .
H4 H 0.3811 0.5935 0.4476 0.019 Uiso 1 1 calc R . . . .
C5 C 0.2943(6) 0.7009(3) 0.4051(2) 0.0164(12) Uani 1 1 d . . . . .
H5 H 0.2030 0.6659 0.3980 0.020 Uiso 1 1 calc R . . . .
C6 C 0.2634(6) 0.7926(3) 0.4168(2) 0.0188(13) Uani 1 1 d . . . . .
C7 C 0.3745(6) 0.8561(3) 0.4244(2) 0.0200(13) Uani 1 1 d . . . . .
C8 C 0.7155(6) 0.7981(4) 0.5017(3) 0.0246(14) Uani 1 1 d . . . . .
H8 H 0.7566 0.8534 0.4949 0.030 Uiso 1 1 calc R . . . .
C9 C 0.7759(6) 0.7454(4) 0.5473(3) 0.0283(15) Uani 1 1 d . . . . .
H9 H 0.8608 0.7632 0.5710 0.034 Uiso 1 1 calc R . . . .
C10 C 0.7117(6) 0.6669(4) 0.5582(3) 0.0298(14) Uani 1 1 d . . . . .
H10 H 0.7503 0.6313 0.5907 0.036 Uiso 1 1 calc R . . . .
C11 C 0.5922(6) 0.6392(3) 0.5226(2) 0.0205(13) Uani 1 1 d . . . . .
H11 H 0.5513 0.5841 0.5304 0.025 Uiso 1 1 calc R . . . .
C12 C 0.1199(6) 0.8195(3) 0.4235(2) 0.0203(13) Uani 1 1 d . . . . .
H12 H 0.0427 0.7785 0.4186 0.024 Uiso 1 1 calc R . . . .
C13 C 0.0856(7) 0.9050(4) 0.4374(3) 0.0298(15) Uani 1 1 d . . . . .
H13 H -0.0135 0.9216 0.4420 0.036 Uiso 1 1 calc R . . . .
C14 C 0.1963(7) 0.9651(4) 0.4443(3) 0.0292(15) Uani 1 1 d . . . . .
H14 H 0.1737 1.0235 0.4534 0.035 Uiso 1 1 calc R . . . .
C15 C 0.3394(6) 0.9407(3) 0.4379(2) 0.0207(13) Uani 1 1 d . . . . .
H15 H 0.4153 0.9824 0.4430 0.025 Uiso 1 1 calc R . . . .
C16 C 0.6026(6) 0.5972(3) 0.2284(2) 0.0165(12) Uani 1 1 d . . . . .
H16 H 0.6802 0.6060 0.1980 0.020 Uiso 1 1 calc R . . . .
C17 C 0.4550(6) 0.6136(3) 0.1961(2) 0.0159(12) Uani 1 1 d . . . . .
C18 C 0.3230(6) 0.6062(3) 0.2283(2) 0.0173(13) Uani 1 1 d . . . . .
C19 C 0.3180(6) 0.5869(3) 0.2945(2) 0.0180(13) Uani 1 1 d . . . . .
H19 H 0.2166 0.5866 0.3101 0.022 Uiso 1 1 calc R . . . .
C20 C 0.4194(6) 0.5326(3) 0.3290(2) 0.0182(13) Uani 1 1 d . . . . .
H20 H 0.3742 0.5038 0.3648 0.022 Uiso 1 1 calc R . . . .
C21 C 0.5314(6) 0.4787(3) 0.3011(2) 0.0158(12) Uani 1 1 d . . . . .
C22 C 0.6119(5) 0.5051(3) 0.2510(2) 0.0155(12) Uani 1 1 d . . . . .
C23 C 0.4469(6) 0.6339(3) 0.1338(3) 0.0216(13) Uani 1 1 d . . . . .
H23 H 0.5356 0.6402 0.1129 0.026 Uiso 1 1 calc R . . . .
C24 C 0.3158(6) 0.6452(3) 0.1009(3) 0.0270(15) Uani 1 1 d . . . . .
H24 H 0.3140 0.6569 0.0580 0.032 Uiso 1 1 calc R . . . .
C25 C 0.1852(7) 0.6391(3) 0.1320(3) 0.0300(15) Uani 1 1 d . . . . .
H25 H 0.0934 0.6476 0.1104 0.036 Uiso 1 1 calc R . . . .
C26 C 0.1907(6) 0.6203(3) 0.1947(3) 0.0222(14) Uani 1 1 d . . . . .
H26 H 0.1015 0.6170 0.2155 0.027 Uiso 1 1 calc R . . . .
C27 C 0.5574(6) 0.3948(3) 0.3238(2) 0.0187(13) Uani 1 1 d . . . . .
H27 H 0.5066 0.3759 0.3586 0.022 Uiso 1 1 calc R . . . .
C28 C 0.6541(5) 0.3390(4) 0.2973(2) 0.0217(12) Uani 1 1 d . . . . .
H28 H 0.6705 0.2831 0.3143 0.026 Uiso 1 1 calc R . . . .
C29 C 0.7271(6) 0.3645(3) 0.2459(2) 0.0194(13) Uani 1 1 d . . . . .
H29 H 0.7894 0.3252 0.2260 0.023 Uiso 1 1 calc R . . . .
C30 C 0.7086(6) 0.4473(3) 0.2240(2) 0.0188(13) Uani 1 1 d . . . . .
H30 H 0.7622 0.4658 0.1899 0.023 Uiso 1 1 calc R . . . .
C31 C 0.6873(6) 0.7434(3) 0.2669(2) 0.0142(12) Uani 1 1 d . . . . .
H31 H 0.6129 0.7702 0.2375 0.017 Uiso 1 1 calc R . . . .
C32 C 0.8342(6) 0.7450(3) 0.2371(3) 0.0225(13) Uani 1 1 d . . . . .
H32A H 0.9089 0.7168 0.2649 0.027 Uiso 1 1 calc R . . . .
H32B H 0.8271 0.7118 0.1982 0.027 Uiso 1 1 calc R . . . .
C33 C 0.8820(6) 0.8362(3) 0.2239(2) 0.0213(12) Uani 1 1 d . . . . .
H33A H 0.8109 0.8632 0.1940 0.026 Uiso 1 1 calc R . . . .
H33B H 0.9791 0.8352 0.2053 0.026 Uiso 1 1 calc R . . . .
C34 C 0.8917(6) 0.8895(3) 0.2824(2) 0.0208(13) Uani 1 1 d . . . . .
H34A H 0.9182 0.9498 0.2724 0.025 Uiso 1 1 calc R . . . .
H34B H 0.9696 0.8658 0.3108 0.025 Uiso 1 1 calc R . . . .
C35 C 0.7463(6) 0.8886(3) 0.3137(2) 0.0206(13) Uani 1 1 d . . . . .
H35A H 0.7571 0.9209 0.3530 0.025 Uiso 1 1 calc R . . . .
H35B H 0.6714 0.9185 0.2871 0.025 Uiso 1 1 calc R . . . .
C36 C 0.6940(5) 0.7978(3) 0.3267(2) 0.0123(11) Uani 1 1 d . . . . .
H36 H 0.7660 0.7702 0.3567 0.015 Uiso 1 1 calc R . . . .
O1 O 0.8988(4) 0.5878(2) 0.36289(17) 0.0256(10) Uani 1 1 d . . . . .
C37 C 0.9544(7) 0.5011(4) 0.3550(3) 0.0365(16) Uani 1 1 d . . . . .
H37A H 1.0628 0.5019 0.3546 0.044 Uiso 1 1 calc R . . . .
H37B H 0.9153 0.4764 0.3156 0.044 Uiso 1 1 calc R . . . .
C38 C 0.9037(6) 0.4455(4) 0.4102(3) 0.0323(16) Uani 1 1 d . . . . .
H38A H 0.8455 0.3949 0.3956 0.039 Uiso 1 1 calc R . . . .
H38B H 0.9887 0.4253 0.4363 0.039 Uiso 1 1 calc R . . . .
C39 C 0.8097(6) 0.5090(3) 0.4451(3) 0.0259(14) Uani 1 1 d . . . . .
H39A H 0.7048 0.5040 0.4318 0.031 Uiso 1 1 calc R . . . .
H39B H 0.8206 0.4995 0.4902 0.031 Uiso 1 1 calc R . . . .
C40 C 0.8716(6) 0.5954(3) 0.4273(3) 0.0255(14) Uani 1 1 d . . . . .
H40A H 0.8004 0.6423 0.4343 0.031 Uiso 1 1 calc R . . . .
H40B H 0.9637 0.6078 0.4516 0.031 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.131(4) . ?
Ru1 N2 2.129(4) . ?
Ru1 C4 2.068(5) . ?
Ru1 C5 2.139(5) . ?
Ru1 C19 2.075(5) . ?
Ru1 C20 2.124(5) . ?
N1 H1 1.0000 . ?
N1 C16 1.487(6) . ?
N1 C31 1.491(6) . ?
N2 H2 1.0000 . ?
N2 C1 1.498(6) . ?
N2 C36 1.497(6) . ?
C1 H1A 1.0000 . ?
C1 C2 1.531(7) . ?
C1 C7 1.520(7) . ?
C2 C3 1.400(7) . ?
C2 C8 1.388(7) . ?
C3 C4 1.471(7) . ?
C3 C11 1.396(7) . ?
C4 H4 1.0000 . ?
C4 C5 1.422(7) . ?
C5 H5 1.0000 . ?
C5 C6 1.470(7) . ?
C6 C7 1.417(7) . ?
C6 C12 1.388(7) . ?
C7 C15 1.382(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.396(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.371(7) . ?
C15 H15 0.9500 . ?
C16 H16 1.0000 . ?
C16 C17 1.511(7) . ?
C16 C22 1.508(7) . ?
C17 C18 1.424(7) . ?
C17 C23 1.389(7) . ?
C18 C19 1.472(7) . ?
C18 C26 1.398(7) . ?
C19 H19 1.0000 . ?
C19 C20 1.436(7) . ?
C20 H20 1.0000 . ?
C20 C21 1.470(7) . ?
C21 C22 1.401(7) . ?
C21 C27 1.405(6) . ?
C22 C30 1.404(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.399(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.380(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(7) . ?
C30 H30 0.9500 . ?
C31 H31 1.0000 . ?
C31 C32 1.514(7) . ?
C31 C36 1.548(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.509(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.514(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.518(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.514(6) . ?
C36 H36 1.0000 . ?
O1 C37 1.446(6) . ?
O1 C40 1.437(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.562(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.527(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.509(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 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
N1 Ru1 C5 169.73(18) . . ?
N2 Ru1 N1 82.03(15) . . ?
N2 Ru1 C5 88.32(17) . . ?
C4 Ru1 N1 144.91(18) . . ?
C4 Ru1 N2 95.87(17) . . ?
C4 Ru1 C5 39.47(18) . . ?
C4 Ru1 C19 106.0(2) . . ?
C4 Ru1 C20 90.83(19) . . ?
C19 Ru1 N1 95.05(18) . . ?
C19 Ru1 N2 143.78(18) . . ?
C19 Ru1 C5 90.7(2) . . ?
C19 Ru1 C20 39.98(18) . . ?
C20 Ru1 N1 87.68(18) . . ?
C20 Ru1 N2 169.29(18) . . ?
C20 Ru1 C5 102.12(19) . . ?
Ru1 N1 H1 105.5 . . ?
C16 N1 Ru1 114.9(3) . . ?
C16 N1 H1 105.5 . . ?
C16 N1 C31 115.7(4) . . ?
C31 N1 Ru1 108.7(3) . . ?
C31 N1 H1 105.5 . . ?
Ru1 N2 H2 105.7 . . ?
C1 N2 Ru1 114.2(3) . . ?
C1 N2 H2 105.7 . . ?
C36 N2 Ru1 108.9(3) . . ?
C36 N2 H2 105.7 . . ?
C36 N2 C1 115.7(4) . . ?
N2 C1 H1A 108.4 . . ?
N2 C1 C2 110.9(4) . . ?
N2 C1 C7 108.0(4) . . ?
C2 C1 H1A 108.4 . . ?
C7 C1 H1A 108.4 . . ?
C7 C1 C2 112.5(4) . . ?
C3 C2 C1 121.4(5) . . ?
C8 C2 C1 117.1(5) . . ?
C8 C2 C3 121.5(5) . . ?
C2 C3 C4 124.5(5) . . ?
C11 C3 C2 116.5(5) . . ?
C11 C3 C4 118.8(5) . . ?
Ru1 C4 H4 113.8 . . ?
C3 C4 Ru1 108.6(3) . . ?
C3 C4 H4 113.8 . . ?
C5 C4 Ru1 72.9(3) . . ?
C5 C4 C3 126.1(4) . . ?
C5 C4 H4 113.8 . . ?
Ru1 C5 H5 112.7 . . ?
C4 C5 Ru1 67.6(3) . . ?
C4 C5 H5 112.7 . . ?
C4 C5 C6 124.0(5) . . ?
C6 C5 Ru1 120.0(4) . . ?
C6 C5 H5 112.7 . . ?
C7 C6 C5 123.2(5) . . ?
C12 C6 C5 119.8(5) . . ?
C12 C6 C7 116.9(5) . . ?
C6 C7 C1 120.3(5) . . ?
C15 C7 C1 119.0(5) . . ?
C15 C7 C6 120.7(5) . . ?
C2 C8 H8 119.9 . . ?
C9 C8 C2 120.3(5) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.1(5) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(5) . . ?
C11 C10 H10 119.6 . . ?
C3 C11 H11 119.1 . . ?
C10 C11 C3 121.8(5) . . ?
C10 C11 H11 119.1 . . ?
C6 C12 H12 119.0 . . ?
C6 C12 C13 122.0(5) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(5) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(5) . . ?
C15 C14 H14 120.0 . . ?
C7 C15 H15 119.5 . . ?
C14 C15 C7 120.9(5) . . ?
C14 C15 H15 119.5 . . ?
N1 C16 H16 108.2 . . ?
N1 C16 C17 113.9(4) . . ?
N1 C16 C22 107.8(4) . . ?
C17 C16 H16 108.2 . . ?
C22 C16 H16 108.2 . . ?
C22 C16 C17 110.3(4) . . ?
C18 C17 C16 120.9(5) . . ?
C23 C17 C16 119.9(5) . . ?
C23 C17 C18 119.2(5) . . ?
C17 C18 C19 124.1(5) . . ?
C26 C18 C17 117.5(5) . . ?
C26 C18 C19 118.4(5) . . ?
Ru1 C19 H19 113.8 . . ?
C18 C19 Ru1 110.4(3) . . ?
C18 C19 H19 113.8 . . ?
C20 C19 Ru1 71.9(3) . . ?
C20 C19 C18 125.5(5) . . ?
C20 C19 H19 113.8 . . ?
Ru1 C20 H20 112.8 . . ?
C19 C20 Ru1 68.2(3) . . ?
C19 C20 H20 112.8 . . ?
C19 C20 C21 124.0(5) . . ?
C21 C20 Ru1 119.1(4) . . ?
C21 C20 H20 112.8 . . ?
C22 C21 C20 123.6(5) . . ?
C22 C21 C27 117.2(5) . . ?
C27 C21 C20 119.2(5) . . ?
C21 C22 C16 120.3(5) . . ?
C21 C22 C30 120.0(5) . . ?
C30 C22 C16 119.5(5) . . ?
C17 C23 H23 118.6 . . ?
C24 C23 C17 122.8(5) . . ?
C24 C23 H23 118.6 . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.7(5) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.5(6) . . ?
C26 C25 H25 120.2 . . ?
C18 C26 H26 118.8 . . ?
C25 C26 C18 122.3(6) . . ?
C25 C26 H26 118.8 . . ?
C21 C27 H27 118.9 . . ?
C28 C27 C21 122.2(5) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.2(5) . . ?
C30 C29 H29 120.4 . . ?
C22 C30 H30 119.4 . . ?
C29 C30 C22 121.3(5) . . ?
C29 C30 H30 119.4 . . ?
N1 C31 H31 108.0 . . ?
N1 C31 C32 114.0(4) . . ?
N1 C31 C36 108.3(4) . . ?
C32 C31 H31 108.0 . . ?
C32 C31 C36 110.3(4) . . ?
C36 C31 H31 108.0 . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 C31 111.4(4) . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 C34 110.8(4) . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 C35 110.7(4) . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 C34 112.4(4) . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
N2 C36 C31 107.4(4) . . ?
N2 C36 C35 113.9(4) . . ?
N2 C36 H36 108.3 . . ?
C31 C36 H36 108.3 . . ?
C35 C36 C31 110.5(4) . . ?
C35 C36 H36 108.3 . . ?
C40 O1 C37 105.6(4) . . ?
O1 C37 H37A 110.2 . . ?
O1 C37 H37B 110.2 . . ?
O1 C37 C38 107.6(5) . . ?
H37A C37 H37B 108.5 . . ?
C38 C37 H37A 110.2 . . ?
C38 C37 H37B 110.2 . . ?
C37 C38 H38A 111.2 . . ?
C37 C38 H38B 111.2 . . ?
H38A C38 H38B 109.1 . . ?
C39 C38 C37 102.7(4) . . ?
C39 C38 H38A 111.2 . . ?
C39 C38 H38B 111.2 . . ?
C38 C39 H39A 111.3 . . ?
C38 C39 H39B 111.3 . . ?
H39A C39 H39B 109.2 . . ?
C40 C39 C38 102.6(5) . . ?
C40 C39 H39A 111.3 . . ?
C40 C39 H39B 111.3 . . ?
O1 C40 C39 105.1(4) . . ?
O1 C40 H40A 110.7 . . ?
O1 C40 H40B 110.7 . . ?
C39 C40 H40A 110.7 . . ?
C39 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C16 C17 48.2(5) . . . . ?
Ru1 N1 C16 C22 -74.5(4) . . . . ?
Ru1 N1 C31 C32 164.2(4) . . . . ?
Ru1 N1 C31 C36 41.0(4) . . . . ?
Ru1 N2 C1 C2 49.0(5) . . . . ?
Ru1 N2 C1 C7 -74.7(4) . . . . ?
Ru1 N2 C36 C31 41.5(4) . . . . ?
Ru1 N2 C36 C35 164.1(3) . . . . ?
Ru1 C4 C5 C6 -112.0(5) . . . . ?
Ru1 C5 C6 C7 -39.5(7) . . . . ?
Ru1 C5 C6 C12 143.2(4) . . . . ?
Ru1 C19 C20 C21 -111.2(5) . . . . ?
Ru1 C20 C21 C22 -43.4(6) . . . . ?
Ru1 C20 C21 C27 138.9(4) . . . . ?
N1 C16 C17 C18 -59.4(6) . . . . ?
N1 C16 C17 C23 122.5(5) . . . . ?
N1 C16 C22 C21 53.0(6) . . . . ?
N1 C16 C22 C30 -123.1(5) . . . . ?
N1 C31 C32 C33 -179.0(4) . . . . ?
N1 C31 C36 N2 -55.3(5) . . . . ?
N1 C31 C36 C35 -180.0(4) . . . . ?
N2 C1 C2 C3 -63.4(6) . . . . ?
N2 C1 C2 C8 117.8(5) . . . . ?
N2 C1 C7 C6 55.9(6) . . . . ?
N2 C1 C7 C15 -122.5(5) . . . . ?
C1 N2 C36 C31 171.7(4) . . . . ?
C1 N2 C36 C35 -65.7(6) . . . . ?
C1 C2 C3 C4 6.5(8) . . . . ?
C1 C2 C3 C11 -178.8(5) . . . . ?
C1 C2 C8 C9 -180.0(5) . . . . ?
C1 C7 C15 C14 178.2(5) . . . . ?
C2 C1 C7 C6 -66.8(6) . . . . ?
C2 C1 C7 C15 114.8(5) . . . . ?
C2 C3 C4 Ru1 47.9(6) . . . . ?
C2 C3 C4 C5 -34.1(8) . . . . ?
C2 C3 C11 C10 0.2(8) . . . . ?
C2 C8 C9 C10 -2.4(8) . . . . ?
C3 C2 C8 C9 1.2(8) . . . . ?
C3 C4 C5 Ru1 100.8(5) . . . . ?
C3 C4 C5 C6 -11.2(8) . . . . ?
C4 C3 C11 C10 175.2(5) . . . . ?
C4 C5 C6 C7 42.3(8) . . . . ?
C4 C5 C6 C12 -134.9(5) . . . . ?
C5 C6 C7 C1 4.5(8) . . . . ?
C5 C6 C7 C15 -177.2(5) . . . . ?
C5 C6 C12 C13 177.1(5) . . . . ?
C6 C7 C15 C14 -0.1(8) . . . . ?
C6 C12 C13 C14 0.5(9) . . . . ?
C7 C1 C2 C3 57.7(6) . . . . ?
C7 C1 C2 C8 -121.1(5) . . . . ?
C7 C6 C12 C13 -0.3(8) . . . . ?
C8 C2 C3 C4 -174.7(5) . . . . ?
C8 C2 C3 C11 -0.1(8) . . . . ?
C8 C9 C10 C11 2.6(9) . . . . ?
C9 C10 C11 C3 -1.5(9) . . . . ?
C11 C3 C4 Ru1 -126.6(4) . . . . ?
C11 C3 C4 C5 151.3(5) . . . . ?
C12 C6 C7 C1 -178.2(5) . . . . ?
C12 C6 C7 C15 0.1(8) . . . . ?
C12 C13 C14 C15 -0.4(9) . . . . ?
C13 C14 C15 C7 0.3(9) . . . . ?
C16 N1 C31 C32 -64.8(6) . . . . ?
C16 N1 C31 C36 171.9(4) . . . . ?
C16 C17 C18 C19 3.3(7) . . . . ?
C16 C17 C18 C26 -178.4(4) . . . . ?
C16 C17 C23 C24 176.5(5) . . . . ?
C16 C22 C30 C29 175.8(5) . . . . ?
C17 C16 C22 C21 -71.9(6) . . . . ?
C17 C16 C22 C30 112.0(5) . . . . ?
C17 C18 C19 Ru1 48.1(6) . . . . ?
C17 C18 C19 C20 -33.7(8) . . . . ?
C17 C18 C26 C25 1.4(7) . . . . ?
C17 C23 C24 C25 2.3(8) . . . . ?
C18 C17 C23 C24 -1.6(7) . . . . ?
C18 C19 C20 Ru1 102.5(5) . . . . ?
C18 C19 C20 C21 -8.8(8) . . . . ?
C19 C18 C26 C25 179.9(5) . . . . ?
C19 C20 C21 C22 38.7(8) . . . . ?
C19 C20 C21 C27 -139.0(5) . . . . ?
C20 C21 C22 C16 8.9(7) . . . . ?
C20 C21 C22 C30 -175.0(5) . . . . ?
C20 C21 C27 C28 175.8(5) . . . . ?
C21 C22 C30 C29 -0.3(8) . . . . ?
C21 C27 C28 C29 -1.2(8) . . . . ?
C22 C16 C17 C18 62.0(6) . . . . ?
C22 C16 C17 C23 -116.1(5) . . . . ?
C22 C21 C27 C28 -2.0(7) . . . . ?
C23 C17 C18 C19 -178.6(4) . . . . ?
C23 C17 C18 C26 -0.3(7) . . . . ?
C23 C24 C25 C26 -1.1(8) . . . . ?
C24 C25 C26 C18 -0.7(8) . . . . ?
C26 C18 C19 Ru1 -130.2(4) . . . . ?
C26 C18 C19 C20 148.0(5) . . . . ?
C27 C21 C22 C16 -173.4(4) . . . . ?
C27 C21 C22 C30 2.7(7) . . . . ?
C27 C28 C29 C30 3.7(8) . . . . ?
C28 C29 C30 C22 -3.0(8) . . . . ?
C31 N1 C16 C17 -79.7(5) . . . . ?
C31 N1 C16 C22 157.6(4) . . . . ?
C31 C32 C33 C34 58.1(6) . . . . ?
C32 C31 C36 N2 179.3(4) . . . . ?
C32 C31 C36 C35 54.6(6) . . . . ?
C32 C33 C34 C35 -56.3(6) . . . . ?
C33 C34 C35 C36 55.5(6) . . . . ?
C34 C35 C36 N2 -175.5(4) . . . . ?
C34 C35 C36 C31 -54.5(6) . . . . ?
C36 N2 C1 C2 -78.6(5) . . . . ?
C36 N2 C1 C7 157.7(4) . . . . ?
C36 C31 C32 C33 -56.9(6) . . . . ?
O1 C37 C38 C39 3.3(6) . . . . ?
C37 O1 C40 C39 -38.9(5) . . . . ?
C37 C38 C39 C40 -25.5(6) . . . . ?
C38 C39 C40 O1 40.3(5) . . . . ?
C40 O1 C37 C38 21.7(6) . . . . ?

_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_Complex4
_database_code_depnum_ccdc_archive 'CCDC 1444983'
_audit_update_record             
;
2016-01-01 deposited with the CCDC.
2016-04-01 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         'C36 H33 N2 Ru, C16 H32 K O7, C4 H8 O'
_chemical_formula_sum            'C56 H73 K N2 O8 Ru'
_chemical_formula_weight         1042.33

# start Validation Reply Form
_vrf_PLAT201_Complex4            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          9 Report
RESPONSE: Some components of disordered atoms are refined as isotropic
;
# end Validation Reply Form

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'
K K 0.2009 0.2494 '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                   11.8733(6)
_cell_length_b                   24.8708(12)
_cell_length_c                   17.2324(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.965(2)
_cell_angle_gamma                90
_cell_volume                     5061.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    147(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      24.48

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             2200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.449
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6925
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      147(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube with Bruker Triumph monochromator'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72232
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.443
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11653
_reflns_number_gt                7868
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.0350P)²+8.7239P] 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         11653
_refine_ls_number_parameters     674
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1245
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.003
_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 0.65929(2) 0.41688(2) 0.72092(2) 0.03106(9) Uani 1 1 d D . . . .
N1 N 0.5504(4) 0.3630(2) 0.7689(3) 0.0329(14) Uiso 0.600(7) 1 d D . P A 1
H1 H 0.5966 0.3316 0.7899 0.039 Uiso 0.600(7) 1 calc R U P A 1
N2 N 0.6713(5) 0.4441(3) 0.8304(2) 0.0365(16) Uiso 0.600(7) 1 d D . P A 1
C1 C 0.5055(6) 0.3908(3) 0.8366(4) 0.026(2) Uiso 0.600(7) 1 d . . P A 1
H1A H 0.4559 0.4211 0.8157 0.031 Uiso 0.600(7) 1 calc R U P A 1
C2 C 0.6093(6) 0.4148(3) 0.8847(4) 0.0253(18) Uiso 0.600(7) 1 d . . P A 1
H2A H 0.6577 0.3850 0.9084 0.030 Uiso 0.600(7) 1 calc R U P A 1
C3 C 0.5660(5) 0.4483(2) 0.9495(3) 0.0323(15) Uiso 0.600(7) 1 d . . P A 1
H3A H 0.6318 0.4612 0.9845 0.039 Uiso 0.600(7) 1 calc R U P A 1
H3B H 0.5265 0.4803 0.9258 0.039 Uiso 0.600(7) 1 calc R U P A 1
C4 C 0.4888(7) 0.4200(3) 0.9966(4) 0.0380(19) Uiso 0.600(7) 1 d . . P A 1
H4A H 0.4531 0.4469 1.0286 0.046 Uiso 0.600(7) 1 calc R U P A 1
H4B H 0.5344 0.3957 1.0330 0.046 Uiso 0.600(7) 1 calc R U P A 1
C5 C 0.3982(6) 0.3880(3) 0.9535(4) 0.0344(15) Uiso 0.600(7) 1 d . . P A 1
H5A H 0.3373 0.4126 0.9320 0.041 Uiso 0.600(7) 1 calc R U P A 1
H5B H 0.3656 0.3635 0.9904 0.041 Uiso 0.600(7) 1 calc R U P A 1
C6 C 0.4369(5) 0.3553(3) 0.8877(4) 0.0285(15) Uiso 0.600(7) 1 d . . P A 1
H6A H 0.3703 0.3402 0.8556 0.034 Uiso 0.600(7) 1 calc R U P A 1
H6B H 0.4844 0.3249 0.9092 0.034 Uiso 0.600(7) 1 calc R U P A 1
N1A N 0.5117(5) 0.3877(3) 0.7593(4) 0.0252(18) Uiso 0.400(7) 1 d D . P A 2
H1A1 H 0.4569 0.4182 0.7509 0.030 Uiso 0.400(7) 1 calc R U P A 2
N2A N 0.6967(6) 0.4282(3) 0.8357(2) 0.0148(16) Uiso 0.400(7) 1 d D . P A 2
C1A C 0.5229(10) 0.3792(5) 0.8425(6) 0.028(3) Uiso 0.400(7) 1 d . . P A 2
H1AA H 0.5677 0.3457 0.8545 0.033 Uiso 0.400(7) 1 calc R U P A 2
C2A C 0.5911(9) 0.4274(5) 0.8787(6) 0.024(3) Uiso 0.400(7) 1 d . . P A 2
H2AA H 0.5470 0.4612 0.8662 0.028 Uiso 0.400(7) 1 calc R U P A 2
C3A C 0.6119(9) 0.4215(5) 0.9663(6) 0.045(3) Uiso 0.400(7) 1 d . . P A 2
H3AA H 0.6706 0.3936 0.9781 0.054 Uiso 0.400(7) 1 calc R U P A 2
H3AB H 0.6431 0.4558 0.9882 0.054 Uiso 0.400(7) 1 calc R U P A 2
C4A C 0.5133(9) 0.4072(4) 1.0069(6) 0.030(3) Uiso 0.400(7) 1 d . . P A 2
H4AA H 0.4698 0.4405 1.0143 0.035 Uiso 0.400(7) 1 calc R U P A 2
H4AB H 0.5411 0.3935 1.0594 0.035 Uiso 0.400(7) 1 calc R U P A 2
C5A C 0.4351(11) 0.3669(5) 0.9681(7) 0.056(3) Uiso 0.400(7) 1 d . . P A 2
H5AA H 0.3621 0.3688 0.9911 0.067 Uiso 0.400(7) 1 calc R U P A 2
H5AB H 0.4672 0.3306 0.9790 0.067 Uiso 0.400(7) 1 calc R U P A 2
C6A C 0.4120(9) 0.3744(5) 0.8775(6) 0.043(3) Uiso 0.400(7) 1 d . . P A 2
H6AA H 0.3689 0.3433 0.8543 0.051 Uiso 0.400(7) 1 calc R U P A 2
H6AB H 0.3662 0.4072 0.8657 0.051 Uiso 0.400(7) 1 calc R U P A 2
C7 C 0.5800(3) 0.40980(15) 0.60519(19) 0.0354(8) Uani 1 1 d . . . . .
H7A H 0.6102 0.4355 0.5678 0.043 Uiso 1 1 calc R U . . .
C8 C 0.6530(3) 0.36408(15) 0.62363(19) 0.0362(8) Uani 1 1 d . . . . .
H8A H 0.7235 0.3651 0.5966 0.043 Uiso 1 1 calc R U . . .
C10 C 0.6130(3) 0.30919(16) 0.6361(2) 0.0419(9) Uani 1 1 d . . . . .
C11 C 0.6716(4) 0.26565(18) 0.6083(3) 0.0564(12) Uani 1 1 d . . . . .
H11 H 0.7365 0.2726 0.5819 0.068 Uiso 1 1 calc R U . . .
C12 C 0.6387(5) 0.2129(2) 0.6178(3) 0.0749(17) Uani 1 1 d . . . . .
H12 H 0.6813 0.1845 0.5984 0.090 Uiso 1 1 calc R U . . .
C13 C 0.5457(5) 0.2015(2) 0.6548(3) 0.0804(19) Uani 1 1 d . . . . .
H13 H 0.5219 0.1654 0.6604 0.097 Uiso 1 1 calc R U . . .
C14 C 0.4863(4) 0.2436(2) 0.6842(3) 0.0654(15) Uani 1 1 d . . . . .
H14 H 0.4220 0.2358 0.7107 0.078 Uiso 1 1 calc R U . . .
C15 C 0.5185(3) 0.29696(17) 0.6758(2) 0.0467(10) Uani 1 1 d . . . . .
C16 C 0.3952(3) 0.37776(16) 0.6506(2) 0.0452(10) Uani 1 1 d . . . . .
C17 C 0.2775(4) 0.3812(2) 0.6436(3) 0.0670(15) Uani 1 1 d . . . . .
H17A H 0.2366 0.3604 0.6774 0.080 Uiso 1 1 calc R U . . .
C18 C 0.2186(4) 0.4141(2) 0.5891(4) 0.0853(19) Uani 1 1 d . . . . .
H18A H 0.1383 0.4162 0.5861 0.102 Uiso 1 1 calc R U . . .
C19 C 0.2764(4) 0.4435(2) 0.5394(4) 0.0725(16) Uani 1 1 d . . . . .
H19A H 0.2362 0.4658 0.5011 0.087 Uiso 1 1 calc R U . . .
C20 C 0.3936(4) 0.44100(16) 0.5446(3) 0.0493(11) Uani 1 1 d . . . . .
H20A H 0.4326 0.4617 0.5095 0.059 Uiso 1 1 calc R U . . .
C21 C 0.4563(3) 0.40877(15) 0.6004(2) 0.0388(9) Uani 1 1 d . . . . .
C22 C 0.7451(3) 0.48672(14) 0.6895(2) 0.0328(8) Uani 1 1 d . . . . .
H22A H 0.7286 0.4961 0.6330 0.039 Uiso 1 1 calc R U . . .
C23 C 0.8244(3) 0.44332(14) 0.7028(2) 0.0347(8) Uani 1 1 d . . . . .
H23A H 0.8518 0.4289 0.6540 0.042 Uiso 1 1 calc R U . . .
C25 C 0.9085(3) 0.43932(15) 0.7714(3) 0.0429(9) Uani 1 1 d . . . . .
C26 C 1.0170(4) 0.41959(18) 0.7616(3) 0.0671(14) Uani 1 1 d . . . . .
H26A H 1.0357 0.4114 0.7106 0.081 Uiso 1 1 calc R U . . .
C27 C 1.0970(4) 0.4118(2) 0.8247(5) 0.097(2) Uani 1 1 d . . . . .
H27A H 1.1698 0.3984 0.8165 0.117 Uiso 1 1 calc R U . . .
C28 C 1.0730(5) 0.4232(2) 0.8988(5) 0.095(2) Uani 1 1 d . . . . .
H28A H 1.1275 0.4164 0.9421 0.114 Uiso 1 1 calc R U . . .
C29 C 0.9685(4) 0.44456(18) 0.9102(3) 0.0670(15) Uani 1 1 d . . . . .
H29A H 0.9526 0.4537 0.9614 0.080 Uiso 1 1 calc R U . . .
C30 C 0.8858(3) 0.45293(15) 0.8473(2) 0.0417(9) Uani 1 1 d . . . . .
C31 C 0.7401(3) 0.53350(15) 0.7413(2) 0.0356(8) Uani 1 1 d . . . . .
C32 C 0.7202(3) 0.58452(17) 0.7096(3) 0.0504(10) Uani 1 1 d . . . . .
H32A H 0.7119 0.5888 0.6546 0.061 Uiso 1 1 calc R U . . .
C33 C 0.7123(4) 0.62956(19) 0.7569(4) 0.0691(15) Uani 1 1 d . . . . .
H33A H 0.6998 0.6641 0.7340 0.083 Uiso 1 1 calc R U . . .
C34 C 0.7227(4) 0.6240(2) 0.8362(4) 0.0705(16) Uani 1 1 d . . . . .
H34A H 0.7158 0.6546 0.8685 0.085 Uiso 1 1 calc R U . . .
C35 C 0.7430(3) 0.57446(19) 0.8690(3) 0.0538(12) Uani 1 1 d . . . . .
H35A H 0.7512 0.5711 0.9242 0.065 Uiso 1 1 calc R U . . .
C36 C 0.7517(3) 0.52907(15) 0.8237(2) 0.0385(9) Uani 1 1 d . . . . .
K1 K 0.77413(7) 0.16278(3) 0.77296(5) 0.03797(19) Uiso 1 1 d . . . . .
O1 O 0.9265(3) 0.24550(19) 0.7510(3) 0.0546(12) Uani 0.697(4) 1 d . . P B 1
O2 O 0.7467(3) 0.26468(16) 0.8439(3) 0.0448(11) Uani 0.697(4) 1 d . . P B 1
O3 O 0.6358(3) 0.16878(15) 0.8915(2) 0.0378(10) Uani 0.697(4) 1 d . . P B 1
O4 O 0.6215(3) 0.08068(15) 0.7919(2) 0.0463(11) Uani 0.697(4) 1 d . . P B 1
O5 O 0.7934(4) 0.06634(17) 0.6960(3) 0.0586(13) Uani 0.697(4) 1 d . . P B 1
O6 O 0.9214(4) 0.1551(2) 0.6555(3) 0.0611(14) Uani 0.697(4) 1 d . . P B 1
C9 C 0.4550(4) 0.3415(2) 0.7112(2) 0.0564(13) Uani 0.697(4) 1 d . . P A 1
H9 H 0.3968 0.3249 0.7416 0.068 Uiso 0.697(4) 1 calc R U P B 1
C24 C 0.7721(3) 0.47491(17) 0.8618(2) 0.0434(10) Uani 0.697(4) 1 d . . P A 1
H24 H 0.7702 0.4792 0.9193 0.052 Uiso 0.697(4) 1 calc R U P B 1
C37 C 1.0152(6) 0.1897(3) 0.6648(5) 0.071(2) Uani 0.697(4) 1 d . . P B 1
H37A H 1.0540 0.1895 0.6166 0.086 Uiso 0.697(4) 1 calc R U P B 1
H37B H 1.0695 0.1768 0.7083 0.086 Uiso 0.697(4) 1 calc R U P B 1
C38 C 0.9797(6) 0.2456(3) 0.6813(6) 0.061(2) Uani 0.697(4) 1 d . . P B 1
H38A H 1.0466 0.2696 0.6871 0.073 Uiso 0.697(4) 1 calc R U P B 1
H38B H 0.9264 0.2591 0.6376 0.073 Uiso 0.697(4) 1 calc R U P B 1
C39 C 0.8904(6) 0.2979(2) 0.7730(5) 0.064(2) Uani 0.697(4) 1 d . . P B 1
H39A H 0.8306 0.3114 0.7335 0.077 Uiso 0.697(4) 1 calc R U P B 1
H39B H 0.9550 0.3233 0.7757 0.077 Uiso 0.697(4) 1 calc R U P B 1
C40 C 0.8465(6) 0.2947(4) 0.8494(7) 0.059(2) Uani 0.697(4) 1 d . . P B 1
H40A H 0.9037 0.2776 0.8875 0.071 Uiso 0.697(4) 1 calc R U P B 1
H40B H 0.8316 0.3313 0.8683 0.071 Uiso 0.697(4) 1 calc R U P B 1
C41 C 0.7097(6) 0.2562(3) 0.9190(4) 0.0519(18) Uani 0.697(4) 1 d . . P B 1
H41A H 0.6920 0.2911 0.9426 0.062 Uiso 0.697(4) 1 calc R U P B 1
H41B H 0.7699 0.2383 0.9537 0.062 Uiso 0.697(4) 1 calc R U P B 1
C42 C 0.6066(9) 0.2218(3) 0.9091(6) 0.047(2) Uani 0.697(4) 1 d . . P B 1
H42A H 0.5690 0.2221 0.9578 0.057 Uiso 0.697(4) 1 calc R U P B 1
H42B H 0.5527 0.2362 0.8665 0.057 Uiso 0.697(4) 1 calc R U P B 1
C43 C 0.5404(5) 0.1332(3) 0.8851(4) 0.0459(15) Uani 0.697(4) 1 d . . P B 1
H43A H 0.4820 0.1466 0.8446 0.055 Uiso 0.697(4) 1 calc R U P B 1
H43B H 0.5070 0.1320 0.9354 0.055 Uiso 0.697(4) 1 calc R U P B 1
C44 C 0.5764(9) 0.0781(4) 0.8641(7) 0.049(2) Uani 0.697(4) 1 d . . P B 1
H44A H 0.6344 0.0644 0.9048 0.059 Uiso 0.697(4) 1 calc R U P B 1
H44B H 0.5108 0.0534 0.8605 0.059 Uiso 0.697(4) 1 calc R U P B 1
C45 C 0.6494(8) 0.0285(3) 0.7658(4) 0.062(2) Uani 0.697(4) 1 d . . P B 1
H45A H 0.5817 0.0051 0.7618 0.074 Uiso 0.697(4) 1 calc R U P B 1
H45B H 0.7084 0.0121 0.8032 0.074 Uiso 0.697(4) 1 calc R U P B 1
C46 C 0.6929(10) 0.0344(4) 0.6861(6) 0.073(3) Uani 0.697(4) 1 d . . P B 1
H46A H 0.7099 -0.0014 0.6650 0.088 Uiso 0.697(4) 1 calc R U P B 1
H46B H 0.6351 0.0521 0.6491 0.088 Uiso 0.697(4) 1 calc R U P B 1
C47 C 0.8460(7) 0.0687(3) 0.6260(4) 0.070(2) Uani 0.697(4) 1 d . U P B 1
H47A H 0.7929 0.0843 0.5839 0.084 Uiso 0.697(4) 1 calc R U P B 1
H47B H 0.8659 0.0319 0.6102 0.084 Uiso 0.697(4) 1 calc R U P B 1
C48 C 0.9537(8) 0.1034(3) 0.6383(5) 0.063(3) Uani 0.697(4) 1 d . U P B 1
H48A H 1.0059 0.0888 0.6818 0.076 Uiso 0.697(4) 1 calc R U P B 1
H48B H 0.9933 0.1034 0.5905 0.076 Uiso 0.697(4) 1 calc R U P B 1
O1A O 0.8750(15) 0.2588(8) 0.8037(11) 0.127(6) Uiso 0.303(4) 1 d D . P B 2
O2A O 0.6999(10) 0.2217(5) 0.8905(7) 0.071(3) Uiso 0.303(4) 1 d D . P B 2
O3A O 0.5874(8) 0.1249(3) 0.8422(5) 0.045(3) Uiso 0.303(4) 1 d D . P B 2
O4A O 0.7003(8) 0.0532(4) 0.7531(6) 0.050(3) Uiso 0.303(4) 1 d D . P B 2
O5A O 0.8499(10) 0.0953(5) 0.6507(7) 0.062(3) Uiso 0.303(4) 1 d D . P B 2
O6A O 0.944(2) 0.1969(9) 0.6843(13) 0.153(8) Uiso 0.303(4) 1 d D . P B 2
C9A C 0.4550(4) 0.3415(2) 0.7112(2) 0.0564(13) Uani 0.303(4) 1 d . . P A 2
H9A H 0.3970 0.3250 0.7418 0.068 Uiso 0.303(4) 1 calc R U P B 2
C24A C 0.7721(3) 0.47491(17) 0.8618(2) 0.0434(10) Uani 0.303(4) 1 d . . P A 2
H24A H 0.7708 0.4794 0.9194 0.052 Uiso 0.303(4) 1 calc R U P B 2
C37A C 0.987(3) 0.2385(14) 0.701(2) 0.21(3) Uiso 0.303(4) 1 d D . P B 2
H37C H 0.9857 0.2587 0.6513 0.258 Uiso 0.303(4) 1 calc R U P B 2
H37D H 1.0681 0.2300 0.7166 0.258 Uiso 0.303(4) 1 calc R U P B 2
C38A C 0.9559(16) 0.2766(7) 0.7575(10) 0.167(17) Uiso 0.303(4) 1 d D . P B 2
H38C H 1.0247 0.2867 0.7918 0.200 Uiso 0.303(4) 1 calc R U P B 2
H38D H 0.9271 0.3094 0.7297 0.200 Uiso 0.303(4) 1 calc R U P B 2
C39A C 0.846(2) 0.2832(14) 0.866(2) 0.16(2) Uiso 0.303(4) 1 d D . P B 2
H39C H 0.8583 0.3223 0.8590 0.191 Uiso 0.303(4) 1 calc R U P B 2
H39D H 0.8978 0.2713 0.9110 0.191 Uiso 0.303(4) 1 calc R U P B 2
C40A C 0.731(2) 0.2754(11) 0.8837(18) 0.118(14) Uiso 0.303(4) 1 d D . P B 2
H40C H 0.7214 0.2940 0.9334 0.141 Uiso 0.303(4) 1 calc R U P B 2
H40D H 0.6788 0.2925 0.8424 0.141 Uiso 0.303(4) 1 calc R U P B 2
C41A C 0.586(3) 0.2126(6) 0.899(2) 0.078(13) Uiso 0.303(4) 1 d D . P B 2
H41C H 0.5387 0.2264 0.8526 0.094 Uiso 0.303(4) 1 calc R U P B 2
H41D H 0.5650 0.2324 0.9453 0.094 Uiso 0.303(4) 1 calc R U P B 2
C42A C 0.5645(14) 0.1562(5) 0.9083(9) 0.047(4) Uiso 0.303(4) 1 d D . P B 2
H42C H 0.6120 0.1428 0.9549 0.057 Uiso 0.303(4) 1 calc R U P B 2
H42D H 0.4843 0.1511 0.9175 0.057 Uiso 0.303(4) 1 calc R U P B 2
C43A C 0.578(3) 0.0711(12) 0.8504(17) 0.073(11) Uiso 0.303(4) 1 d D . P B 2
H43C H 0.5031 0.0629 0.8681 0.088 Uiso 0.303(4) 1 calc R U P B 2
H43D H 0.6367 0.0586 0.8913 0.088 Uiso 0.303(4) 1 calc R U P B 2
C44A C 0.5894(13) 0.0419(6) 0.7790(8) 0.050(4) Uiso 0.303(4) 1 d D . P B 2
H44C H 0.5290 0.0529 0.7382 0.060 Uiso 0.303(4) 1 calc R U P B 2
H44D H 0.5817 0.0028 0.7882 0.060 Uiso 0.303(4) 1 calc R U P B 2
C45A C 0.7264(15) 0.0279(9) 0.6917(15) 0.057(7) Uiso 0.303(4) 1 d D . P B 2
H45C H 0.6669 0.0354 0.6484 0.068 Uiso 0.303(4) 1 calc R U P B 2
H45D H 0.7245 -0.0112 0.7025 0.068 Uiso 0.303(4) 1 calc R U P B 2
C46A C 0.8354(13) 0.0405(8) 0.6649(12) 0.080(6) Uiso 0.303(4) 1 d D . P B 2
H46C H 0.8963 0.0283 0.7047 0.096 Uiso 0.303(4) 1 calc R U P B 2
H46D H 0.8432 0.0202 0.6163 0.096 Uiso 0.303(4) 1 calc R U P B 2
C47A C 0.957(3) 0.1094(7) 0.634(3) 0.18(2) Uiso 0.303(4) 1 d D . P B 2
H47C H 0.9775 0.0883 0.5885 0.214 Uiso 0.303(4) 1 calc R U P B 2
H47D H 1.0129 0.1017 0.6789 0.214 Uiso 0.303(4) 1 calc R U P B 2
C48A C 0.958(2) 0.1662(7) 0.6154(15) 0.112(9) Uiso 0.303(4) 1 d D . P B 2
H48C H 1.0310 0.1758 0.5957 0.134 Uiso 0.303(4) 1 calc R U P B 2
H48D H 0.8963 0.1746 0.5742 0.134 Uiso 0.303(4) 1 calc R U P B 2
O7 O 0.9385(3) 0.14625(16) 0.8992(2) 0.0876(12) Uani 1 1 d . . . . .
C49 C 1.0163(7) 0.1141(3) 0.8751(4) 0.111(3) Uani 1 1 d . . . . .
H49A H 1.0909 0.1217 0.9043 0.133 Uiso 1 1 calc R U . . .
H49B H 1.0226 0.1200 0.8189 0.133 Uiso 1 1 calc R U . . .
C50 C 0.9828(7) 0.0586(3) 0.8885(4) 0.108(2) Uani 1 1 d . . . . .
H50A H 1.0495 0.0350 0.9005 0.130 Uiso 1 1 calc R U . . .
H50B H 0.9345 0.0439 0.8431 0.130 Uiso 1 1 calc R U . . .
C51 C 0.9159(5) 0.0657(2) 0.9599(5) 0.104(2) Uani 1 1 d . . . . .
H51A H 0.8398 0.0492 0.9502 0.124 Uiso 1 1 calc R U . . .
H51B H 0.9566 0.0489 1.0068 0.124 Uiso 1 1 calc R U . . .
C52 C 0.9072(5) 0.1245(2) 0.9700(3) 0.0758(16) Uani 1 1 d . . . . .
H52A H 0.8288 0.1350 0.9783 0.091 Uiso 1 1 calc R U . . .
H52B H 0.9592 0.1370 1.0150 0.091 Uiso 1 1 calc R U . . .
O1S O 0.2919(4) 0.26886(19) 0.4038(3) 0.1066(14) Uani 1 1 d . . . . .
C1S C 0.1877(5) 0.2412(3) 0.3934(4) 0.112(3) Uani 1 1 d . . . . .
H1SA H 0.1958 0.2081 0.3626 0.134 Uiso 1 1 calc R U . . .
H1SB H 0.1294 0.2642 0.3647 0.134 Uiso 1 1 calc DR U . . .
C2S C 0.1531(6) 0.2273(3) 0.4709(4) 0.106(2) Uani 1 1 d . . . . .
H2SA H 0.0707 0.2328 0.4720 0.127 Uiso 1 1 calc R U . . .
H2SB H 0.1715 0.1894 0.4840 0.127 Uiso 1 1 calc R U . . .
C3S C 0.2161(5) 0.2629(2) 0.5247(3) 0.0849(17) Uani 1 1 d . . . . .
H3SA H 0.2461 0.2432 0.5723 0.102 Uiso 1 1 calc R U . . .
H3SB H 0.1671 0.2925 0.5399 0.102 Uiso 1 1 calc R U . . .
C4S C 0.3091(4) 0.2842(2) 0.4843(3) 0.0809(17) Uani 1 1 d . . . . .
H4SA H 0.3114 0.3239 0.4887 0.097 Uiso 1 1 calc R U . . .
H4SB H 0.3822 0.2698 0.5084 0.097 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 N2 1.994(4) . ?
Ru1 N2A 2.001(4) . ?
Ru1 N1A 2.068(4) . ?
Ru1 N1 2.092(4) . ?
Ru1 C22 2.113(3) . ?
Ru1 C23 2.121(3) . ?
Ru1 C7 2.122(3) . ?
Ru1 C8 2.125(3) . ?
N1 C1 1.501(9) . ?
N1 C9 1.524(6) . ?
N1 H1 1.0000 . ?
N2 C2 1.446(8) . ?
N2 C24 1.477(6) . ?
C1 C2 1.532(10) . ?
C1 C6 1.540(9) . ?
C1 H1A 1.0000 . ?
C2 C3 1.526(9) . ?
C2 H2A 1.0000 . ?
C3 C4 1.466(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.476(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.505(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N1A C1A 1.441(13) . ?
N1A C9A 1.530(7) . ?
N1A H1A1 1.0000 . ?
N2A C24A 1.507(7) . ?
N2A C2A 1.522(12) . ?
C1A C6A 1.508(15) . ?
C1A C2A 1.541(14) . ?
C1A H1AA 1.0000 . ?
C2A C3A 1.512(14) . ?
C2A H2AA 1.0000 . ?
C3A C4A 1.467(14) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A C5A 1.479(15) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A C6A 1.570(16) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7 C8 1.445(5) . ?
C7 C21 1.463(5) . ?
C7 H7A 1.0000 . ?
C8 C10 1.469(5) . ?
C8 H8A 1.0000 . ?
C10 C11 1.398(6) . ?
C10 C15 1.406(6) . ?
C11 C12 1.384(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.361(8) . ?
C12 K1 3.224(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(8) . ?
C13 K1 3.359(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(6) . ?
C14 H14 0.9500 . ?
C15 C9A 1.505(6) . ?
C15 C9 1.505(6) . ?
C16 C17 1.393(6) . ?
C16 C21 1.415(5) . ?
C16 C9A 1.500(6) . ?
C16 C9 1.500(6) . ?
C17 C18 1.379(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.366(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.387(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.404(6) . ?
C20 H20A 0.9500 . ?
C22 C23 1.435(5) . ?
C22 C31 1.471(5) . ?
C22 H22A 1.0000 . ?
C23 C25 1.469(5) . ?
C23 H23A 1.0000 . ?
C25 C30 1.405(6) . ?
C25 C26 1.405(6) . ?
C26 C27 1.381(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.367(9) . ?
C27 H27A 0.9500 . ?
C28 C29 1.382(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.400(6) . ?
C29 H29A 0.9500 . ?
C30 C24A 1.501(6) . ?
C30 C24 1.501(6) . ?
C31 C32 1.391(5) . ?
C31 C36 1.417(5) . ?
C32 C33 1.394(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.366(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.367(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.383(5) . ?
C35 H35A 0.9500 . ?
C36 C24A 1.507(6) . ?
C36 C24 1.507(6) . ?
K1 O1A 2.699(19) . ?
K1 O2A 2.720(13) . ?
K1 O3 2.754(4) . ?
K1 O5 2.761(4) . ?
K1 O4 2.772(4) . ?
K1 O6A 2.79(3) . ?
K1 O3A 2.788(10) . ?
K1 O1 2.791(5) . ?
K1 O6 2.815(4) . ?
K1 O2 2.847(4) . ?
K1 O4A 2.872(11) . ?
K1 O5A 2.907(13) . ?
O1 C38 1.413(9) . ?
O1 C39 1.436(8) . ?
O2 C40 1.394(8) . ?
O2 C41 1.425(9) . ?
O3 C42 1.405(8) . ?
O3 C43 1.433(7) . ?
O4 C44 1.407(10) . ?
O4 C45 1.423(8) . ?
O5 C47 1.416(9) . ?
O5 C46 1.429(11) . ?
O6 C48 1.384(9) . ?
O6 C37 1.403(9) . ?
C9 H9 1.0000 . ?
C24 H24 1.0000 . ?
C37 C38 1.489(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.469(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.489(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.489(13) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.523(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.540(13) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O1A C39A 1.30(3) . ?
O1A C38A 1.383(10) . ?
O2A C41A 1.39(3) . ?
O2A C40A 1.39(3) . ?
O3A C43A 1.35(3) . ?
O3A C42A 1.428(17) . ?
O4A C45A 1.30(2) . ?
O4A C44A 1.461(17) . ?
O5A C47A 1.38(3) . ?
O5A C46A 1.40(2) . ?
O6A C37A 1.18(3) . ?
O6A C48A 1.44(3) . ?
C9A H9A 1.0000 . ?
C24A H24A 1.0000 . ?
C37A C38A 1.436(10) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A C40A 1.446(10) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41A C42A 1.439(10) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C43A C44A 1.448(10) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C45A C46A 1.452(9) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C47A C48A 1.447(10) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
O7 C49 1.321(6) . ?
O7 C52 1.420(5) . ?
C49 C50 1.462(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.543(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.478(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O1S C1S 1.411(7) . ?
O1S C4S 1.433(6) . ?
C1S C2S 1.479(9) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.434(8) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.465(7) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 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
N2A Ru1 N1A 80.9(3) . . ?
N2 Ru1 N1 80.2(2) . . ?
N2 Ru1 C22 88.57(19) . . ?
N2A Ru1 C22 94.3(2) . . ?
N1A Ru1 C22 144.9(3) . . ?
N1 Ru1 C22 164.33(18) . . ?
N2 Ru1 C23 93.30(19) . . ?
N2A Ru1 C23 89.3(2) . . ?
N1A Ru1 C23 169.3(2) . . ?
N1 Ru1 C23 151.1(2) . . ?
C22 Ru1 C23 39.62(14) . . ?
N2 Ru1 C7 153.9(2) . . ?
N2A Ru1 C7 166.3(2) . . ?
N1A Ru1 C7 87.9(2) . . ?
N1 Ru1 C7 94.97(17) . . ?
C22 Ru1 C7 90.31(13) . . ?
C23 Ru1 C7 102.34(14) . . ?
N2 Ru1 C8 161.6(2) . . ?
N2A Ru1 C8 148.5(2) . . ?
N1A Ru1 C8 94.3(2) . . ?
N1 Ru1 C8 86.76(17) . . ?
C22 Ru1 C8 106.49(14) . . ?
C23 Ru1 C8 91.87(13) . . ?
C7 Ru1 C8 39.78(14) . . ?
C1 N1 C9 111.6(5) . . ?
C1 N1 Ru1 107.2(4) . . ?
C9 N1 Ru1 114.4(3) . . ?
C1 N1 H1 107.8 . . ?
C9 N1 H1 107.8 . . ?
Ru1 N1 H1 107.8 . . ?
C2 N2 C24 118.2(4) . . ?
C2 N2 Ru1 116.8(4) . . ?
C24 N2 Ru1 119.9(3) . . ?
N1 C1 C2 105.6(6) . . ?
N1 C1 C6 115.5(6) . . ?
C2 C1 C6 111.0(6) . . ?
N1 C1 H1A 108.2 . . ?
C2 C1 H1A 108.2 . . ?
C6 C1 H1A 108.2 . . ?
N2 C2 C3 115.6(6) . . ?
N2 C2 C1 106.3(5) . . ?
C3 C2 C1 107.2(6) . . ?
N2 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C4 C3 C2 114.9(6) . . ?
C4 C3 H3A 108.5 . . ?
C2 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C3 C4 C5 116.4(6) . . ?
C3 C4 H4A 108.2 . . ?
C5 C4 H4A 108.2 . . ?
C3 C4 H4B 108.2 . . ?
C5 C4 H4B 108.2 . . ?
H4A C4 H4B 107.3 . . ?
C4 C5 C6 114.0(6) . . ?
C4 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C5 C6 C1 109.9(6) . . ?
C5 C6 H6A 109.7 . . ?
C1 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C1 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C1A N1A C9A 114.8(7) . . ?
C1A N1A Ru1 112.1(5) . . ?
C9A N1A Ru1 115.4(4) . . ?
C1A N1A H1A1 104.3 . . ?
C9A N1A H1A1 104.3 . . ?
Ru1 N1A H1A1 104.3 . . ?
C24A N2A C2A 111.0(6) . . ?
C24A N2A Ru1 117.9(4) . . ?
C2A N2A Ru1 111.7(5) . . ?
N1A C1A C6A 114.5(9) . . ?
N1A C1A C2A 106.2(9) . . ?
C6A C1A C2A 110.1(9) . . ?
N1A C1A H1AA 108.6 . . ?
C6A C1A H1AA 108.6 . . ?
C2A C1A H1AA 108.6 . . ?
C3A C2A N2A 115.5(8) . . ?
C3A C2A C1A 110.6(9) . . ?
N2A C2A C1A 103.7(8) . . ?
C3A C2A H2AA 108.9 . . ?
N2A C2A H2AA 108.9 . . ?
C1A C2A H2AA 108.9 . . ?
C4A C3A C2A 116.4(9) . . ?
C4A C3A H3AA 108.2 . . ?
C2A C3A H3AA 108.2 . . ?
C4A C3A H3AB 108.2 . . ?
C2A C3A H3AB 108.2 . . ?
H3AA C3A H3AB 107.4 . . ?
C3A C4A C5A 116.3(9) . . ?
C3A C4A H4AA 108.2 . . ?
C5A C4A H4AA 108.2 . . ?
C3A C4A H4AB 108.2 . . ?
C5A C4A H4AB 108.2 . . ?
H4AA C4A H4AB 107.4 . . ?
C4A C5A C6A 113.8(10) . . ?
C4A C5A H5AA 108.8 . . ?
C6A C5A H5AA 108.8 . . ?
C4A C5A H5AB 108.8 . . ?
C6A C5A H5AB 108.8 . . ?
H5AA C5A H5AB 107.7 . . ?
C1A C6A C5A 109.8(10) . . ?
C1A C6A H6AA 109.7 . . ?
C5A C6A H6AA 109.7 . . ?
C1A C6A H6AB 109.7 . . ?
C5A C6A H6AB 109.7 . . ?
H6AA C6A H6AB 108.2 . . ?
C8 C7 C21 125.1(3) . . ?
C8 C7 Ru1 70.21(19) . . ?
C21 C7 Ru1 113.5(2) . . ?
C8 C7 H7A 113.5 . . ?
C21 C7 H7A 113.5 . . ?
Ru1 C7 H7A 113.5 . . ?
C7 C8 C10 124.6(3) . . ?
C7 C8 Ru1 70.01(19) . . ?
C10 C8 Ru1 116.4(2) . . ?
C7 C8 H8A 113.0 . . ?
C10 C8 H8A 113.0 . . ?
Ru1 C8 H8A 113.0 . . ?
C11 C10 C15 116.7(4) . . ?
C11 C10 C8 119.3(4) . . ?
C15 C10 C8 124.0(4) . . ?
C12 C11 C10 122.5(5) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C13 C12 C11 120.4(5) . . ?
C13 C12 K1 83.7(3) . . ?
C11 C12 K1 110.0(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
K1 C12 H12 76.5 . . ?
C12 C13 C14 118.8(5) . . ?
C12 C13 K1 72.6(3) . . ?
C14 C13 K1 113.8(3) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
K1 C13 H13 84.1 . . ?
C13 C14 C15 121.7(5) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C10 119.9(5) . . ?
C14 C15 C9A 120.4(4) . . ?
C10 C15 C9A 119.7(4) . . ?
C14 C15 C9 120.4(4) . . ?
C10 C15 C9 119.7(4) . . ?
C17 C16 C21 119.1(4) . . ?
C17 C16 C9A 119.8(4) . . ?
C21 C16 C9A 121.1(3) . . ?
C17 C16 C9 119.8(4) . . ?
C21 C16 C9 121.1(3) . . ?
C18 C17 C16 121.9(5) . . ?
C18 C17 H17A 119.0 . . ?
C16 C17 H17A 119.0 . . ?
C19 C18 C17 119.5(5) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C18 C19 C20 120.1(5) . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C19 C20 C21 121.8(5) . . ?
C19 C20 H20A 119.1 . . ?
C21 C20 H20A 119.1 . . ?
C20 C21 C16 117.5(4) . . ?
C20 C21 C7 119.1(4) . . ?
C16 C21 C7 123.4(4) . . ?
C23 C22 C31 124.4(3) . . ?
C23 C22 Ru1 70.50(19) . . ?
C31 C22 Ru1 116.3(2) . . ?
C23 C22 H22A 113.0 . . ?
C31 C22 H22A 113.0 . . ?
Ru1 C22 H22A 113.0 . . ?
C22 C23 C25 124.1(3) . . ?
C22 C23 Ru1 69.88(19) . . ?
C25 C23 Ru1 115.0(2) . . ?
C22 C23 H23A 113.5 . . ?
C25 C23 H23A 113.5 . . ?
Ru1 C23 H23A 113.5 . . ?
C30 C25 C26 117.6(4) . . ?
C30 C25 C23 123.5(3) . . ?
C26 C25 C23 118.9(4) . . ?
C27 C26 C25 121.2(6) . . ?
C27 C26 H26A 119.4 . . ?
C25 C26 H26A 119.4 . . ?
C28 C27 C26 120.9(5) . . ?
C28 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
C27 C28 C29 119.3(5) . . ?
C27 C28 H28A 120.4 . . ?
C29 C28 H28A 120.4 . . ?
C28 C29 C30 121.0(5) . . ?
C28 C29 H29A 119.5 . . ?
C30 C29 H29A 119.5 . . ?
C29 C30 C25 119.8(4) . . ?
C29 C30 C24A 119.7(4) . . ?
C25 C30 C24A 120.4(3) . . ?
C29 C30 C24 119.7(4) . . ?
C25 C30 C24 120.4(3) . . ?
C32 C31 C36 117.3(4) . . ?
C32 C31 C22 120.0(4) . . ?
C36 C31 C22 122.7(3) . . ?
C31 C32 C33 121.6(4) . . ?
C31 C32 H32A 119.2 . . ?
C33 C32 H32A 119.2 . . ?
C34 C33 C32 119.9(5) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C33 C34 C35 119.9(4) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C34 C35 C36 121.5(5) . . ?
C34 C35 H35A 119.2 . . ?
C36 C35 H35A 119.2 . . ?
C35 C36 C31 119.8(4) . . ?
C35 C36 C24A 120.1(4) . . ?
C31 C36 C24A 120.1(3) . . ?
C35 C36 C24 120.1(4) . . ?
C31 C36 C24 120.1(3) . . ?
O1A K1 O2A 63.2(4) . . ?
O3 K1 O5 119.24(13) . . ?
O3 K1 O4 60.35(12) . . ?
O5 K1 O4 60.29(14) . . ?
O1A K1 O6A 60.4(6) . . ?
O2A K1 O6A 123.6(5) . . ?
O1A K1 O3A 124.8(4) . . ?
O2A K1 O3A 62.0(3) . . ?
O6A K1 O3A 172.1(5) . . ?
O3 K1 O1 120.35(13) . . ?
O5 K1 O1 119.21(15) . . ?
O4 K1 O1 178.94(13) . . ?
O3 K1 O6 178.01(12) . . ?
O5 K1 O6 60.50(15) . . ?
O4 K1 O6 119.82(15) . . ?
O1 K1 O6 59.50(15) . . ?
O3 K1 O2 61.96(12) . . ?
O5 K1 O2 176.51(13) . . ?
O4 K1 O2 120.00(13) . . ?
O1 K1 O2 60.45(13) . . ?
O6 K1 O2 118.43(15) . . ?
O1A K1 O4A 170.5(4) . . ?
O2A K1 O4A 118.8(3) . . ?
O6A K1 O4A 116.9(5) . . ?
O3A K1 O4A 58.9(3) . . ?
O1A K1 O5A 119.2(4) . . ?
O2A K1 O5A 177.4(3) . . ?
O6A K1 O5A 58.8(5) . . ?
O3A K1 O5A 115.8(3) . . ?
O4A K1 O5A 58.7(3) . . ?
C38 O1 C39 113.2(5) . . ?
C38 O1 K1 118.0(4) . . ?
C39 O1 K1 114.7(3) . . ?
C40 O2 C41 110.9(6) . . ?
C40 O2 K1 111.8(4) . . ?
C41 O2 K1 108.6(3) . . ?
C42 O3 C43 112.7(6) . . ?
C42 O3 K1 113.0(4) . . ?
C43 O3 K1 115.9(3) . . ?
C44 O4 C45 111.2(6) . . ?
C44 O4 K1 116.8(5) . . ?
C45 O4 K1 117.2(4) . . ?
C47 O5 C46 110.9(6) . . ?
C47 O5 K1 116.1(4) . . ?
C46 O5 K1 115.5(5) . . ?
C48 O6 C37 111.1(6) . . ?
C48 O6 K1 115.0(4) . . ?
C37 O6 K1 115.0(4) . . ?
C16 C9 C15 112.4(3) . . ?
C16 C9 N1 120.7(4) . . ?
C15 C9 N1 98.8(4) . . ?
C16 C9 H9 108.1 . . ?
C15 C9 H9 108.1 . . ?
N1 C9 H9 108.1 . . ?
N2 C24 C30 117.3(4) . . ?
N2 C24 C36 102.5(4) . . ?
C30 C24 C36 111.1(3) . . ?
N2 C24 H24 108.5 . . ?
C30 C24 H24 108.5 . . ?
C36 C24 H24 108.5 . . ?
O6 C37 C38 110.9(6) . . ?
O6 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
O6 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.0 . . ?
O1 C38 C37 108.7(6) . . ?
O1 C38 H38A 109.9 . . ?
C37 C38 H38A 109.9 . . ?
O1 C38 H38B 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
O1 C39 C40 109.3(6) . . ?
O1 C39 H39A 109.8 . . ?
C40 C39 H39A 109.8 . . ?
O1 C39 H39B 109.8 . . ?
C40 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
O2 C40 C39 110.3(7) . . ?
O2 C40 H40A 109.6 . . ?
C39 C40 H40A 109.6 . . ?
O2 C40 H40B 109.6 . . ?
C39 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
O2 C41 C42 108.0(6) . . ?
O2 C41 H41A 110.1 . . ?
C42 C41 H41A 110.1 . . ?
O2 C41 H41B 110.1 . . ?
C42 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
O3 C42 C41 110.2(6) . . ?
O3 C42 H42A 109.6 . . ?
C41 C42 H42A 109.6 . . ?
O3 C42 H42B 109.6 . . ?
C41 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
O3 C43 C44 110.0(6) . . ?
O3 C43 H43A 109.7 . . ?
C44 C43 H43A 109.7 . . ?
O3 C43 H43B 109.7 . . ?
C44 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
O4 C44 C43 108.6(7) . . ?
O4 C44 H44A 110.0 . . ?
C43 C44 H44A 110.0 . . ?
O4 C44 H44B 110.0 . . ?
C43 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
O4 C45 C46 108.0(6) . . ?
O4 C45 H45A 110.1 . . ?
C46 C45 H45A 110.1 . . ?
O4 C45 H45B 110.1 . . ?
C46 C45 H45B 110.1 . . ?
H45A C45 H45B 108.4 . . ?
O5 C46 C45 107.6(7) . . ?
O5 C46 H46A 110.2 . . ?
C45 C46 H46A 110.2 . . ?
O5 C46 H46B 110.2 . . ?
C45 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
O5 C47 C48 109.8(6) . . ?
O5 C47 H47A 109.7 . . ?
C48 C47 H47A 109.7 . . ?
O5 C47 H47B 109.7 . . ?
C48 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
O6 C48 C47 107.8(6) . . ?
O6 C48 H48A 110.1 . . ?
C47 C48 H48A 110.1 . . ?
O6 C48 H48B 110.1 . . ?
C47 C48 H48B 110.1 . . ?
H48A C48 H48B 108.5 . . ?
C39A O1A C38A 125.4(19) . . ?
C39A O1A K1 115.1(14) . . ?
C38A O1A K1 119.4(13) . . ?
C41A O2A C40A 115.6(15) . . ?
C41A O2A K1 112.6(12) . . ?
C40A O2A K1 110.2(12) . . ?
C43A O3A C42A 115.5(12) . . ?
C43A O3A K1 117.3(13) . . ?
C42A O3A K1 112.5(7) . . ?
C45A O4A C44A 117.1(12) . . ?
C45A O4A K1 117.5(10) . . ?
C44A O4A K1 114.8(8) . . ?
C47A O5A C46A 114.7(14) . . ?
C47A O5A K1 111.7(16) . . ?
C46A O5A K1 112.5(9) . . ?
C37A O6A C48A 126(3) . . ?
C37A O6A K1 117.2(18) . . ?
C48A O6A K1 116.5(15) . . ?
C16 C9A C15 112.4(3) . . ?
C16 C9A N1A 94.4(4) . . ?
C15 C9A N1A 124.2(4) . . ?
C16 C9A H9A 108.2 . . ?
C15 C9A H9A 108.2 . . ?
N1A C9A H9A 108.2 . . ?
C30 C24A N2A 100.7(4) . . ?
C30 C24A C36 111.1(3) . . ?
N2A C24A C36 119.7(4) . . ?
C30 C24A H24A 108.3 . . ?
N2A C24A H24A 108.3 . . ?
C36 C24A H24A 108.3 . . ?
O6A C37A C38A 127(3) . . ?
O6A C37A K1 45.3(17) . . ?
C38A C37A K1 82.2(13) . . ?
O6A C37A H37C 105.5 . . ?
C38A C37A H37C 105.5 . . ?
K1 C37A H37C 129.1 . . ?
O6A C37A H37D 105.5 . . ?
C38A C37A H37D 105.5 . . ?
K1 C37A H37D 120.4 . . ?
H37C C37A H37D 106.1 . . ?
O1A C38A C37A 115.2(15) . . ?
O1A C38A H38C 108.5 . . ?
C37A C38A H38C 108.5 . . ?
O1A C38A H38D 108.5 . . ?
C37A C38A H38D 108.5 . . ?
H38C C38A H38D 107.5 . . ?
O1A C39A C40A 117(2) . . ?
O1A C39A K1 45.0(13) . . ?
C40A C39A K1 77.9(15) . . ?
O1A C39A H39C 108.1 . . ?
C40A C39A H39C 108.1 . . ?
K1 C39A H39C 146.1 . . ?
O1A C39A H39D 108.1 . . ?
C40A C39A H39D 108.1 . . ?
K1 C39A H39D 102.0 . . ?
H39C C39A H39D 107.3 . . ?
O2A C40A C39A 114(2) . . ?
O2A C40A K1 47.6(10) . . ?
C39A C40A K1 78.0(15) . . ?
O2A C40A H40C 108.7 . . ?
C39A C40A H40C 108.7 . . ?
K1 C40A H40C 153.2 . . ?
O2A C40A H40D 108.7 . . ?
C39A C40A H40D 108.7 . . ?
K1 C40A H40D 93.9 . . ?
H40C C40A H40D 107.6 . . ?
O2A C41A C42A 111(2) . . ?
O2A C41A K1 45.8(10) . . ?
C42A C41A K1 81.6(13) . . ?
O2A C41A H41C 109.5 . . ?
C42A C41A H41C 109.5 . . ?
K1 C41A H41C 88.0 . . ?
O2A C41A H41D 109.5 . . ?
C42A C41A H41D 109.5 . . ?
K1 C41A H41D 154.9 . . ?
H41C C41A H41D 108.1 . . ?
O3A C42A C41A 113.1(15) . . ?
O3A C42A H42C 109.0 . . ?
C41A C42A H42C 109.0 . . ?
O3A C42A H42D 109.0 . . ?
C41A C42A H42D 109.0 . . ?
H42C C42A H42D 107.8 . . ?
O3A C43A C44A 113(2) . . ?
O3A C43A H43C 109.0 . . ?
C44A C43A H43C 109.0 . . ?
O3A C43A H43D 109.0 . . ?
C44A C43A H43D 109.0 . . ?
H43C C43A H43D 107.8 . . ?
C43A C44A O4A 109.3(15) . . ?
C43A C44A H44C 109.8 . . ?
O4A C44A H44C 109.8 . . ?
C43A C44A H44D 109.8 . . ?
O4A C44A H44D 109.8 . . ?
H44C C44A H44D 108.3 . . ?
O4A C45A C46A 116.8(19) . . ?
O4A C45A H45C 108.1 . . ?
C46A C45A H45C 108.1 . . ?
O4A C45A H45D 108.1 . . ?
C46A C45A H45D 108.1 . . ?
H45C C45A H45D 107.3 . . ?
O5A C46A C45A 113.3(16) . . ?
O5A C46A H46C 108.9 . . ?
C45A C46A H46C 108.9 . . ?
O5A C46A H46D 108.9 . . ?
C45A C46A H46D 108.9 . . ?
H46C C46A H46D 107.7 . . ?
O5A C47A C48A 109(2) . . ?
O5A C47A H47C 109.9 . . ?
C48A C47A H47C 109.9 . . ?
O5A C47A H47D 109.9 . . ?
C48A C47A H47D 109.9 . . ?
H47C C47A H47D 108.3 . . ?
O6A C48A C47A 110(2) . . ?
O6A C48A H48C 109.8 . . ?
C47A C48A H48C 109.8 . . ?
O6A C48A H48D 109.8 . . ?
C47A C48A H48D 109.8 . . ?
H48C C48A H48D 108.2 . . ?
C49 O7 C52 107.1(4) . . ?
O7 C49 C50 108.1(6) . . ?
O7 C49 H49A 110.1 . . ?
C50 C49 H49A 110.1 . . ?
O7 C49 H49B 110.1 . . ?
C50 C49 H49B 110.1 . . ?
H49A C49 H49B 108.4 . . ?
C49 C50 C51 100.9(5) . . ?
C49 C50 H50A 111.6 . . ?
C51 C50 H50A 111.6 . . ?
C49 C50 H50B 111.6 . . ?
C51 C50 H50B 111.6 . . ?
H50A C50 H50B 109.4 . . ?
C52 C51 C50 104.8(5) . . ?
C52 C51 H51A 110.8 . . ?
C50 C51 H51A 110.8 . . ?
C52 C51 H51B 110.8 . . ?
C50 C51 H51B 110.8 . . ?
H51A C51 H51B 108.9 . . ?
O7 C52 C51 104.3(5) . . ?
O7 C52 H52A 110.9 . . ?
C51 C52 H52A 110.9 . . ?
O7 C52 H52B 110.9 . . ?
C51 C52 H52B 110.9 . . ?
H52A C52 H52B 108.9 . . ?
C1S O1S C4S 106.7(5) . . ?
O1S C1S C2S 108.8(5) . . ?
O1S C1S H1SA 109.9 . . ?
C2S C1S H1SA 109.9 . . ?
O1S C1S H1SB 109.9 . . ?
C2S C1S H1SB 109.9 . . ?
H1SA C1S H1SB 108.3 . . ?
C3S C2S C1S 105.3(5) . . ?
C3S C2S H2SA 110.7 . . ?
C1S C2S H2SA 110.7 . . ?
C3S C2S H2SB 110.7 . . ?
C1S C2S H2SB 110.7 . . ?
H2SA C2S H2SB 108.8 . . ?
C2S C3S C4S 106.5(5) . . ?
C2S C3S H3SA 110.4 . . ?
C4S C3S H3SA 110.4 . . ?
C2S C3S H3SB 110.4 . . ?
C4S C3S H3SB 110.4 . . ?
H3SA C3S H3SB 108.6 . . ?
O1S C4S C3S 109.0(4) . . ?
O1S C4S H4SA 109.9 . . ?
C3S C4S H4SA 109.9 . . ?
O1S C4S H4SB 109.9 . . ?
C3S C4S H4SB 109.9 . . ?
H4SA C4S H4SB 108.3 . . ?

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
C9 N1 C1 C2 -174.5(5) . . . . ?
Ru1 N1 C1 C2 -48.4(7) . . . . ?
C9 N1 C1 C6 62.5(8) . . . . ?
Ru1 N1 C1 C6 -171.5(5) . . . . ?
C24 N2 C2 C3 56.9(10) . . . . ?
Ru1 N2 C2 C3 -148.6(5) . . . . ?
C24 N2 C2 C1 175.7(5) . . . . ?
Ru1 N2 C2 C1 -29.7(9) . . . . ?
N1 C1 C2 N2 50.2(9) . . . . ?
C6 C1 C2 N2 176.1(6) . . . . ?
N1 C1 C2 C3 174.4(5) . . . . ?
C6 C1 C2 C3 -59.7(9) . . . . ?
N2 C2 C3 C4 171.0(6) . . . . ?
C1 C2 C3 C4 52.7(8) . . . . ?
C2 C3 C4 C5 -45.7(9) . . . . ?
C3 C4 C5 C6 43.3(9) . . . . ?
C4 C5 C6 C1 -49.1(9) . . . . ?
N1 C1 C6 C5 179.4(6) . . . . ?
C2 C1 C6 C5 59.3(9) . . . . ?
C9A N1A C1A C6A -63.4(13) . . . . ?
Ru1 N1A C1A C6A 162.3(8) . . . . ?
C9A N1A C1A C2A 174.9(7) . . . . ?
Ru1 N1A C1A C2A 40.6(11) . . . . ?
C24A N2A C2A C3A -61.1(11) . . . . ?
Ru1 N2A C2A C3A 165.1(7) . . . . ?
C24A N2A C2A C1A 177.7(7) . . . . ?
Ru1 N2A C2A C1A 43.9(10) . . . . ?
N1A C1A C2A C3A -177.7(9) . . . . ?
C6A C1A C2A C3A 57.8(15) . . . . ?
N1A C1A C2A N2A -53.3(12) . . . . ?
C6A C1A C2A N2A -177.8(9) . . . . ?
N2A C2A C3A C4A -165.3(9) . . . . ?
C1A C2A C3A C4A -47.9(14) . . . . ?
C2A C3A C4A C5A 40.5(15) . . . . ?
C3A C4A C5A C6A -41.1(16) . . . . ?
N1A C1A C6A C5A -178.6(9) . . . . ?
C2A C1A C6A C5A -59.0(15) . . . . ?
C4A C5A C6A C1A 50.8(16) . . . . ?
C21 C7 C8 C10 3.5(5) . . . . ?
Ru1 C7 C8 C10 108.9(3) . . . . ?
C21 C7 C8 Ru1 -105.4(3) . . . . ?
C7 C8 C10 C11 141.9(4) . . . . ?
Ru1 C8 C10 C11 -135.1(3) . . . . ?
C7 C8 C10 C15 -39.0(5) . . . . ?
Ru1 C8 C10 C15 44.0(4) . . . . ?
C15 C10 C11 C12 1.0(6) . . . . ?
C8 C10 C11 C12 -179.9(4) . . . . ?
C10 C11 C12 C13 0.5(7) . . . . ?
C10 C11 C12 K1 -94.0(4) . . . . ?
C11 C12 C13 C14 -1.4(7) . . . . ?
K1 C12 C13 C14 108.1(4) . . . . ?
C11 C12 C13 K1 -109.5(4) . . . . ?
C12 C13 C14 C15 1.0(7) . . . . ?
K1 C13 C14 C15 83.4(5) . . . . ?
C13 C14 C15 C10 0.5(6) . . . . ?
C13 C14 C15 C9A -177.5(4) . . . . ?
C13 C14 C15 C9 -177.5(4) . . . . ?
C11 C10 C15 C14 -1.4(5) . . . . ?
C8 C10 C15 C14 179.5(3) . . . . ?
C11 C10 C15 C9A 176.6(3) . . . . ?
C8 C10 C15 C9A -2.5(5) . . . . ?
C11 C10 C15 C9 176.6(3) . . . . ?
C8 C10 C15 C9 -2.5(5) . . . . ?
C21 C16 C17 C18 0.0(6) . . . . ?
C9A C16 C17 C18 179.8(4) . . . . ?
C9 C16 C17 C18 179.8(4) . . . . ?
C16 C17 C18 C19 1.1(8) . . . . ?
C17 C18 C19 C20 -1.0(8) . . . . ?
C18 C19 C20 C21 -0.1(7) . . . . ?
C19 C20 C21 C16 1.2(5) . . . . ?
C19 C20 C21 C7 -177.2(4) . . . . ?
C17 C16 C21 C20 -1.1(5) . . . . ?
C9A C16 C21 C20 179.1(3) . . . . ?
C9 C16 C21 C20 179.1(3) . . . . ?
C17 C16 C21 C7 177.2(3) . . . . ?
C9A C16 C21 C7 -2.6(5) . . . . ?
C9 C16 C21 C7 -2.6(5) . . . . ?
C8 C7 C21 C20 -144.7(3) . . . . ?
Ru1 C7 C21 C20 133.7(3) . . . . ?
C8 C7 C21 C16 37.0(5) . . . . ?
Ru1 C7 C21 C16 -44.6(4) . . . . ?
C31 C22 C23 C25 1.9(5) . . . . ?
Ru1 C22 C23 C25 -107.2(3) . . . . ?
C31 C22 C23 Ru1 109.1(3) . . . . ?
C22 C23 C25 C30 40.2(5) . . . . ?
Ru1 C23 C25 C30 -41.5(5) . . . . ?
C22 C23 C25 C26 -141.4(4) . . . . ?
Ru1 C23 C25 C26 136.8(3) . . . . ?
C30 C25 C26 C27 2.5(6) . . . . ?
C23 C25 C26 C27 -175.9(4) . . . . ?
C25 C26 C27 C28 0.0(8) . . . . ?
C26 C27 C28 C29 -2.4(9) . . . . ?
C27 C28 C29 C30 2.3(8) . . . . ?
C28 C29 C30 C25 0.2(6) . . . . ?
C28 C29 C30 C24A 178.4(4) . . . . ?
C28 C29 C30 C24 178.4(4) . . . . ?
C26 C25 C30 C29 -2.6(6) . . . . ?
C23 C25 C30 C29 175.8(4) . . . . ?
C26 C25 C30 C24A 179.2(4) . . . . ?
C23 C25 C30 C24A -2.5(6) . . . . ?
C26 C25 C30 C24 179.2(4) . . . . ?
C23 C25 C30 C24 -2.5(6) . . . . ?
C23 C22 C31 C32 140.1(4) . . . . ?
Ru1 C22 C31 C32 -136.4(3) . . . . ?
C23 C22 C31 C36 -41.7(5) . . . . ?
Ru1 C22 C31 C36 41.8(4) . . . . ?
C36 C31 C32 C33 0.2(6) . . . . ?
C22 C31 C32 C33 178.5(4) . . . . ?
C31 C32 C33 C34 -0.9(7) . . . . ?
C32 C33 C34 C35 1.3(7) . . . . ?
C33 C34 C35 C36 -1.0(7) . . . . ?
C34 C35 C36 C31 0.3(6) . . . . ?
C34 C35 C36 C24A -178.9(4) . . . . ?
C34 C35 C36 C24 -178.9(4) . . . . ?
C32 C31 C36 C35 0.1(5) . . . . ?
C22 C31 C36 C35 -178.2(3) . . . . ?
C32 C31 C36 C24A 179.4(3) . . . . ?
C22 C31 C36 C24A 1.1(5) . . . . ?
C32 C31 C36 C24 179.4(3) . . . . ?
C22 C31 C36 C24 1.1(5) . . . . ?
C17 C16 C9 C15 116.8(4) . . . . ?
C21 C16 C9 C15 -63.4(4) . . . . ?
C17 C16 C9 N1 -127.3(4) . . . . ?
C21 C16 C9 N1 52.5(6) . . . . ?
C14 C15 C9 C16 -114.9(4) . . . . ?
C10 C15 C9 C16 67.1(4) . . . . ?
C14 C15 C9 N1 116.5(4) . . . . ?
C10 C15 C9 N1 -61.5(4) . . . . ?
C1 N1 C9 C16 82.4(6) . . . . ?
Ru1 N1 C9 C16 -39.6(6) . . . . ?
C1 N1 C9 C15 -154.9(5) . . . . ?
Ru1 N1 C9 C15 83.2(4) . . . . ?
C2 N2 C24 C30 107.5(6) . . . . ?
Ru1 N2 C24 C30 -46.3(6) . . . . ?
C2 N2 C24 C36 -130.6(6) . . . . ?
Ru1 N2 C24 C36 75.7(5) . . . . ?
C29 C30 C24 N2 -126.2(4) . . . . ?
C25 C30 C24 N2 52.0(5) . . . . ?
C29 C30 C24 C36 116.4(4) . . . . ?
C25 C30 C24 C36 -65.4(4) . . . . ?
C35 C36 C24 N2 119.6(4) . . . . ?
C31 C36 C24 N2 -59.7(4) . . . . ?
C35 C36 C24 C30 -114.3(4) . . . . ?
C31 C36 C24 C30 66.4(4) . . . . ?
C48 O6 C37 C38 178.6(7) . . . . ?
K1 O6 C37 C38 -48.5(7) . . . . ?
C39 O1 C38 C37 179.1(6) . . . . ?
K1 O1 C38 C37 -42.9(7) . . . . ?
O6 C37 C38 O1 60.2(8) . . . . ?
C38 O1 C39 C40 -174.6(6) . . . . ?
K1 O1 C39 C40 45.9(6) . . . . ?
C41 O2 C40 C39 173.7(6) . . . . ?
K1 O2 C40 C39 52.4(8) . . . . ?
O1 C39 C40 O2 -67.2(8) . . . . ?
C40 O2 C41 C42 -177.2(6) . . . . ?
K1 O2 C41 C42 -54.0(5) . . . . ?
C43 O3 C42 C41 177.2(6) . . . . ?
K1 O3 C42 C41 -49.0(8) . . . . ?
O2 C41 C42 O3 72.3(8) . . . . ?
C42 O3 C43 C44 178.4(7) . . . . ?
K1 O3 C43 C44 46.0(7) . . . . ?
C45 O4 C44 C43 -175.5(7) . . . . ?
K1 O4 C44 C43 46.4(9) . . . . ?
O3 C43 C44 O4 -60.5(10) . . . . ?
C44 O4 C45 C46 177.7(8) . . . . ?
K1 O4 C45 C46 -44.3(8) . . . . ?
C47 O5 C46 C45 173.5(7) . . . . ?
K1 O5 C46 C45 -51.8(9) . . . . ?
O4 C45 C46 O5 62.5(10) . . . . ?
C46 O5 C47 C48 179.9(7) . . . . ?
K1 O5 C47 C48 45.4(7) . . . . ?
C37 O6 C48 C47 -177.9(6) . . . . ?
K1 O6 C48 C47 49.3(8) . . . . ?
O5 C47 C48 O6 -63.1(8) . . . . ?
C17 C16 C9A C15 116.8(4) . . . . ?
C21 C16 C9A C15 -63.4(4) . . . . ?
C17 C16 C9A N1A -113.3(4) . . . . ?
C21 C16 C9A N1A 66.5(4) . . . . ?
C14 C15 C9A C16 -114.9(4) . . . . ?
C10 C15 C9A C16 67.1(4) . . . . ?
C14 C15 C9A N1A 132.7(5) . . . . ?
C10 C15 C9A N1A -45.3(6) . . . . ?
C1A N1A C9A C16 144.3(7) . . . . ?
Ru1 N1A C9A C16 -83.0(5) . . . . ?
C1A N1A C9A C15 -94.7(8) . . . . ?
Ru1 N1A C9A C15 38.0(7) . . . . ?
C29 C30 C24A N2A -115.8(4) . . . . ?
C25 C30 C24A N2A 62.4(4) . . . . ?
C29 C30 C24A C36 116.4(4) . . . . ?
C25 C30 C24A C36 -65.4(4) . . . . ?
C2A N2A C24A C30 152.1(6) . . . . ?
Ru1 N2A C24A C30 -77.3(5) . . . . ?
C2A N2A C24A C36 -85.9(7) . . . . ?
Ru1 N2A C24A C36 44.7(6) . . . . ?
C35 C36 C24A C30 -114.3(4) . . . . ?
C31 C36 C24A C30 66.4(4) . . . . ?
C35 C36 C24A N2A 129.0(4) . . . . ?
C31 C36 C24A N2A -50.3(5) . . . . ?
C48A O6A C37A C38A 164(3) . . . . ?
K1 O6A C37A C38A -6(6) . . . . ?
C48A O6A C37A K1 170(5) . . . . ?
C39A O1A C38A C37A 170(3) . . . . ?
K1 O1A C38A C37A -6(3) . . . . ?
O6A C37A C38A O1A 9(6) . . . . ?
K1 C37A C38A O1A 4.3(19) . . . . ?
C38A O1A C39A C40A 151(2) . . . . ?
K1 O1A C39A C40A -33(4) . . . . ?
C38A O1A C39A K1 -176(3) . . . . ?
C41A O2A C40A C39A -173(3) . . . . ?
K1 O2A C40A C39A -44(3) . . . . ?
C41A O2A C40A K1 -129(2) . . . . ?
O1A C39A C40A O2A 55(4) . . . . ?
K1 C39A C40A O2A 31(2) . . . . ?
O1A C39A C40A K1 23(3) . . . . ?
C40A O2A C41A C42A -178(2) . . . . ?
K1 O2A C41A C42A 54(3) . . . . ?
C40A O2A C41A K1 128(2) . . . . ?
C43A O3A C42A C41A 175(3) . . . . ?
K1 O3A C42A C41A 36(2) . . . . ?
O2A C41A C42A O3A -62(3) . . . . ?
K1 C41A C42A O3A -26.1(14) . . . . ?
C42A O3A C43A C44A 173(2) . . . . ?
K1 O3A C43A C44A -50(3) . . . . ?
O3A C43A C44A O4A 60(3) . . . . ?
C45A O4A C44A C43A 177(2) . . . . ?
K1 O4A C44A C43A -39(2) . . . . ?
C44A O4A C45A C46A 178.3(17) . . . . ?
K1 O4A C45A C46A 35(2) . . . . ?
C47A O5A C46A C45A 173(3) . . . . ?
K1 O5A C46A C45A 44(2) . . . . ?
O4A C45A C46A O5A -55(3) . . . . ?
C46A O5A C47A C48A 176(2) . . . . ?
K1 O5A C47A C48A -54(3) . . . . ?
C37A O6A C48A C47A 144(4) . . . . ?
K1 O6A C48A C47A -46(3) . . . . ?
O5A C47A C48A O6A 68(4) . . . . ?
C52 O7 C49 C50 40.9(7) . . . . ?
O7 C49 C50 C51 -29.3(7) . . . . ?
C49 C50 C51 C52 7.7(7) . . . . ?
C49 O7 C52 C51 -33.9(7) . . . . ?
C50 C51 C52 O7 14.1(6) . . . . ?
C4S O1S C1S C2S -14.0(8) . . . . ?
O1S C1S C2S C3S 19.8(8) . . . . ?
C1S C2S C3S C4S -17.2(8) . . . . ?
C1S O1S C4S C3S 3.1(7) . . . . ?
C2S C3S C4S O1S 9.3(8) . . . . ?

_refine_diff_density_max         1.082
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.078

