#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:44:41 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267197 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/73/7707367.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7707367
loop_
_publ_author_name
'Masaryk, Lukáš'
'Nemec, Ivan'
'Kašpárková, Jana'
'Brabec, Viktor'
'Štarha, Pavel'
_publ_section_title
;
 Unexpected solution behaviour of ester-functionalized half-sandwich
 Ru(II) and Ir(III) complexes.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8017
_journal_page_last               8028
_journal_paper_doi               10.1039/d1dt00466b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C52 H62 Cl2 F12 N4 O9 P2 Ru2'
_chemical_formula_weight         1450.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-02-07 deposited with the CCDC.	2021-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                93.817(2)
_cell_angle_beta                 94.4690(10)
_cell_angle_gamma                103.9330(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1726(2)
_cell_length_b                   13.6947(2)
_cell_length_c                   20.3963(4)
_cell_measurement_reflns_used    7733
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.122
_cell_measurement_theta_min      2.184
_cell_volume                     3007.95(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46145
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.315
_diffrn_reflns_theta_min         2.181
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.208
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       prism
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         10970
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0520P)²+2.5384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9897
_reflns_number_total             10970
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00466b2.cif
_cod_data_source_block           RuAC
_cod_depositor_comments
'Adding full bibliography for 7707364--7707367.cif.'
_cod_database_code               7707367
_shelx_shelxl_version_number     2014/7
_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, -z'
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 0.22964(2) 0.24495(2) 1.00776(2) 0.03546(7) Uani 1 1 d . . . . .
Ru2 Ru 0.76841(2) 1.24283(2) 0.46703(2) 0.03469(7) Uani 1 1 d . . . . .
Cl2 Cl 0.56010(7) 1.26033(5) 0.45749(4) 0.05003(17) Uani 1 1 d . . . . .
Cl1 Cl 0.43468(7) 0.22569(6) 0.99797(5) 0.0576(2) Uani 1 1 d . . . . .
P1 P 1.08353(10) 0.53359(9) 0.27352(5) 0.0699(3) Uani 1 1 d . . . . .
P2 P 0.95215(11) 0.99524(12) 0.25878(7) 0.0894(4) Uani 1 1 d . . . . .
O5 O 0.5281(2) 0.72407(15) 0.37779(11) 0.0554(6) Uani 1 1 d . . . . .
O3 O 0.3627(2) 0.74052(15) 1.12500(11) 0.0558(6) Uani 1 1 d . . . . .
N4 N 0.6919(2) 1.09819(16) 0.42179(11) 0.0357(5) Uani 1 1 d . . . . .
O1 O 0.3783(2) 0.66739(16) 0.83105(10) 0.0555(6) Uani 1 1 d . . . . .
N2 N 0.3132(2) 0.38167(16) 1.06207(11) 0.0355(5) Uani 1 1 d . . . . .
O7 O 0.6624(3) 0.86356(17) 0.67867(11) 0.0650(7) Uani 1 1 d . . . . .
N3 N 0.7204(2) 1.15595(16) 0.54593(11) 0.0360(5) Uani 1 1 d . . . . .
N1 N 0.2646(2) 0.34592(16) 0.93480(11) 0.0373(5) Uani 1 1 d . . . . .
O8 O 0.6736(3) 0.8157(2) 0.78088(13) 0.0722(7) Uani 1 1 d . . . . .
C21 C 0.6805(3) 1.0291(2) 0.64724(13) 0.0384(6) Uani 1 1 d . . . . .
C47 C 0.3306(2) 0.46511(19) 1.02836(12) 0.0338(5) Uani 1 1 d . . . . .
C42 C 0.3333(3) 0.5187(2) 0.91292(13) 0.0370(6) Uani 1 1 d . . . . .
H42 H 0.3643 0.5860 0.9290 0.044 Uiso 1 1 calc R U . . .
O6 O 0.5454(3) 0.59855(19) 0.30684(14) 0.0796(8) Uani 1 1 d . . . . .
O2 O 0.3535(3) 0.7387(2) 0.73906(14) 0.0898(10) Uani 1 1 d . . . . .
C25 C 0.6636(2) 1.02166(19) 0.46098(12) 0.0325(5) Uani 1 1 d . . . . .
C20 C 0.6603(2) 0.9901(2) 0.58149(13) 0.0367(6) Uani 1 1 d . . . . .
H20 H 0.6329 0.9207 0.5708 0.044 Uiso 1 1 calc R U . . .
O4 O 0.4536(4) 0.8715(2) 1.19573(16) 0.0993(12) Uani 1 1 d . . . . .
C26 C 0.6221(2) 0.9218(2) 0.43491(13) 0.0361(5) Uani 1 1 d . . . . .
H26 H 0.6022 0.8702 0.4626 0.043 Uiso 1 1 calc R U . . .
C48 C 0.3645(3) 0.5610(2) 1.06010(13) 0.0380(6) Uani 1 1 d . . . . .
H48 H 0.3753 0.6171 1.0359 0.046 Uiso 1 1 calc R U . . .
C51 C 0.3392(3) 0.3937(2) 1.12808(14) 0.0414(6) Uani 1 1 d . . . . .
H51 H 0.3342 0.3368 1.1512 0.050 Uiso 1 1 calc R U . . .
C43 C 0.3112(3) 0.4922(2) 0.84547(13) 0.0387(6) Uani 1 1 d . . . . .
C41 C 0.3090(2) 0.44434(19) 0.95616(13) 0.0342(5) Uani 1 1 d . . . . .
C29 C 0.6726(3) 1.0773(2) 0.35628(13) 0.0414(6) Uani 1 1 d . . . . .
H29 H 0.6863 1.1302 0.3293 0.050 Uiso 1 1 calc R U . . .
C36 C 0.6657(3) 0.9631(2) 0.70324(15) 0.0469(7) Uani 1 1 d . . . . .
H36A H 0.7344 0.9875 0.7371 0.056 Uiso 1 1 calc R U . . .
H36B H 0.5895 0.9645 0.7227 0.056 Uiso 1 1 calc R U . . .
C49 C 0.3824(3) 0.5731(2) 1.12869(13) 0.0383(6) Uani 1 1 d . . . . .
C19 C 0.6811(2) 1.05459(19) 0.53216(13) 0.0336(5) Uani 1 1 d . . . . .
C28 C 0.6332(3) 0.9797(2) 0.32760(14) 0.0426(6) Uani 1 1 d . . . . .
H28 H 0.6216 0.9675 0.2819 0.051 Uiso 1 1 calc R U . . .
C27 C 0.6109(3) 0.8998(2) 0.36690(14) 0.0391(6) Uani 1 1 d . . . . .
C58 C 0.3324(3) 0.5695(2) 0.79621(14) 0.0477(7) Uani 1 1 d . . . . .
H58A H 0.3921 0.5560 0.7669 0.057 Uiso 1 1 calc R U . . .
H58B H 0.2554 0.5667 0.7698 0.057 Uiso 1 1 calc R U . . .
C22 C 0.7158(3) 1.1334(2) 0.66033(14) 0.0441(6) Uani 1 1 d . . . . .
H22 H 0.7273 1.1621 0.7037 0.053 Uiso 1 1 calc R U . . .
C23 C 0.7336(3) 1.1938(2) 0.60943(14) 0.0440(6) Uani 1 1 d . . . . .
H23 H 0.7557 1.2635 0.6190 0.053 Uiso 1 1 calc R U . . .
C45 C 0.2461(3) 0.3202(2) 0.86924(14) 0.0466(7) Uani 1 1 d . . . . .
H45 H 0.2178 0.2523 0.8541 0.056 Uiso 1 1 calc R U . . .
C31 C 0.5820(3) 0.7950(2) 0.33391(16) 0.0527(8) Uani 1 1 d . . . . .
H31A H 0.5250 0.7898 0.2947 0.063 Uiso 1 1 calc R U . . .
H31B H 0.6574 0.7799 0.3204 0.063 Uiso 1 1 calc R U . . .
C53 C 0.4123(3) 0.6757(2) 1.16524(15) 0.0478(7) Uani 1 1 d . . . . .
H53A H 0.3760 0.6724 1.2070 0.057 Uiso 1 1 calc R U . . .
H53B H 0.5013 0.7013 1.1742 0.057 Uiso 1 1 calc R U . . .
C50 C 0.3731(3) 0.4878(2) 1.16242(14) 0.0426(6) Uani 1 1 d . . . . .
H50 H 0.3896 0.4939 1.2081 0.051 Uiso 1 1 calc R U . . .
C44 C 0.2674(3) 0.3907(2) 0.82411(14) 0.0478(7) Uani 1 1 d . . . . .
H44 H 0.2526 0.3704 0.7792 0.057 Uiso 1 1 calc R U . . .
C63 C 0.0535(3) 0.2324(2) 1.05212(16) 0.0483(7) Uani 1 1 d . . . . .
C68 C 0.1256(3) 0.1773(2) 1.08786(16) 0.0477(7) Uani 1 1 d . . . . .
H68 H 0.1400 0.1900 1.1335 0.057 Uiso 1 1 calc R U . . .
C33 C 0.5135(3) 0.6263(2) 0.35767(17) 0.0533(8) Uani 1 1 d . . . . .
C60 C 0.3807(3) 0.7473(3) 0.79715(17) 0.0540(8) Uani 1 1 d . . . . .
C67 C 0.1750(3) 0.1050(2) 1.05652(17) 0.0524(8) Uani 1 1 d . . . . .
H67 H 0.2243 0.0722 1.0812 0.063 Uiso 1 1 calc R U . . .
C73 C 0.8302(3) 1.3949(2) 0.42950(19) 0.0581(9) Uani 1 1 d . . . . .
C65 C 0.0765(3) 0.1313(2) 0.95107(16) 0.0510(7) Uani 1 1 d . . . . .
H65 H 0.0571 0.1152 0.9059 0.061 Uiso 1 1 calc R U . . .
C64 C 0.0297(3) 0.2081(2) 0.98337(17) 0.0506(7) Uani 1 1 d . . . . .
H64 H -0.0172 0.2427 0.9586 0.061 Uiso 1 1 calc R U . . .
C55 C 0.3943(4) 0.8383(3) 1.14529(19) 0.0662(10) Uani 1 1 d . . . . .
C74 C 0.8616(3) 1.3230(3) 0.38736(17) 0.0618(9) Uani 1 1 d . . . . .
H74 H 0.8372 1.3183 0.3424 0.074 Uiso 1 1 calc R U . . .
C76 C 0.9723(3) 1.2632(3) 0.4788(2) 0.0584(9) Uani 1 1 d . . . . .
C66 C 0.1509(3) 0.0800(2) 0.98614(18) 0.0534(8) Uani 1 1 d . . . . .
C78 C 0.8680(3) 1.4005(2) 0.49821(18) 0.0521(8) Uani 1 1 d . . . . .
H78 H 0.8466 1.4473 0.5273 0.063 Uiso 1 1 calc R U . . .
C77 C 0.9376(3) 1.3356(2) 0.52182(17) 0.0516(8) Uani 1 1 d . . . . .
H77 H 0.9617 1.3398 0.5668 0.062 Uiso 1 1 calc R U . . .
C75 C 0.9294(3) 1.2577(3) 0.4120(2) 0.0629(9) Uani 1 1 d . . . . .
H75 H 0.9467 1.2088 0.3829 0.075 Uiso 1 1 calc R U . . .
C38 C 0.6664(4) 0.7962(3) 0.72275(19) 0.0651(10) Uani 1 1 d . . . . .
F9 F 1.1441(4) 0.4497(4) 0.2499(2) 0.1655(18) Uani 1 1 d . . . . .
C69 C 0.0082(3) 0.3143(3) 1.0892(2) 0.0644(9) Uani 1 1 d . . . . .
H69 H 0.0746 0.3478 1.1234 0.077 Uiso 1 1 calc R U . . .
C62 C 0.4211(4) 0.8442(3) 0.8392(2) 0.0747(11) Uani 1 1 d . . . . .
H62A H 0.3509 0.8717 0.8451 0.112 Uiso 1 1 calc R U . . .
H62B H 0.4815 0.8910 0.8183 0.112 Uiso 1 1 calc R U . . .
H62C H 0.4569 0.8326 0.8814 0.112 Uiso 1 1 calc R U . . .
F7 F 1.0628(7) 0.5515(4) 0.20159(19) 0.218(3) Uani 1 1 d . . . . .
F5 F 1.1018(5) 0.5164(4) 0.34766(17) 0.1720(18) Uani 1 1 d . . . . .
C35 C 0.4510(5) 0.5592(3) 0.4060(2) 0.0832(13) Uani 1 1 d . . . . .
H35A H 0.4686 0.5940 0.4494 0.125 Uiso 1 1 calc R U . . .
H35B H 0.4809 0.4991 0.4056 0.125 Uiso 1 1 calc R U . . .
H35C H 0.3631 0.5413 0.3941 0.125 Uiso 1 1 calc R U . . .
F16 F 0.8680(4) 1.0682(4) 0.2490(3) 0.172(2) Uani 1 1 d . . . . .
F14 F 0.8970(4) 0.9796(5) 0.3259(2) 0.210(3) Uani 1 1 d . . . . .
F12 F 1.0109(5) 1.0168(5) 0.1940(2) 0.194(2) Uani 1 1 d . . . . .
F18 F 0.8488(4) 0.9098(4) 0.2269(3) 0.204(3) Uani 1 1 d . . . . .
F11 F 1.2118(5) 0.6085(4) 0.2828(3) 0.217(3) Uani 1 1 d . . . . .
F8 F 0.9600(4) 0.4579(5) 0.2664(2) 0.195(2) Uani 1 1 d . . . . .
F15 F 1.0415(4) 0.9300(5) 0.2782(3) 0.212(3) Uani 1 1 d . . . . .
C72 C 0.2096(4) 0.0057(3) 0.9522(2) 0.0756(12) Uani 1 1 d . . . . .
H72A H 0.2020 0.0112 0.9055 0.113 Uiso 1 1 calc R U . . .
H72B H 0.1687 -0.0615 0.9612 0.113 Uiso 1 1 calc R U . . .
H72C H 0.2956 0.0198 0.9682 0.113 Uiso 1 1 calc R U . . .
C71 C -0.1022(5) 0.2668(4) 1.1244(3) 0.108(2) Uani 1 1 d . . . . .
H71A H -0.1709 0.2358 1.0925 0.162 Uiso 1 1 calc R U . . .
H71B H -0.1240 0.3178 1.1523 0.162 Uiso 1 1 calc R U . . .
H71C H -0.0820 0.2165 1.1508 0.162 Uiso 1 1 calc R U . . .
F10 F 1.0315(7) 0.6236(4) 0.2961(3) 0.226(3) Uani 1 1 d . . . . .
C70 C -0.0173(5) 0.3949(4) 1.0473(3) 0.1011(16) Uani 1 1 d . . . . .
H70A H 0.0542 0.4220 1.0250 0.152 Uiso 1 1 calc R U . . .
H70B H -0.0358 0.4479 1.0749 0.152 Uiso 1 1 calc R U . . .
H70C H -0.0868 0.3662 1.0154 0.152 Uiso 1 1 calc R U . . .
C57 C 0.3442(6) 0.8988(3) 1.0964(3) 0.1064(19) Uani 1 1 d . . . . .
H57A H 0.3119 0.8568 1.0563 0.160 Uiso 1 1 calc R U . . .
H57B H 0.4094 0.9546 1.0872 0.160 Uiso 1 1 calc R U . . .
H57C H 0.2793 0.9238 1.1143 0.160 Uiso 1 1 calc R U . . .
C3 C 1.0543(12) 1.1900(10) 0.4949(7) 0.091(5) Uani 0.615(11) 1 d D . P A 1
H3 H 1.0203 1.1248 0.4692 0.110 Uiso 0.615(11) 1 calc R U P A 1
C3A C 1.0436(16) 1.2030(15) 0.5175(17) 0.093(9) Uani 0.385(11) 1 d D . P A 2
H3A H 1.0128 1.2015 0.5612 0.112 Uiso 0.385(11) 1 calc R U P A 2
O1S O 1.0891(5) 0.7768(4) 0.1702(3) 0.170(2) Uani 1 1 d . . . . .
H1SA H 1.0823 0.7180 0.1828 0.255 Uiso 1 1 d R U . . .
H1SB H 1.0713 0.8133 0.2015 0.255 Uiso 1 1 d R U . . .
C40 C 0.6629(7) 0.6964(4) 0.6896(3) 0.129(3) Uani 1 1 d . . . . .
H40A H 0.6205 0.6898 0.6461 0.194 Uiso 1 1 calc R U . . .
H40B H 0.6200 0.6444 0.7146 0.194 Uiso 1 1 calc R U . . .
H40C H 0.7460 0.6900 0.6863 0.194 Uiso 1 1 calc R U . . .
F17 F 1.0576(4) 1.0870(5) 0.2908(3) 0.237(3) Uani 1 1 d . . . . .
C79 C 0.7520(4) 1.4611(3) 0.4033(3) 0.0965(17) Uani 1 1 d . . . . .
H79A H 0.6905 1.4229 0.3697 0.145 Uiso 1 1 calc R U . . .
H79B H 0.8035 1.5173 0.3849 0.145 Uiso 1 1 calc R U . . .
H79C H 0.7118 1.4856 0.4386 0.145 Uiso 1 1 calc R U . . .
C2 C 1.0552(11) 1.1759(10) 0.5680(6) 0.142(6) Uani 0.615(11) 1 d D U P A 1
H2A H 0.9729 1.1446 0.5779 0.213 Uiso 0.615(11) 1 calc R U P A 1
H2B H 1.1095 1.1337 0.5794 0.213 Uiso 0.615(11) 1 calc R U P A 1
H2C H 1.0839 1.2405 0.5929 0.213 Uiso 0.615(11) 1 calc R U P A 1
C2A C 1.0266(13) 1.0944(9) 0.4924(10) 0.119(7) Uani 0.385(11) 1 d D U P A 2
H2A1 H 1.0765 1.0635 0.5208 0.178 Uiso 0.385(11) 1 calc R U P A 2
H2A2 H 0.9410 1.0594 0.4918 0.178 Uiso 0.385(11) 1 calc R U P A 2
H2A3 H 1.0515 1.0910 0.4485 0.178 Uiso 0.385(11) 1 calc R U P A 2
C1 C 1.1804(10) 1.2391(14) 0.4737(8) 0.166(8) Uani 0.615(11) 1 d D U P A 1
H1A H 1.1730 1.2456 0.4271 0.250 Uiso 0.615(11) 1 calc R U P A 1
H1B H 1.2111 1.3047 0.4970 0.250 Uiso 0.615(11) 1 calc R U P A 1
H1C H 1.2368 1.1979 0.4835 0.250 Uiso 0.615(11) 1 calc R U P A 1
C1A C 1.1812(16) 1.2542(14) 0.5294(17) 0.190(14) Uani 0.385(11) 1 d D U P A 2
H1A1 H 1.2228 1.2128 0.5542 0.285 Uiso 0.385(11) 1 calc R U P A 2
H1A2 H 1.2152 1.2632 0.4877 0.285 Uiso 0.385(11) 1 calc R U P A 2
H1A3 H 1.1925 1.3188 0.5536 0.285 Uiso 0.385(11) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Ru1 N1 77.04(8) . . ?
N2 Ru1 C64 118.10(11) . . ?
N1 Ru1 C64 93.63(11) . . ?
N2 Ru1 C67 121.02(11) . . ?
N1 Ru1 C67 161.84(11) . . ?
C64 Ru1 C67 79.76(13) . . ?
N2 Ru1 C63 92.85(10) . . ?
N1 Ru1 C63 116.22(11) . . ?
C64 Ru1 C63 37.51(13) . . ?
C67 Ru1 C63 67.91(12) . . ?
N2 Ru1 C65 155.80(11) . . ?
N1 Ru1 C65 97.41(11) . . ?
C64 Ru1 C65 38.03(13) . . ?
C67 Ru1 C65 66.98(13) . . ?
C63 Ru1 C65 68.19(12) . . ?
N2 Ru1 C68 95.41(10) . . ?
N1 Ru1 C68 153.22(11) . . ?
C64 Ru1 C68 67.00(12) . . ?
C67 Ru1 C68 36.79(12) . . ?
C63 Ru1 C68 37.66(12) . . ?
C65 Ru1 C68 78.89(12) . . ?
N2 Ru1 C66 158.93(11) . . ?
N1 Ru1 C66 123.71(11) . . ?
C64 Ru1 C66 68.09(13) . . ?
C67 Ru1 C66 38.14(13) . . ?
C63 Ru1 C66 81.30(12) . . ?
C65 Ru1 C66 36.84(13) . . ?
C68 Ru1 C66 67.67(12) . . ?
N2 Ru1 Cl1 86.40(7) . . ?
N1 Ru1 Cl1 85.94(7) . . ?
C64 Ru1 Cl1 154.80(9) . . ?
C67 Ru1 Cl1 92.92(9) . . ?
C63 Ru1 Cl1 157.10(9) . . ?
C65 Ru1 Cl1 116.99(9) . . ?
C68 Ru1 Cl1 119.58(9) . . ?
C66 Ru1 Cl1 91.23(9) . . ?
N4 Ru2 N3 76.20(8) . . ?
N4 Ru2 C75 91.12(11) . . ?
N3 Ru2 C75 129.02(13) . . ?
N4 Ru2 C77 141.78(11) . . ?
N3 Ru2 C77 93.26(11) . . ?
C75 Ru2 C77 66.99(14) . . ?
N4 Ru2 C78 169.22(11) . . ?
N3 Ru2 C78 113.52(11) . . ?
C75 Ru2 C78 79.14(13) . . ?
C77 Ru2 C78 37.21(12) . . ?
N4 Ru2 C74 102.86(11) . . ?
N3 Ru2 C74 166.05(13) . . ?
C75 Ru2 C74 37.20(15) . . ?
C77 Ru2 C74 78.85(13) . . ?
C78 Ru2 C74 66.55(13) . . ?
N4 Ru2 C76 107.00(11) . . ?
N3 Ru2 C76 99.51(12) . . ?
C75 Ru2 C76 37.18(15) . . ?
C77 Ru2 C76 37.72(13) . . ?
C78 Ru2 C76 67.75(13) . . ?
C74 Ru2 C76 67.23(15) . . ?
N4 Ru2 C73 133.91(12) . . ?
N3 Ru2 C73 149.13(12) . . ?
C75 Ru2 C73 66.63(15) . . ?
C77 Ru2 C73 67.11(13) . . ?
C78 Ru2 C73 37.38(13) . . ?
C74 Ru2 C73 36.44(14) . . ?
C76 Ru2 C73 79.73(13) . . ?
N4 Ru2 Cl2 84.89(7) . . ?
N3 Ru2 Cl2 87.04(7) . . ?
C75 Ru2 Cl2 141.59(12) . . ?
C77 Ru2 Cl2 131.84(10) . . ?
C78 Ru2 Cl2 99.84(9) . . ?
C74 Ru2 Cl2 106.81(11) . . ?
C76 Ru2 Cl2 167.45(9) . . ?
C73 Ru2 Cl2 89.15(9) . . ?
F8 P1 F7 88.9(3) . . ?
F8 P1 F9 89.4(3) . . ?
F7 P1 F9 86.8(3) . . ?
F8 P1 F11 177.7(4) . . ?
F7 P1 F11 93.0(3) . . ?
F9 P1 F11 89.5(3) . . ?
F8 P1 F10 94.7(4) . . ?
F7 P1 F10 92.0(3) . . ?
F9 P1 F10 175.7(4) . . ?
F11 P1 F10 86.5(4) . . ?
F8 P1 F5 90.4(3) . . ?
F7 P1 F5 178.5(3) . . ?
F9 P1 F5 94.6(3) . . ?
F11 P1 F5 87.7(3) . . ?
F10 P1 F5 86.6(3) . . ?
F18 P2 F12 93.8(3) . . ?
F18 P2 F15 96.3(3) . . ?
F12 P2 F15 91.6(3) . . ?
F18 P2 F16 89.5(3) . . ?
F12 P2 F16 93.5(3) . . ?
F15 P2 F16 172.0(4) . . ?
F18 P2 F14 89.3(4) . . ?
F12 P2 F14 176.7(4) . . ?
F15 P2 F14 89.1(3) . . ?
F16 P2 F14 85.5(3) . . ?
F18 P2 F17 178.0(4) . . ?
F12 P2 F17 85.6(3) . . ?
F15 P2 F17 85.6(3) . . ?
F16 P2 F17 88.6(3) . . ?
F14 P2 F17 91.3(4) . . ?
C33 O5 C31 116.2(3) . . ?
C55 O3 C53 116.5(3) . . ?
C29 N4 C25 118.9(2) . . ?
C29 N4 Ru2 123.26(18) . . ?
C25 N4 Ru2 117.85(17) . . ?
C60 O1 C58 117.6(2) . . ?
C51 N2 C47 118.5(2) . . ?
C51 N2 Ru1 124.87(18) . . ?
C47 N2 Ru1 116.32(17) . . ?
C38 O7 C36 117.4(3) . . ?
C23 N3 C19 118.4(2) . . ?
C23 N3 Ru2 124.15(18) . . ?
C19 N3 Ru2 117.30(17) . . ?
C45 N1 C41 118.3(2) . . ?
C45 N1 Ru1 125.28(19) . . ?
C41 N1 Ru1 116.39(17) . . ?
C22 C21 C20 117.7(2) . . ?
C22 C21 C36 119.8(3) . . ?
C20 C21 C36 122.5(3) . . ?
N2 C47 C48 121.9(2) . . ?
N2 C47 C41 114.6(2) . . ?
C48 C47 C41 123.6(2) . . ?
C41 C42 C43 119.5(2) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
N4 C25 C26 121.7(2) . . ?
N4 C25 C19 114.0(2) . . ?
C26 C25 C19 124.4(2) . . ?
C19 C20 C21 119.8(2) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C25 C26 C27 119.2(2) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C47 C48 C49 119.4(2) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
N2 C51 C50 122.0(2) . . ?
N2 C51 H51 119.0 . . ?
C50 C51 H51 119.0 . . ?
C44 C43 C42 118.0(2) . . ?
C44 C43 C58 120.0(3) . . ?
C42 C43 C58 122.0(3) . . ?
N1 C41 C42 122.0(2) . . ?
N1 C41 C47 114.6(2) . . ?
C42 C41 C47 123.4(2) . . ?
N4 C29 C28 122.0(3) . . ?
N4 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
O7 C36 C21 108.6(2) . . ?
O7 C36 H36A 110.0 . . ?
C21 C36 H36A 110.0 . . ?
O7 C36 H36B 110.0 . . ?
C21 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
C50 C49 C48 118.2(3) . . ?
C50 C49 C53 120.6(3) . . ?
C48 C49 C53 121.1(3) . . ?
N3 C19 C20 121.7(2) . . ?
N3 C19 C25 113.9(2) . . ?
C20 C19 C25 124.4(2) . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 C26 118.1(2) . . ?
C28 C27 C31 118.1(3) . . ?
C26 C27 C31 123.7(3) . . ?
O1 C58 C43 108.7(2) . . ?
O1 C58 H58A 110.0 . . ?
C43 C58 H58A 110.0 . . ?
O1 C58 H58B 110.0 . . ?
C43 C58 H58B 110.0 . . ?
H58A C58 H58B 108.3 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N3 C23 C22 122.3(3) . . ?
N3 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
N1 C45 C44 122.2(3) . . ?
N1 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
O5 C31 C27 110.2(2) . . ?
O5 C31 H31A 109.6 . . ?
C27 C31 H31A 109.6 . . ?
O5 C31 H31B 109.6 . . ?
C27 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
O3 C53 C49 107.8(2) . . ?
O3 C53 H53A 110.1 . . ?
C49 C53 H53A 110.1 . . ?
O3 C53 H53B 110.1 . . ?
C49 C53 H53B 110.1 . . ?
H53A C53 H53B 108.5 . . ?
C51 C50 C49 119.7(3) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C45 C44 C43 119.9(3) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C64 C63 C68 117.3(3) . . ?
C64 C63 C69 123.7(3) . . ?
C68 C63 C69 119.0(3) . . ?
C64 C63 Ru1 70.24(18) . . ?
C68 C63 Ru1 71.20(17) . . ?
C69 C63 Ru1 128.7(2) . . ?
C67 C68 C63 121.9(3) . . ?
C67 C68 Ru1 71.28(17) . . ?
C63 C68 Ru1 71.14(17) . . ?
C67 C68 H68 119.1 . . ?
C63 C68 H68 119.1 . . ?
Ru1 C68 H68 131.5 . . ?
O6 C33 O5 123.1(3) . . ?
O6 C33 C35 125.5(3) . . ?
O5 C33 C35 111.4(3) . . ?
O2 C60 O1 121.7(3) . . ?
O2 C60 C62 125.5(3) . . ?
O1 C60 C62 112.8(3) . . ?
C68 C67 C66 120.9(3) . . ?
C68 C67 Ru1 71.93(16) . . ?
C66 C67 Ru1 71.78(16) . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
Ru1 C67 H67 129.1 . . ?
C74 C73 C78 118.8(3) . . ?
C74 C73 C79 120.3(4) . . ?
C78 C73 C79 120.8(4) . . ?
C74 C73 Ru2 70.70(18) . . ?
C78 C73 Ru2 70.06(16) . . ?
C79 C73 Ru2 128.3(3) . . ?
C66 C65 C64 121.2(3) . . ?
C66 C65 Ru1 72.16(17) . . ?
C64 C65 Ru1 69.99(17) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
Ru1 C65 H65 131.4 . . ?
C63 C64 C65 121.1(3) . . ?
C63 C64 Ru1 72.25(18) . . ?
C65 C64 Ru1 71.98(18) . . ?
C63 C64 H64 119.4 . . ?
C65 C64 H64 119.4 . . ?
Ru1 C64 H64 128.7 . . ?
O4 C55 O3 123.5(3) . . ?
O4 C55 C57 125.3(4) . . ?
O3 C55 C57 111.2(3) . . ?
C73 C74 C75 120.6(3) . . ?
C73 C74 Ru2 72.86(19) . . ?
C75 C74 Ru2 69.84(19) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 H74 119.7 . . ?
Ru2 C74 H74 130.2 . . ?
C75 C76 C77 116.5(3) . . ?
C75 C76 C3A 133.1(10) . . ?
C77 C76 C3A 110.2(10) . . ?
C75 C76 C3 114.3(6) . . ?
C77 C76 C3 129.1(6) . . ?
C75 C76 Ru2 69.46(19) . . ?
C77 C76 Ru2 69.72(18) . . ?
C3A C76 Ru2 127.4(9) . . ?
C3 C76 Ru2 132.3(5) . . ?
C65 C66 C67 117.5(3) . . ?
C65 C66 C72 121.8(3) . . ?
C67 C66 C72 120.6(3) . . ?
C65 C66 Ru1 71.00(17) . . ?
C67 C66 Ru1 70.08(16) . . ?
C72 C66 Ru1 127.2(2) . . ?
C77 C78 C73 119.8(3) . . ?
C77 C78 Ru2 70.53(17) . . ?
C73 C78 Ru2 72.56(17) . . ?
C77 C78 H78 120.1 . . ?
C73 C78 H78 120.1 . . ?
Ru2 C78 H78 129.2 . . ?
C78 C77 C76 121.7(3) . . ?
C78 C77 Ru2 72.26(17) . . ?
C76 C77 Ru2 72.56(18) . . ?
C78 C77 H77 119.1 . . ?
C76 C77 H77 119.1 . . ?
Ru2 C77 H77 128.4 . . ?
C74 C75 C76 122.5(3) . . ?
C74 C75 Ru2 73.0(2) . . ?
C76 C75 Ru2 73.4(2) . . ?
C74 C75 H75 118.8 . . ?
C76 C75 H75 118.8 . . ?
Ru2 C75 H75 127.0 . . ?
O8 C38 O7 123.8(4) . . ?
O8 C38 C40 125.3(4) . . ?
O7 C38 C40 110.9(3) . . ?
C70 C69 C71 112.1(4) . . ?
C70 C69 C63 114.2(4) . . ?
C71 C69 C63 109.7(3) . . ?
C70 C69 H69 106.8 . . ?
C71 C69 H69 106.8 . . ?
C63 C69 H69 106.8 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C66 C72 H72A 109.5 . . ?
C66 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C66 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C2 C3 C1 113.9(12) . . ?
C2 C3 C76 108.3(9) . . ?
C1 C3 C76 105.3(9) . . ?
C2 C3 H3 109.7 . . ?
C1 C3 H3 109.7 . . ?
C76 C3 H3 109.7 . . ?
C76 C3A C2A 116.8(18) . . ?
C76 C3A C1A 112.6(19) . . ?
C2A C3A C1A 109.5(15) . . ?
C76 C3A H3A 105.7 . . ?
C2A C3A H3A 105.7 . . ?
C1A C3A H3A 105.7 . . ?
H1SA O1S H1SB 107.7 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C73 C79 H79A 109.5 . . ?
C73 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C73 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3A C2A H2A1 109.5 . . ?
C3A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C3A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3A C1A H1A1 109.5 . . ?
C3A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C3A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
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 2.080(2) . ?
Ru1 N1 2.094(2) . ?
Ru1 C64 2.177(3) . ?
Ru1 C67 2.196(3) . ?
Ru1 C63 2.203(3) . ?
Ru1 C65 2.204(3) . ?
Ru1 C68 2.204(3) . ?
Ru1 C66 2.219(3) . ?
Ru1 Cl1 2.3901(8) . ?
Ru2 N4 2.079(2) . ?
Ru2 N3 2.092(2) . ?
Ru2 C75 2.169(3) . ?
Ru2 C77 2.182(3) . ?
Ru2 C78 2.204(3) . ?
Ru2 C74 2.209(3) . ?
Ru2 C76 2.219(3) . ?
Ru2 C73 2.237(3) . ?
Ru2 Cl2 2.3909(7) . ?
P1 F8 1.503(4) . ?
P1 F7 1.513(4) . ?
P1 F9 1.536(4) . ?
P1 F11 1.538(4) . ?
P1 F10 1.543(4) . ?
P1 F5 1.551(4) . ?
P2 F18 1.502(4) . ?
P2 F12 1.536(4) . ?
P2 F15 1.538(4) . ?
P2 F16 1.540(4) . ?
P2 F14 1.551(5) . ?
P2 F17 1.566(5) . ?
O5 C33 1.342(4) . ?
O5 C31 1.423(4) . ?
O3 C55 1.328(4) . ?
O3 C53 1.425(4) . ?
N4 C29 1.337(4) . ?
N4 C25 1.352(3) . ?
O1 C60 1.329(4) . ?
O1 C58 1.432(4) . ?
N2 C51 1.346(4) . ?
N2 C47 1.354(3) . ?
O7 C38 1.336(4) . ?
O7 C36 1.412(4) . ?
N3 C23 1.346(4) . ?
N3 C19 1.354(3) . ?
N1 C45 1.347(4) . ?
N1 C41 1.349(3) . ?
O8 C38 1.190(5) . ?
C21 C22 1.388(4) . ?
C21 C20 1.391(4) . ?
C21 C36 1.498(4) . ?
C47 C48 1.377(4) . ?
C47 C41 1.471(4) . ?
C42 C41 1.383(4) . ?
C42 C43 1.387(4) . ?
C42 H42 0.9300 . ?
O6 C33 1.190(4) . ?
O2 C60 1.191(4) . ?
C25 C26 1.389(4) . ?
C25 C19 1.475(4) . ?
C20 C19 1.380(4) . ?
C20 H20 0.9300 . ?
O4 C55 1.179(4) . ?
C26 C27 1.389(4) . ?
C26 H26 0.9300 . ?
C48 C49 1.391(4) . ?
C48 H48 0.9300 . ?
C51 C50 1.378(4) . ?
C51 H51 0.9300 . ?
C43 C44 1.386(4) . ?
C43 C58 1.499(4) . ?
C29 C28 1.376(4) . ?
C29 H29 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C49 C50 1.382(4) . ?
C49 C53 1.496(4) . ?
C28 C27 1.385(4) . ?
C28 H28 0.9300 . ?
C27 C31 1.494(4) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C22 C23 1.367(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C45 C44 1.370(4) . ?
C45 H45 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C50 H50 0.9300 . ?
C44 H44 0.9300 . ?
C63 C64 1.409(5) . ?
C63 C68 1.423(5) . ?
C63 C69 1.519(5) . ?
C68 C67 1.389(5) . ?
C68 H68 0.9300 . ?
C33 C35 1.491(5) . ?
C60 C62 1.483(5) . ?
C67 C66 1.442(5) . ?
C67 H67 0.9300 . ?
C73 C74 1.390(6) . ?
C73 C78 1.423(5) . ?
C73 C79 1.498(5) . ?
C65 C66 1.397(5) . ?
C65 C64 1.428(5) . ?
C65 H65 0.9300 . ?
C64 H64 0.9300 . ?
C55 C57 1.497(5) . ?
C74 C75 1.397(6) . ?
C74 H74 0.9300 . ?
C76 C75 1.399(6) . ?
C76 C77 1.423(5) . ?
C76 C3A 1.50(3) . ?
C76 C3 1.547(14) . ?
C66 C72 1.497(5) . ?
C78 C77 1.399(5) . ?
C78 H78 0.9300 . ?
C77 H77 0.9300 . ?
C75 H75 0.9300 . ?
C38 C40 1.475(6) . ?
C69 C70 1.506(6) . ?
C69 C71 1.507(5) . ?
C69 H69 0.9800 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C3 C2 1.514(14) . ?
C3 C1 1.517(12) . ?
C3 H3 0.9800 . ?
C3A C2A 1.501(14) . ?
C3A C1A 1.521(14) . ?
C3A H3A 0.9800 . ?
O1S H1SA 0.8500 . ?
O1S H1SB 0.8500 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2A H2A1 0.9600 . ?
C2A H2A2 0.9600 . ?
C2A H2A3 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1A H1A1 0.9600 . ?
C1A H1A2 0.9600 . ?
C1A H1A3 0.9600 . ?
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
C51 N2 C47 C48 -5.2(4) . . . . ?
Ru1 N2 C47 C48 168.4(2) . . . . ?
C51 N2 C47 C41 175.5(2) . . . . ?
Ru1 N2 C47 C41 -10.9(3) . . . . ?
C29 N4 C25 C26 3.8(4) . . . . ?
Ru2 N4 C25 C26 -174.43(19) . . . . ?
C29 N4 C25 C19 -176.3(2) . . . . ?
Ru2 N4 C25 C19 5.5(3) . . . . ?
C22 C21 C20 C19 3.0(4) . . . . ?
C36 C21 C20 C19 -177.0(3) . . . . ?
N4 C25 C26 C27 0.8(4) . . . . ?
C19 C25 C26 C27 -179.1(2) . . . . ?
N2 C47 C48 C49 0.5(4) . . . . ?
C41 C47 C48 C49 179.7(3) . . . . ?
C47 N2 C51 C50 5.3(4) . . . . ?
Ru1 N2 C51 C50 -167.7(2) . . . . ?
C41 C42 C43 C44 -1.3(4) . . . . ?
C41 C42 C43 C58 178.3(3) . . . . ?
C45 N1 C41 C42 1.2(4) . . . . ?
Ru1 N1 C41 C42 -178.6(2) . . . . ?
C45 N1 C41 C47 -177.9(3) . . . . ?
Ru1 N1 C41 C47 2.3(3) . . . . ?
C43 C42 C41 N1 0.3(4) . . . . ?
C43 C42 C41 C47 179.4(3) . . . . ?
N2 C47 C41 N1 5.6(3) . . . . ?
C48 C47 C41 N1 -173.7(3) . . . . ?
N2 C47 C41 C42 -173.5(2) . . . . ?
C48 C47 C41 C42 7.2(4) . . . . ?
C25 N4 C29 C28 -4.7(4) . . . . ?
Ru2 N4 C29 C28 173.5(2) . . . . ?
C38 O7 C36 C21 171.2(3) . . . . ?
C22 C21 C36 O7 -164.6(3) . . . . ?
C20 C21 C36 O7 15.4(4) . . . . ?
C47 C48 C49 C50 4.1(4) . . . . ?
C47 C48 C49 C53 -176.6(3) . . . . ?
C23 N3 C19 C20 -3.0(4) . . . . ?
Ru2 N3 C19 C20 172.8(2) . . . . ?
C23 N3 C19 C25 177.0(2) . . . . ?
Ru2 N3 C19 C25 -7.2(3) . . . . ?
C21 C20 C19 N3 -0.4(4) . . . . ?
C21 C20 C19 C25 179.6(2) . . . . ?
N4 C25 C19 N3 1.2(3) . . . . ?
C26 C25 C19 N3 -178.9(2) . . . . ?
N4 C25 C19 C20 -178.8(2) . . . . ?
C26 C25 C19 C20 1.1(4) . . . . ?
N4 C29 C28 C27 0.8(5) . . . . ?
C29 C28 C27 C26 3.8(4) . . . . ?
C29 C28 C27 C31 -173.3(3) . . . . ?
C25 C26 C27 C28 -4.5(4) . . . . ?
C25 C26 C27 C31 172.4(3) . . . . ?
C60 O1 C58 C43 -167.6(3) . . . . ?
C44 C43 C58 O1 -179.6(3) . . . . ?
C42 C43 C58 O1 0.9(4) . . . . ?
C20 C21 C22 C23 -2.2(4) . . . . ?
C36 C21 C22 C23 177.7(3) . . . . ?
C19 N3 C23 C22 3.8(4) . . . . ?
Ru2 N3 C23 C22 -171.7(2) . . . . ?
C21 C22 C23 N3 -1.2(5) . . . . ?
C41 N1 C45 C44 -1.9(5) . . . . ?
Ru1 N1 C45 C44 178.0(2) . . . . ?
C33 O5 C31 C27 -171.0(3) . . . . ?
C28 C27 C31 O5 -163.5(3) . . . . ?
C26 C27 C31 O5 19.5(4) . . . . ?
C55 O3 C53 C49 -171.2(3) . . . . ?
C50 C49 C53 O3 -154.2(3) . . . . ?
C48 C49 C53 O3 26.5(4) . . . . ?
N2 C51 C50 C49 -0.8(5) . . . . ?
C48 C49 C50 C51 -4.0(4) . . . . ?
C53 C49 C50 C51 176.7(3) . . . . ?
N1 C45 C44 C43 0.9(5) . . . . ?
C42 C43 C44 C45 0.7(5) . . . . ?
C58 C43 C44 C45 -178.9(3) . . . . ?
C64 C63 C68 C67 2.4(4) . . . . ?
C69 C63 C68 C67 -176.7(3) . . . . ?
Ru1 C63 C68 C67 -52.3(3) . . . . ?
C64 C63 C68 Ru1 54.7(2) . . . . ?
C69 C63 C68 Ru1 -124.5(3) . . . . ?
C31 O5 C33 O6 1.5(5) . . . . ?
C31 O5 C33 C35 -177.3(3) . . . . ?
C58 O1 C60 O2 -4.7(5) . . . . ?
C58 O1 C60 C62 175.8(3) . . . . ?
C63 C68 C67 C66 -2.5(4) . . . . ?
Ru1 C68 C67 C66 -54.7(3) . . . . ?
C63 C68 C67 Ru1 52.2(3) . . . . ?
C68 C63 C64 C65 -0.1(4) . . . . ?
C69 C63 C64 C65 179.0(3) . . . . ?
Ru1 C63 C64 C65 55.0(3) . . . . ?
C68 C63 C64 Ru1 -55.2(2) . . . . ?
C69 C63 C64 Ru1 123.9(3) . . . . ?
C66 C65 C64 C63 -2.2(4) . . . . ?
Ru1 C65 C64 C63 -55.2(3) . . . . ?
C66 C65 C64 Ru1 53.0(3) . . . . ?
C53 O3 C55 O4 -4.7(6) . . . . ?
C53 O3 C55 C57 175.8(4) . . . . ?
C78 C73 C74 C75 -0.2(5) . . . . ?
C79 C73 C74 C75 -176.9(3) . . . . ?
Ru2 C73 C74 C75 -53.1(3) . . . . ?
C78 C73 C74 Ru2 52.8(3) . . . . ?
C79 C73 C74 Ru2 -123.8(3) . . . . ?
C64 C65 C66 C67 2.1(4) . . . . ?
Ru1 C65 C66 C67 54.2(2) . . . . ?
C64 C65 C66 C72 -174.6(3) . . . . ?
Ru1 C65 C66 C72 -122.6(3) . . . . ?
C64 C65 C66 Ru1 -52.0(3) . . . . ?
C68 C67 C66 C65 0.1(4) . . . . ?
Ru1 C67 C66 C65 -54.6(2) . . . . ?
C68 C67 C66 C72 176.9(3) . . . . ?
Ru1 C67 C66 C72 122.2(3) . . . . ?
C68 C67 C66 Ru1 54.7(3) . . . . ?
C74 C73 C78 C77 1.2(4) . . . . ?
C79 C73 C78 C77 177.8(3) . . . . ?
Ru2 C73 C78 C77 54.3(3) . . . . ?
C74 C73 C78 Ru2 -53.1(3) . . . . ?
C79 C73 C78 Ru2 123.5(3) . . . . ?
C73 C78 C77 C76 0.1(5) . . . . ?
Ru2 C78 C77 C76 55.4(3) . . . . ?
C73 C78 C77 Ru2 -55.3(3) . . . . ?
C75 C76 C77 C78 -2.3(5) . . . . ?
C3A C76 C77 C78 -178.9(9) . . . . ?
C3 C76 C77 C78 176.1(7) . . . . ?
Ru2 C76 C77 C78 -55.3(3) . . . . ?
C75 C76 C77 Ru2 52.9(3) . . . . ?
C3A C76 C77 Ru2 -123.6(9) . . . . ?
C3 C76 C77 Ru2 -128.6(7) . . . . ?
C73 C74 C75 C76 -2.2(5) . . . . ?
Ru2 C74 C75 C76 -56.6(3) . . . . ?
C73 C74 C75 Ru2 54.4(3) . . . . ?
C77 C76 C75 C74 3.4(5) . . . . ?
C3A C76 C75 C74 178.9(12) . . . . ?
C3 C76 C75 C74 -175.3(6) . . . . ?
Ru2 C76 C75 C74 56.4(3) . . . . ?
C77 C76 C75 Ru2 -53.1(3) . . . . ?
C3A C76 C75 Ru2 122.5(12) . . . . ?
C3 C76 C75 Ru2 128.3(6) . . . . ?
C36 O7 C38 O8 -0.7(6) . . . . ?
C36 O7 C38 C40 -179.7(4) . . . . ?
C64 C63 C69 C70 -23.9(5) . . . . ?
C68 C63 C69 C70 155.2(4) . . . . ?
Ru1 C63 C69 C70 66.9(5) . . . . ?
C64 C63 C69 C71 102.9(5) . . . . ?
C68 C63 C69 C71 -78.0(5) . . . . ?
Ru1 C63 C69 C71 -166.4(4) . . . . ?
C75 C76 C3 C2 -159.8(8) . . . . ?
C77 C76 C3 C2 21.7(13) . . . . ?
Ru2 C76 C3 C2 -76.1(12) . . . . ?
C75 C76 C3 C1 78.0(11) . . . . ?
C77 C76 C3 C1 -100.5(11) . . . . ?
Ru2 C76 C3 C1 161.7(8) . . . . ?
C75 C76 C3A C2A -29(3) . . . . ?
C77 C76 C3A C2A 146.4(17) . . . . ?
Ru2 C76 C3A C2A 67(3) . . . . ?
C75 C76 C3A C1A 99(2) . . . . ?
C77 C76 C3A C1A -86(2) . . . . ?
Ru2 C76 C3A C1A -165.1(16) . . . . ?
