#------------------------------------------------------------------------------
#$Date: 2022-04-05 00:56:00 +0300 (Tue, 05 Apr 2022) $
#$Revision: 274330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/99/7129922.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_7129922
loop_
_publ_author_name
'Miller-Clark, Lyndsy A'
'Raghavan, Adharsh'
'Clendening, Reese'
'Ren, Tong'
_publ_section_title
;
 Phenylene as an Efficient Mediator for Intermetallic Electronic Coupling
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00949H
_journal_year                    2022
_chemical_formula_moiety
'C96 H76 N18 Ru4, 2.337(O C4 H10), 0.824(O C4 H8)'
_chemical_formula_sum            'C108.64 H105.96 N18 O3.16 Ru4'
_chemical_formula_weight         2118.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patt
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2022-02-02 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.053(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.2621(10)
_cell_length_b                   22.2426(9)
_cell_length_c                   20.7463(9)
_cell_measurement_reflns_used    9064
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.5025
_cell_measurement_theta_min      4.0667
_cell_volume                     9710.1(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1117 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonIII_C14 charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            132368
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.683
_diffrn_reflns_theta_min         2.099
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    5.434
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D. (2015). J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       block
_exptl_crystal_F_000             4340
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.166
_refine_diff_density_max         0.706
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1427
_refine_ls_number_reflns         19838
_refine_ls_number_restraints     786
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0513P)²+16.2343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1063
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17389
_reflns_number_total             19838
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00949h3.cif
_cod_data_source_block           LAM_1_33_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7129922
_shelx_shelxl_version_number     2018/1
_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.
;
_shelx_estimated_absorpt_t_min   0.304
_shelx_estimated_absorpt_t_max   0.466
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'
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 0.20967(2) 0.57849(2) -0.08245(2) 0.02754(6) Uani 1 1 d . . . . .
Ru2 Ru 0.26335(2) 0.64688(2) -0.14146(2) 0.02594(6) Uani 1 1 d . . . . .
Ru3 Ru 0.20785(2) 0.36879(2) 0.16549(2) 0.02669(6) Uani 1 1 d . . . . .
Ru4 Ru 0.26838(2) 0.31573(2) 0.27224(2) 0.02559(6) Uani 1 1 d . . . . .
N1 N 0.25034(13) 0.63728(12) 0.00320(14) 0.0310(6) Uani 1 1 d . . . . .
N2 N 0.27523(13) 0.70777(12) -0.06838(14) 0.0297(5) Uani 1 1 d . . . . .
N3 N 0.13313(13) 0.63198(13) -0.09287(15) 0.0342(6) Uani 1 1 d . . . . .
N4 N 0.16249(13) 0.67243(13) -0.18259(14) 0.0314(6) Uani 1 1 d . . . . .
N5 N 0.16784(12) 0.53499(12) -0.17232(14) 0.0304(6) Uani 1 1 d . . . . .
N6 N 0.23944(12) 0.58314(12) -0.21659(14) 0.0287(5) Uani 1 1 d . . . . .
N7 N 0.29180(12) 0.52777(12) -0.08355(13) 0.0282(5) Uani 1 1 d . . . . .
N8 N 0.34835(12) 0.61236(12) -0.09605(13) 0.0280(5) Uani 1 1 d . . . . .
N9 N 0.26556(14) 0.43874(12) 0.22856(14) 0.0317(6) Uani 1 1 d . . . . .
N10 N 0.34030(13) 0.37233(12) 0.29482(14) 0.0318(6) Uani 1 1 d . . . . .
N11 N 0.14283(13) 0.39476(12) 0.20898(14) 0.0305(6) Uani 1 1 d . . . . .
N12 N 0.21668(13) 0.37090(12) 0.31525(14) 0.0290(5) Uani 1 1 d . . . . .
N13 N 0.15270(13) 0.29695(12) 0.12108(14) 0.0302(5) Uani 1 1 d . . . . .
N14 N 0.18190(12) 0.26320(11) 0.23412(14) 0.0273(5) Uani 1 1 d . . . . .
N15 N 0.27159(13) 0.32423(12) 0.12482(14) 0.0307(6) Uani 1 1 d . . . . .
N16 N 0.30854(12) 0.26262(12) 0.22128(14) 0.0285(5) Uani 1 1 d . . . . .
N17 N 0.30599(17) 0.74023(16) -0.23268(17) 0.0492(8) Uani 1 1 d . . . . .
N18 N 0.33307(14) 0.23612(14) 0.40173(15) 0.0380(7) Uani 1 1 d . . . . .
C1 C 0.21103(16) 0.51503(14) -0.01020(17) 0.0314(7) Uani 1 1 d . . . . .
C2 C 0.26665(15) 0.49769(15) 0.04123(16) 0.0298(6) Uani 1 1 d . . . . .
H2 H 0.306279 0.513248 0.040874 0.036 Uiso 1 1 calc R U . . .
C3 C 0.26546(15) 0.45835(14) 0.09280(16) 0.0297(6) Uani 1 1 d . . . . .
H3 H 0.304165 0.448196 0.127275 0.036 Uiso 1 1 calc R U . . .
C4 C 0.20846(16) 0.43331(14) 0.09509(16) 0.0299(6) Uani 1 1 d . . . . .
C5 C 0.15325(15) 0.45052(15) 0.04487(17) 0.0321(7) Uani 1 1 d . . . . .
H5 H 0.113712 0.434844 0.045386 0.039 Uiso 1 1 calc R U . . .
C6 C 0.15431(15) 0.49085(16) -0.00711(17) 0.0328(7) Uani 1 1 d . . . . .
H6 H 0.115438 0.501810 -0.040842 0.039 Uiso 1 1 calc R U . . .
C7 C 0.24160(19) 0.62766(16) 0.06496(19) 0.0399(8) Uani 1 1 d . . . . .
H7 H 0.224129 0.590130 0.071633 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2559(2) 0.66746(18) 0.1168(2) 0.0522(11) Uani 1 1 d . . . . .
H8 H 0.248332 0.657688 0.158072 0.063 Uiso 1 1 calc R U . . .
C9 C 0.2821(2) 0.72315(19) 0.1095(2) 0.0543(11) Uani 1 1 d . . . . .
H9 H 0.294338 0.751340 0.145895 0.065 Uiso 1 1 calc R U . . .
C10 C 0.2892(2) 0.73536(17) 0.04797(19) 0.0448(9) Uani 1 1 d . . . . .
H10 H 0.306505 0.772966 0.041283 0.054 Uiso 1 1 calc R U . . .
C11 C 0.27136(16) 0.69334(15) -0.00608(17) 0.0331(7) Uani 1 1 d . . . . .
C12 C 0.28492(17) 0.77090(14) -0.07794(17) 0.0332(7) Uani 1 1 d . . . . .
C13 C 0.2343(2) 0.80956(18) -0.0893(2) 0.0484(9) Uani 1 1 d . . . . .
H13 H 0.193066 0.794227 -0.094651 0.058 Uiso 1 1 calc R U . . .
C14 C 0.2436(2) 0.87127(19) -0.0928(3) 0.0616(12) Uani 1 1 d . . . . .
H14 H 0.208714 0.898117 -0.100552 0.074 Uiso 1 1 calc R U . . .
C15 C 0.3034(2) 0.89332(18) -0.0850(2) 0.0551(11) Uani 1 1 d . . . . .
H15 H 0.310068 0.935453 -0.085961 0.066 Uiso 1 1 calc R U . . .
C16 C 0.3535(2) 0.85443(18) -0.0760(2) 0.0486(9) Uani 1 1 d . . . . .
H16 H 0.394324 0.869668 -0.072299 0.058 Uiso 1 1 calc R U . . .
C17 C 0.34451(18) 0.79299(16) -0.0722(2) 0.0405(8) Uani 1 1 d . . . . .
H17 H 0.379197 0.766168 -0.065687 0.049 Uiso 1 1 calc R U . . .
C18 C 0.09886(17) 0.63578(18) -0.0495(2) 0.0400(8) Uani 1 1 d . . . . .
H18 H 0.110117 0.610540 -0.010417 0.048 Uiso 1 1 calc R U . . .
C19 C 0.04896(18) 0.67437(19) -0.0598(2) 0.0462(9) Uani 1 1 d . . . . .
H19 H 0.025507 0.675812 -0.028889 0.055 Uiso 1 1 calc R U . . .
C20 C 0.03337(18) 0.71165(19) -0.1170(2) 0.0481(9) Uani 1 1 d . . . . .
H20 H -0.001468 0.738623 -0.125664 0.058 Uiso 1 1 calc R U . . .
C21 C 0.06784(18) 0.70958(17) -0.1605(2) 0.0420(8) Uani 1 1 d . . . . .
H21 H 0.056057 0.734126 -0.200125 0.050 Uiso 1 1 calc R U . . .
C22 C 0.12121(15) 0.67095(15) -0.14683(17) 0.0326(7) Uani 1 1 d . . . . .
C23 C 0.13378(16) 0.68757(16) -0.25281(18) 0.0359(7) Uani 1 1 d . . . . .
C24 C 0.08638(17) 0.65001(18) -0.29426(19) 0.0409(8) Uani 1 1 d . . . . .
H24 H 0.073387 0.615788 -0.274778 0.049 Uiso 1 1 calc R U . . .
C25 C 0.05795(19) 0.6618(2) -0.3633(2) 0.0515(10) Uani 1 1 d . . . . .
H25 H 0.025432 0.636135 -0.390593 0.062 Uiso 1 1 calc R U . . .
C26 C 0.0774(2) 0.7111(2) -0.3920(2) 0.0562(11) Uani 1 1 d . . . . .
H26 H 0.058906 0.719042 -0.439350 0.067 Uiso 1 1 calc R U . . .
C27 C 0.1233(2) 0.7486(2) -0.3518(2) 0.0563(11) Uani 1 1 d . . . . .
H27 H 0.136409 0.782373 -0.371806 0.068 Uiso 1 1 calc R U . . .
C28 C 0.15109(18) 0.73808(18) -0.2824(2) 0.0443(9) Uani 1 1 d . . . . .
H28 H 0.181855 0.765302 -0.255132 0.053 Uiso 1 1 calc R U . . .
C29 C 0.11738(16) 0.49750(16) -0.18223(19) 0.0375(8) Uani 1 1 d . . . . .
H29 H 0.099023 0.494458 -0.146951 0.045 Uiso 1 1 calc R U . . .
C30 C 0.09153(17) 0.46403(17) -0.2396(2) 0.0442(9) Uani 1 1 d . . . . .
H30 H 0.055884 0.438847 -0.244275 0.053 Uiso 1 1 calc R U . . .
C31 C 0.11860(18) 0.46762(17) -0.2912(2) 0.0428(8) Uani 1 1 d . . . . .
H31 H 0.102260 0.443990 -0.331274 0.051 Uiso 1 1 calc R U . . .
C32 C 0.16863(17) 0.50520(16) -0.28388(19) 0.0372(7) Uani 1 1 d . . . . .
H32 H 0.187496 0.507286 -0.318816 0.045 Uiso 1 1 calc R U . . .
C33 C 0.19305(15) 0.54146(14) -0.22439(16) 0.0298(6) Uani 1 1 d . . . . .
C34 C 0.26597(16) 0.58758(14) -0.27142(17) 0.0310(7) Uani 1 1 d . . . . .
C35 C 0.32653(17) 0.56560(17) -0.26050(19) 0.0380(8) Uani 1 1 d . . . . .
H35 H 0.349910 0.548321 -0.217794 0.046 Uiso 1 1 calc R U . . .
C36 C 0.3530(2) 0.5690(2) -0.3127(2) 0.0493(10) Uani 1 1 d . . . . .
H36 H 0.394571 0.553709 -0.305444 0.059 Uiso 1 1 calc R U . . .
C37 C 0.3197(2) 0.59422(19) -0.3746(2) 0.0477(9) Uani 1 1 d . . . . .
H37 H 0.338048 0.596134 -0.409983 0.057 Uiso 1 1 calc R U . . .
C38 C 0.2594(2) 0.61674(18) -0.3852(2) 0.0473(9) Uani 1 1 d . . . . .
H38 H 0.236403 0.634304 -0.427823 0.057 Uiso 1 1 calc R U . . .
C39 C 0.23235(19) 0.61384(17) -0.33359(18) 0.0399(8) Uani 1 1 d . . . . .
H39 H 0.191052 0.629716 -0.340789 0.048 Uiso 1 1 calc R U . . .
C40 C 0.28893(16) 0.46637(15) -0.08409(17) 0.0327(7) Uani 1 1 d . . . . .
H40 H 0.248613 0.448053 -0.091959 0.039 Uiso 1 1 calc R U . . .
C41 C 0.34045(18) 0.42970(16) -0.07403(19) 0.0390(8) Uani 1 1 d . . . . .
H41 H 0.335746 0.387228 -0.076466 0.047 Uiso 1 1 calc R U . . .
C42 C 0.40004(18) 0.45622(17) -0.0601(2) 0.0424(8) Uani 1 1 d . . . . .
H42 H 0.437229 0.432049 -0.048543 0.051 Uiso 1 1 calc R U . . .
C43 C 0.40445(16) 0.51753(16) -0.06321(19) 0.0372(7) Uani 1 1 d . . . . .
H43 H 0.444740 0.536125 -0.054564 0.045 Uiso 1 1 calc R U . . .
C44 C 0.34868(15) 0.55308(14) -0.07938(16) 0.0288(6) Uani 1 1 d . . . . .
C45 C 0.40754(14) 0.64343(15) -0.07497(18) 0.0314(7) Uani 1 1 d . . . . .
C46 C 0.43717(18) 0.65433(16) -0.0059(2) 0.0411(8) Uani 1 1 d . . . . .
H46 H 0.417402 0.642163 0.026213 0.049 Uiso 1 1 calc R U . . .
C47 C 0.4954(2) 0.68289(19) 0.0159(2) 0.0539(11) Uani 1 1 d . . . . .
H47 H 0.515306 0.690479 0.063192 0.065 Uiso 1 1 calc R U . . .
C48 C 0.5245(2) 0.7002(2) -0.0289(3) 0.0641(13) Uani 1 1 d . . . . .
H48 H 0.565069 0.718992 -0.013124 0.077 Uiso 1 1 calc R U . . .
C49 C 0.4949(2) 0.6904(3) -0.0983(3) 0.0687(14) Uani 1 1 d . . . . .
H49 H 0.515172 0.702859 -0.129818 0.082 Uiso 1 1 calc R U . . .
C50 C 0.43573(19) 0.6626(2) -0.1219(2) 0.0488(10) Uani 1 1 d . . . . .
H50 H 0.415032 0.656749 -0.169349 0.059 Uiso 1 1 calc R U . . .
C51 C 0.24315(19) 0.49586(15) 0.22074(17) 0.0370(7) Uani 1 1 d . . . . .
H51 H 0.200628 0.502458 0.192193 0.044 Uiso 1 1 calc R U . . .
C52 C 0.2786(2) 0.54480(17) 0.25184(19) 0.0452(9) Uani 1 1 d . . . . .
H52 H 0.260144 0.583750 0.247237 0.054 Uiso 1 1 calc R U . . .
C53 C 0.3420(2) 0.53590(17) 0.2902(2) 0.0469(9) Uani 1 1 d . . . . .
H53 H 0.368806 0.569288 0.308397 0.056 Uiso 1 1 calc R U . . .
C54 C 0.36541(19) 0.47893(17) 0.30144(19) 0.0411(8) Uani 1 1 d . . . . .
H54 H 0.408649 0.472236 0.327628 0.049 Uiso 1 1 calc R U . . .
C55 C 0.32479(16) 0.42962(15) 0.27381(16) 0.0330(7) Uani 1 1 d . . . . .
C56 C 0.40597(17) 0.35765(16) 0.3265(2) 0.0403(8) Uani 1 1 d . . . . .
C57 C 0.4300(2) 0.3457(2) 0.3955(2) 0.0585(12) Uani 1 1 d . . . . .
H57 H 0.403587 0.347824 0.423272 0.070 Uiso 1 1 calc R U . . .
C58 C 0.4947(3) 0.3302(3) 0.4237(4) 0.090(2) Uani 1 1 d . . . . .
H58 H 0.512064 0.321997 0.471103 0.108 Uiso 1 1 calc R U . . .
C59 C 0.5324(2) 0.3267(3) 0.3841(5) 0.099(3) Uani 1 1 d . . . . .
H59 H 0.575961 0.316254 0.404011 0.119 Uiso 1 1 calc R U . . .
C60 C 0.5083(2) 0.3381(3) 0.3163(4) 0.085(2) Uani 1 1 d . . . . .
H60 H 0.535128 0.335232 0.288952 0.102 Uiso 1 1 calc R U . . .
C61 C 0.4449(2) 0.3539(2) 0.2864(3) 0.0563(11) Uani 1 1 d . . . . .
H61 H 0.428358 0.362050 0.238863 0.068 Uiso 1 1 calc R U . . .
C62 C 0.08168(16) 0.40855(16) 0.17167(19) 0.0374(7) Uani 1 1 d . . . . .
H62 H 0.068802 0.403767 0.123573 0.045 Uiso 1 1 calc R U . . .
C63 C 0.03806(19) 0.42884(19) 0.1998(2) 0.0462(9) Uani 1 1 d . . . . .
H63 H -0.004332 0.437317 0.172102 0.055 Uiso 1 1 calc R U . . .
C64 C 0.05738(19) 0.43690(18) 0.2709(2) 0.0450(9) Uani 1 1 d . . . . .
H64 H 0.028900 0.453536 0.291640 0.054 Uiso 1 1 calc R U . . .
C65 C 0.11716(18) 0.42070(16) 0.3097(2) 0.0404(8) Uani 1 1 d . . . . .
H65 H 0.130226 0.426087 0.357734 0.048 Uiso 1 1 calc R U . . .
C66 C 0.16063(16) 0.39566(14) 0.27925(17) 0.0305(6) Uani 1 1 d . . . . .
C67 C 0.23463(16) 0.37918(15) 0.38742(17) 0.0327(7) Uani 1 1 d . . . . .
C68 C 0.21628(17) 0.33927(17) 0.42886(18) 0.0373(7) Uani 1 1 d . . . . .
H68 H 0.193847 0.303663 0.409972 0.045 Uiso 1 1 calc R U . . .
C69 C 0.2307(2) 0.35133(19) 0.4981(2) 0.0465(9) Uani 1 1 d . . . . .
H69 H 0.217410 0.324230 0.526129 0.056 Uiso 1 1 calc R U . . .
C70 C 0.2637(3) 0.4017(2) 0.5257(2) 0.0607(12) Uani 1 1 d . . . . .
H70 H 0.273800 0.409514 0.573111 0.073 Uiso 1 1 calc R U . . .
C71 C 0.2826(3) 0.4415(3) 0.4850(2) 0.0719(15) Uani 1 1 d . . . . .
H71 H 0.305467 0.476788 0.504348 0.086 Uiso 1 1 calc R U . . .
C72 C 0.2682(2) 0.43012(19) 0.4157(2) 0.0534(11) Uani 1 1 d . . . . .
H72 H 0.281510 0.457432 0.387849 0.064 Uiso 1 1 calc R U . . .
C73 C 0.12489(16) 0.28702(16) 0.05327(17) 0.0355(7) Uani 1 1 d . . . . .
H73 H 0.129694 0.316531 0.022210 0.043 Uiso 1 1 calc R U . . .
C74 C 0.09025(17) 0.23648(17) 0.02751(18) 0.0391(8) Uani 1 1 d . . . . .
H74 H 0.071604 0.230817 -0.020277 0.047 Uiso 1 1 calc R U . . .
C75 C 0.08310(17) 0.19324(16) 0.07384(19) 0.0373(7) Uani 1 1 d . . . . .
H75 H 0.058786 0.157971 0.057645 0.045 Uiso 1 1 calc R U . . .
C76 C 0.11123(15) 0.20212(15) 0.14225(18) 0.0324(7) Uani 1 1 d . . . . .
H76 H 0.105906 0.173016 0.173465 0.039 Uiso 1 1 calc R U . . .
C77 C 0.14843(14) 0.25437(14) 0.16747(16) 0.0281(6) Uani 1 1 d . . . . .
C78 C 0.15536(15) 0.23497(14) 0.28056(16) 0.0293(6) Uani 1 1 d . . . . .
C79 C 0.18426(15) 0.18721(14) 0.32226(17) 0.0315(7) Uani 1 1 d . . . . .
H79 H 0.223494 0.171686 0.320635 0.038 Uiso 1 1 calc R U . . .
C80 C 0.15576(17) 0.16215(16) 0.36634(18) 0.0378(8) Uani 1 1 d . . . . .
H80 H 0.176139 0.129982 0.395390 0.045 Uiso 1 1 calc R U . . .
C81 C 0.09793(18) 0.18352(17) 0.36849(18) 0.0394(8) Uani 1 1 d . . . . .
H81 H 0.078587 0.165760 0.398445 0.047 Uiso 1 1 calc R U . . .
C82 C 0.06862(17) 0.23069(18) 0.32691(19) 0.0403(8) Uani 1 1 d . . . . .
H82 H 0.028963 0.245434 0.328168 0.048 Uiso 1 1 calc R U . . .
C83 C 0.09706(16) 0.25667(16) 0.28316(18) 0.0346(7) Uani 1 1 d . . . . .
H83 H 0.076856 0.289336 0.254854 0.042 Uiso 1 1 calc R U . . .
C84 C 0.26468(18) 0.33073(16) 0.05714(18) 0.0375(7) Uani 1 1 d . . . . .
H84 H 0.237133 0.361648 0.032737 0.045 Uiso 1 1 calc R U . . .
C85 C 0.2940(2) 0.29651(17) 0.02207(19) 0.0417(8) Uani 1 1 d . . . . .
H85 H 0.286752 0.303210 -0.025097 0.050 Uiso 1 1 calc R U . . .
C86 C 0.3350(2) 0.25144(17) 0.0571(2) 0.0432(8) Uani 1 1 d . . . . .
H86 H 0.357507 0.227637 0.034482 0.052 Uiso 1 1 calc R U . . .
C87 C 0.34260(18) 0.24181(17) 0.12409(19) 0.0385(8) Uani 1 1 d . . . . .
H87 H 0.371174 0.211691 0.148733 0.046 Uiso 1 1 calc R U . . .
C88 C 0.30779(15) 0.27679(14) 0.15741(17) 0.0303(6) Uani 1 1 d . . . . .
C89 C 0.33254(16) 0.20418(15) 0.24382(17) 0.0310(7) Uani 1 1 d . . . . .
C90 C 0.39495(17) 0.19581(17) 0.28600(19) 0.0392(8) Uani 1 1 d . . . . .
H90 H 0.421483 0.229464 0.303733 0.047 Uiso 1 1 calc R U . . .
C91 C 0.4181(2) 0.13772(19) 0.3019(2) 0.0487(9) Uani 1 1 d . . . . .
H91 H 0.460910 0.131713 0.329971 0.058 Uiso 1 1 calc R U . . .
C92 C 0.3794(2) 0.08879(18) 0.2774(2) 0.0479(9) Uani 1 1 d . . . . .
H92 H 0.395870 0.049285 0.288173 0.058 Uiso 1 1 calc R U . . .
C93 C 0.3167(2) 0.09696(17) 0.2371(2) 0.0476(9) Uani 1 1 d . . . . .
H93 H 0.289795 0.063225 0.221041 0.057 Uiso 1 1 calc R U . . .
C94 C 0.29354(18) 0.15471(16) 0.2205(2) 0.0385(8) Uani 1 1 d . . . . .
H94 H 0.250566 0.160497 0.192865 0.046 Uiso 1 1 calc R U . . .
C95 C 0.28819(16) 0.70682(16) -0.20133(16) 0.0335(7) Uani 1 1 d . . . . .
C96 C 0.30476(15) 0.26410(15) 0.35560(16) 0.0296(6) Uani 1 1 d . . . . .
O1 O 0.4459(11) 0.5888(10) 0.1731(15) 0.111(3) Uani 0.247(11) 1 d D U P A -2
C97 C 0.4333(16) 0.5287(12) 0.151(2) 0.107(4) Uani 0.247(11) 1 d D U P A -2
H97A H 0.424616 0.528603 0.100984 0.129 Uiso 0.247(11) 1 calc R U P A -2
H97B H 0.393370 0.516793 0.158617 0.129 Uiso 0.247(11) 1 calc R U P A -2
C98 C 0.4807(18) 0.4799(14) 0.180(3) 0.130(8) Uani 0.247(11) 1 d D U P A -2
H98A H 0.463749 0.441516 0.158576 0.195 Uiso 0.247(11) 1 calc R U P A -2
H98B H 0.520366 0.489093 0.171284 0.195 Uiso 0.247(11) 1 calc R U P A -2
H98C H 0.488901 0.477200 0.229321 0.195 Uiso 0.247(11) 1 calc R U P A -2
C99 C 0.4093(13) 0.6350(14) 0.1913(19) 0.102(4) Uani 0.247(11) 1 d D U P A -2
H99A H 0.374765 0.614737 0.203223 0.123 Uiso 0.247(11) 1 calc R U P A -2
H99B H 0.388823 0.658883 0.149645 0.123 Uiso 0.247(11) 1 calc R U P A -2
C100 C 0.4406(17) 0.6803(16) 0.249(2) 0.109(6) Uani 0.247(11) 1 d D U P A -2
H10A H 0.408273 0.708184 0.254163 0.163 Uiso 0.247(11) 1 calc R U P A -2
H10B H 0.459538 0.658421 0.292125 0.163 Uiso 0.247(11) 1 calc R U P A -2
H10C H 0.473697 0.702884 0.238163 0.163 Uiso 0.247(11) 1 calc R U P A -2
O1B O 0.4506(3) 0.5883(3) 0.2210(4) 0.097(2) Uani 0.753(11) 1 d D U P A -1
C101 C 0.4182(4) 0.5532(5) 0.1620(5) 0.094(2) Uani 0.753(11) 1 d D U P A -1
H10D H 0.414480 0.577002 0.120531 0.112 Uiso 0.753(11) 1 calc R U P A -1
H10E H 0.374770 0.544097 0.162166 0.112 Uiso 0.753(11) 1 calc R U P A -1
C102 C 0.4526(6) 0.4947(6) 0.1595(8) 0.123(4) Uani 0.753(11) 1 d D U P A -1
H10F H 0.428931 0.472164 0.118412 0.184 Uiso 0.753(11) 1 calc R U P A -1
H10G H 0.495407 0.503479 0.158342 0.184 Uiso 0.753(11) 1 calc R U P A -1
H10H H 0.455703 0.470578 0.199971 0.184 Uiso 0.753(11) 1 calc R U P A -1
C103 C 0.4230(6) 0.6487(5) 0.2226(7) 0.112(3) Uani 0.753(11) 1 d D U P A -1
H10I H 0.377058 0.645430 0.216325 0.135 Uiso 0.753(11) 1 calc R U P A -1
H10J H 0.428301 0.674262 0.185771 0.135 Uiso 0.753(11) 1 calc R U P A -1
C104 C 0.4598(7) 0.6763(6) 0.2944(8) 0.145(5) Uani 0.753(11) 1 d D U P A -1
H10K H 0.443143 0.716523 0.297926 0.217 Uiso 0.753(11) 1 calc R U P A -1
H10L H 0.454169 0.650485 0.330293 0.217 Uiso 0.753(11) 1 calc R U P A -1
H10M H 0.505159 0.679175 0.299890 0.217 Uiso 0.753(11) 1 calc R U P A -1
O2 O 0.0466(4) 0.5909(5) 0.1961(5) 0.108(2) Uani 0.689(6) 1 d D U P B 1
C105 C 0.0896(6) 0.6093(6) 0.2594(7) 0.124(3) Uani 0.689(6) 1 d D U P B 1
H10N H 0.110198 0.647013 0.252162 0.149 Uiso 0.689(6) 1 calc R U P B 1
H10O H 0.123256 0.578432 0.274962 0.149 Uiso 0.689(6) 1 calc R U P B 1
C106 C 0.0624(6) 0.6196(5) 0.3145(7) 0.140(5) Uani 0.689(6) 1 d D U P B 1
H10P H 0.096206 0.632245 0.355936 0.210 Uiso 0.689(6) 1 calc R U P B 1
H10Q H 0.030001 0.651170 0.300659 0.210 Uiso 0.689(6) 1 calc R U P B 1
H10R H 0.043099 0.582378 0.323529 0.210 Uiso 0.689(6) 1 calc R U P B 1
C107 C 0.0682(6) 0.5775(6) 0.1387(6) 0.110(2) Uani 0.689(6) 1 d D U P B 1
H10S H 0.100472 0.545182 0.152627 0.132 Uiso 0.689(6) 1 calc R U P B 1
H10T H 0.089673 0.613679 0.128952 0.132 Uiso 0.689(6) 1 calc R U P B 1
C108 C 0.0187(5) 0.5586(5) 0.0740(6) 0.100(3) Uani 0.689(6) 1 d D U P B 1
H10U H 0.038678 0.550793 0.039177 0.150 Uiso 0.689(6) 1 calc R U P B 1
H10V H -0.002104 0.521844 0.082128 0.150 Uiso 0.689(6) 1 calc R U P B 1
H10W H -0.012940 0.590582 0.058371 0.150 Uiso 0.689(6) 1 calc R U P B 1
O3 O 0.0018(7) 0.5729(7) 0.1492(9) 0.112(3) Uani 0.311(6) 1 d D U P B 2
C109 C 0.0484(12) 0.601(2) 0.2057(13) 0.110(3) Uani 0.311(6) 1 d D U P B 2
H10X H 0.042030 0.645581 0.204249 0.131 Uiso 0.311(6) 1 calc R U P B 2
H10Y H 0.045962 0.586009 0.249570 0.131 Uiso 0.311(6) 1 calc R U P B 2
C110 C 0.1054(8) 0.5873(11) 0.1983(11) 0.100(3) Uani 0.311(6) 1 d D U P B 2
H11A H 0.120276 0.547783 0.219601 0.120 Uiso 0.311(6) 1 calc R U P B 2
H11B H 0.137620 0.617947 0.220967 0.120 Uiso 0.311(6) 1 calc R U P B 2
C111 C 0.0974(9) 0.5851(13) 0.1281(11) 0.108(4) Uani 0.311(6) 1 d D U P B 2
H11C H 0.116275 0.620908 0.113819 0.129 Uiso 0.311(6) 1 calc R U P B 2
H11D H 0.117032 0.548481 0.116644 0.129 Uiso 0.311(6) 1 calc R U P B 2
C112 C 0.0322(11) 0.5843(14) 0.0974(10) 0.108(3) Uani 0.311(6) 1 d D U P B 2
H11E H 0.020215 0.552329 0.062215 0.129 Uiso 0.311(6) 1 calc R U P B 2
H11F H 0.017590 0.623319 0.074776 0.129 Uiso 0.311(6) 1 calc R U P B 2
O4 O 0.5116(9) 0.5108(13) 0.4897(14) 0.143(5) Uani 0.309(6) 1 d D U P C -1
C113 C 0.4931(12) 0.5441(17) 0.4286(19) 0.135(5) Uani 0.309(6) 1 d D U P C -1
H11G H 0.463860 0.575963 0.433609 0.162 Uiso 0.309(6) 1 calc R U P C -1
H11H H 0.467814 0.516894 0.392131 0.162 Uiso 0.309(6) 1 calc R U P C -1
C114 C 0.5407(11) 0.5737(13) 0.4029(16) 0.139(6) Uani 0.309(6) 1 d D U P C -1
H11I H 0.518749 0.594613 0.360098 0.208 Uiso 0.309(6) 1 calc R U P C -1
H11J H 0.565320 0.602805 0.436760 0.208 Uiso 0.309(6) 1 calc R U P C -1
H11K H 0.569303 0.543302 0.394978 0.208 Uiso 0.309(6) 1 calc R U P C -1
C115 C 0.4625(12) 0.4971(19) 0.5199(15) 0.140(7) Uani 0.309(6) 1 d D U P C -1
H11L H 0.447982 0.456493 0.502037 0.168 Uiso 0.309(6) 1 calc R U P C -1
H11M H 0.427339 0.524434 0.495315 0.168 Uiso 0.309(6) 1 calc R U P C -1
C116 C 0.4583(14) 0.4955(16) 0.5905(15) 0.154(9) Uani 0.309(6) 1 d D U P C -1
H11N H 0.415318 0.483753 0.588421 0.231 Uiso 0.309(6) 1 calc R U P C -1
H11O H 0.489007 0.466334 0.618131 0.231 Uiso 0.309(6) 1 calc R U P C -1
H11P H 0.467999 0.535481 0.611289 0.231 Uiso 0.309(6) 1 calc R U P C -1
O5 O 0.4919(12) 0.6105(14) 0.3728(18) 0.141(5) Uani 0.191(6) 1 d D U P C -2
C117 C 0.5599(13) 0.6067(17) 0.393(3) 0.137(6) Uani 0.191(6) 1 d D U P C -2
H11Q H 0.576909 0.629606 0.361929 0.165 Uiso 0.191(6) 1 calc R U P C -2
H11R H 0.580270 0.620932 0.440419 0.165 Uiso 0.191(6) 1 calc R U P C -2
C118 C 0.5671(17) 0.5458(19) 0.387(2) 0.138(6) Uani 0.191(6) 1 d D U P C -2
H11S H 0.612476 0.534138 0.404324 0.166 Uiso 0.191(6) 1 calc R U P C -2
H11T H 0.548052 0.532225 0.339611 0.166 Uiso 0.191(6) 1 calc R U P C -2
C119 C 0.534(2) 0.5220(18) 0.429(3) 0.142(5) Uani 0.191(6) 1 d D U P C -2
H11U H 0.518281 0.480806 0.415273 0.170 Uiso 0.191(6) 1 calc R U P C -2
H11V H 0.560701 0.521580 0.477981 0.170 Uiso 0.191(6) 1 calc R U P C -2
C120 C 0.4837(19) 0.562(2) 0.418(3) 0.137(5) Uani 0.191(6) 1 d D U P C -2
H12A H 0.483404 0.579322 0.462271 0.165 Uiso 0.191(6) 1 calc R U P C -2
H12B H 0.442788 0.541026 0.396955 0.165 Uiso 0.191(6) 1 calc R U P C -2
O6 O 0.0393(12) 0.5611(12) 0.4396(14) 0.185(6) Uani 0.322(9) 1 d D U P D -1
C121 C 0.0971(15) 0.5676(14) 0.4950(19) 0.176(7) Uani 0.322(9) 1 d D U P D -1
H12C H 0.118383 0.605842 0.491149 0.211 Uiso 0.322(9) 1 calc R U P D -1
H12D H 0.088783 0.567124 0.539031 0.211 Uiso 0.322(9) 1 calc R U P D -1
C122 C 0.1339(11) 0.5197(15) 0.4905(19) 0.171(6) Uani 0.322(9) 1 d D U P D -1
H12E H 0.169650 0.514152 0.533506 0.205 Uiso 0.322(9) 1 calc R U P D -1
H12F H 0.151108 0.524883 0.452486 0.205 Uiso 0.322(9) 1 calc R U P D -1
C123 C 0.0912(16) 0.4704(11) 0.478(2) 0.170(6) Uani 0.322(9) 1 d D U P D -1
H12G H 0.107277 0.435574 0.459158 0.204 Uiso 0.322(9) 1 calc R U P D -1
H12H H 0.082831 0.457959 0.520416 0.204 Uiso 0.322(9) 1 calc R U P D -1
C124 C 0.0377(14) 0.4953(13) 0.4312(19) 0.177(6) Uani 0.322(9) 1 d D U P D -1
H12I H -0.001070 0.478791 0.438099 0.213 Uiso 0.322(9) 1 calc R U P D -1
H12J H 0.036625 0.484887 0.384392 0.213 Uiso 0.322(9) 1 calc R U P D -1
O7 O 0.0033(11) 0.4629(11) 0.5139(14) 0.190(6) Uani 0.339(4) 1 d D U P D -2
C125 C -0.0648(12) 0.4671(19) 0.4864(19) 0.198(8) Uani 0.339(4) 1 d D U P D -2
H12K H -0.079256 0.453158 0.438499 0.238 Uiso 0.339(4) 1 calc R U P D -2
H12L H -0.077835 0.509579 0.487016 0.238 Uiso 0.339(4) 1 calc R U P D -2
C126 C -0.0958(16) 0.429(2) 0.528(2) 0.201(12) Uani 0.339(4) 1 d D U P D -2
H12M H -0.142068 0.432637 0.508255 0.301 Uiso 0.339(4) 1 calc R U P D -2
H12N H -0.083301 0.387014 0.526624 0.301 Uiso 0.339(4) 1 calc R U P D -2
H12O H -0.081882 0.443356 0.575073 0.301 Uiso 0.339(4) 1 calc R U P D -2
C127 C 0.0484(13) 0.4937(16) 0.491(2) 0.179(6) Uani 0.339(4) 1 d D U P D -2
H12P H 0.051879 0.535043 0.509585 0.214 Uiso 0.339(4) 1 calc R U P D -2
H12Q H 0.029915 0.497188 0.440861 0.214 Uiso 0.339(4) 1 calc R U P D -2
C128 C 0.1154(12) 0.4701(18) 0.507(2) 0.166(7) Uani 0.339(4) 1 d D U P D -2
H12R H 0.139436 0.497177 0.486760 0.249 Uiso 0.339(4) 1 calc R U P D -2
H12S H 0.136127 0.468007 0.556034 0.249 Uiso 0.339(4) 1 calc R U P D -2
H12T H 0.114009 0.429887 0.486831 0.249 Uiso 0.339(4) 1 calc R U P D -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'
N N 0.0311 0.0180 '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'
O O 0.0492 0.0322 '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
N3 Ru1 N5 93.66(11) . . ?
N3 Ru1 C1 107.02(12) . . ?
N5 Ru1 C1 103.61(12) . . ?
N3 Ru1 N1 81.04(11) . . ?
N5 Ru1 N1 170.96(10) . . ?
C1 Ru1 N1 85.01(12) . . ?
N3 Ru1 N7 172.22(11) . . ?
N5 Ru1 N7 82.96(10) . . ?
C1 Ru1 N7 80.64(11) . . ?
N1 Ru1 N7 101.36(10) . . ?
N3 Ru1 Ru2 96.34(8) . . ?
N5 Ru1 Ru2 89.40(7) . . ?
C1 Ru1 Ru2 152.21(9) . . ?
N1 Ru1 Ru2 83.95(7) . . ?
N7 Ru1 Ru2 76.67(7) . . ?
N8 Ru2 N2 91.89(11) . . ?
N8 Ru2 C95 97.94(12) . . ?
N2 Ru2 C95 91.40(12) . . ?
N8 Ru2 N6 93.69(11) . . ?
N2 Ru2 N6 172.66(11) . . ?
C95 Ru2 N6 92.53(12) . . ?
N8 Ru2 N4 169.65(10) . . ?
N2 Ru2 N4 89.12(11) . . ?
C95 Ru2 N4 92.33(12) . . ?
N6 Ru2 N4 84.53(11) . . ?
N8 Ru2 Ru1 93.84(8) . . ?
N2 Ru2 Ru1 90.40(8) . . ?
C95 Ru2 Ru1 168.02(10) . . ?
N6 Ru2 Ru1 84.48(7) . . ?
N4 Ru2 Ru1 75.86(7) . . ?
N11 Ru3 N13 90.71(11) . . ?
N11 Ru3 C4 106.84(12) . . ?
N13 Ru3 C4 111.65(12) . . ?
N11 Ru3 N15 168.67(10) . . ?
N13 Ru3 N15 80.59(11) . . ?
C4 Ru3 N15 83.27(12) . . ?
N11 Ru3 N9 83.98(11) . . ?
N13 Ru3 N9 170.34(10) . . ?
C4 Ru3 N9 77.70(12) . . ?
N15 Ru3 N9 103.56(11) . . ?
N11 Ru3 Ru4 89.82(8) . . ?
N13 Ru3 Ru4 95.84(8) . . ?
C4 Ru3 Ru4 147.14(9) . . ?
N15 Ru3 Ru4 83.91(7) . . ?
N9 Ru3 Ru4 76.13(7) . . ?
N10 Ru4 N16 91.98(11) . . ?
N10 Ru4 C96 95.31(12) . . ?
N16 Ru4 C96 89.61(12) . . ?
N10 Ru4 N12 92.39(11) . . ?
N16 Ru4 N12 173.11(11) . . ?
C96 Ru4 N12 95.28(11) . . ?
N10 Ru4 N14 170.83(11) . . ?
N16 Ru4 N14 89.18(10) . . ?
C96 Ru4 N14 93.80(11) . . ?
N12 Ru4 N14 85.66(10) . . ?
N10 Ru4 Ru3 94.06(8) . . ?
N16 Ru4 Ru3 90.89(8) . . ?
C96 Ru4 Ru3 170.60(9) . . ?
N12 Ru4 Ru3 83.49(7) . . ?
N14 Ru4 Ru3 76.83(7) . . ?
C11 N1 C7 115.6(3) . . ?
C11 N1 Ru1 120.6(2) . . ?
C7 N1 Ru1 121.7(2) . . ?
C11 N2 C12 114.7(3) . . ?
C11 N2 Ru2 122.0(2) . . ?
C12 N2 Ru2 123.2(2) . . ?
C18 N3 C22 120.0(3) . . ?
C18 N3 Ru1 126.8(2) . . ?
C22 N3 Ru1 112.9(2) . . ?
C22 N4 C23 114.0(3) . . ?
C22 N4 Ru2 124.7(2) . . ?
C23 N4 Ru2 121.1(2) . . ?
C29 N5 C33 118.2(3) . . ?
C29 N5 Ru1 122.6(2) . . ?
C33 N5 Ru1 119.1(2) . . ?
C33 N6 C34 116.3(3) . . ?
C33 N6 Ru2 124.2(2) . . ?
C34 N6 Ru2 118.7(2) . . ?
C44 N7 C40 117.0(3) . . ?
C44 N7 Ru1 123.9(2) . . ?
C40 N7 Ru1 119.0(2) . . ?
C44 N8 C45 117.6(3) . . ?
C44 N8 Ru2 115.0(2) . . ?
C45 N8 Ru2 127.2(2) . . ?
C51 N9 C55 117.3(3) . . ?
C51 N9 Ru3 118.6(2) . . ?
C55 N9 Ru3 124.0(2) . . ?
C55 N10 C56 118.5(3) . . ?
C55 N10 Ru4 115.0(2) . . ?
C56 N10 Ru4 126.3(2) . . ?
C62 N11 C66 119.0(3) . . ?
C62 N11 Ru3 122.6(2) . . ?
C66 N11 Ru3 118.3(2) . . ?
C66 N12 C67 114.8(3) . . ?
C66 N12 Ru4 123.2(2) . . ?
C67 N12 Ru4 121.5(2) . . ?
C73 N13 C77 120.1(3) . . ?
C73 N13 Ru3 126.8(2) . . ?
C77 N13 Ru3 113.1(2) . . ?
C77 N14 C78 114.4(3) . . ?
C77 N14 Ru4 125.3(2) . . ?
C78 N14 Ru4 120.3(2) . . ?
C88 N15 C84 116.1(3) . . ?
C88 N15 Ru3 121.9(2) . . ?
C84 N15 Ru3 119.6(2) . . ?
C88 N16 C89 114.6(3) . . ?
C88 N16 Ru4 121.2(2) . . ?
C89 N16 Ru4 123.7(2) . . ?
C6 C1 C2 116.6(3) . . ?
C6 C1 Ru1 120.1(2) . . ?
C2 C1 Ru1 123.0(2) . . ?
C3 C2 C1 121.8(3) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 121.4(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 117.2(3) . . ?
C5 C4 Ru3 121.4(2) . . ?
C3 C4 Ru3 121.3(2) . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 121.5(3) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C8 C7 N1 125.0(3) . . ?
C8 C7 H7 117.5 . . ?
N1 C7 H7 117.5 . . ?
C7 C8 C9 119.6(4) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 117.2(4) . . ?
C10 C9 H9 121.4 . . ?
C8 C9 H9 121.4 . . ?
C9 C10 C11 121.5(4) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
N2 C11 N1 118.6(3) . . ?
N2 C11 C10 120.6(3) . . ?
N1 C11 C10 120.8(3) . . ?
C13 C12 C17 120.2(3) . . ?
C13 C12 N2 118.7(3) . . ?
C17 C12 N2 121.0(3) . . ?
C12 C13 C14 119.8(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 119.8(4) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
N3 C18 C19 122.7(3) . . ?
N3 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C20 118.1(4) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.3(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
N4 C22 N3 118.4(3) . . ?
N4 C22 C21 123.3(3) . . ?
N3 C22 C21 118.2(3) . . ?
C28 C23 C24 118.2(3) . . ?
C28 C23 N4 122.9(3) . . ?
C24 C23 N4 118.9(3) . . ?
C25 C24 C23 121.3(4) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C24 119.5(4) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 121.4(4) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C27 C28 C23 119.9(4) . . ?
C27 C28 H28 120.1 . . ?
C23 C28 H28 120.1 . . ?
N5 C29 C30 124.1(3) . . ?
N5 C29 H29 118.0 . . ?
C30 C29 H29 118.0 . . ?
C29 C30 C31 118.4(3) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C32 C31 C30 119.6(4) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 120.7(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
N6 C33 N5 117.8(3) . . ?
N6 C33 C32 123.3(3) . . ?
N5 C33 C32 118.8(3) . . ?
C35 C34 C39 120.1(3) . . ?
C35 C34 N6 118.3(3) . . ?
C39 C34 N6 121.6(3) . . ?
C34 C35 C36 119.4(4) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C37 C36 C35 120.7(4) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 119.7(4) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C37 C38 C39 120.3(4) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C34 C39 C38 119.7(4) . . ?
C34 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C41 C40 N7 124.1(3) . . ?
C41 C40 H40 118.0 . . ?
N7 C40 H40 118.0 . . ?
C40 C41 C42 118.3(3) . . ?
C40 C41 H41 120.9 . . ?
C42 C41 H41 120.9 . . ?
C43 C42 C41 119.3(3) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C42 C43 C44 119.7(3) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
N8 C44 N7 117.1(3) . . ?
N8 C44 C43 122.1(3) . . ?
N7 C44 C43 120.6(3) . . ?
C50 C45 C46 120.0(3) . . ?
C50 C45 N8 121.3(3) . . ?
C46 C45 N8 118.8(3) . . ?
C47 C46 C45 119.8(4) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C48 C47 C46 121.0(4) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 119.6(4) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C48 C49 C50 120.6(5) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C45 C50 C49 118.9(4) . . ?
C45 C50 H50 120.6 . . ?
C49 C50 H50 120.6 . . ?
N9 C51 C52 123.6(4) . . ?
N9 C51 H51 118.2 . . ?
C52 C51 H51 118.2 . . ?
C51 C52 C53 118.4(4) . . ?
C51 C52 H52 120.8 . . ?
C53 C52 H52 120.8 . . ?
C54 C53 C52 119.4(4) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C55 119.5(4) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
N10 C55 N9 116.7(3) . . ?
N10 C55 C54 122.4(3) . . ?
N9 C55 C54 120.7(3) . . ?
C57 C56 C61 120.3(4) . . ?
C57 C56 N10 120.9(4) . . ?
C61 C56 N10 118.8(4) . . ?
C56 C57 C58 118.4(5) . . ?
C56 C57 H57 120.8 . . ?
C58 C57 H57 120.8 . . ?
C59 C58 C57 121.0(6) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C58 C59 C60 120.3(5) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C59 C60 C61 120.7(6) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 H60 119.6 . . ?
C56 C61 C60 119.3(5) . . ?
C56 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
C63 C62 N11 123.4(4) . . ?
C63 C62 H62 118.3 . . ?
N11 C62 H62 118.3 . . ?
C62 C63 C64 118.3(4) . . ?
C62 C63 H63 120.8 . . ?
C64 C63 H63 120.8 . . ?
C65 C64 C63 119.5(4) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C64 C65 C66 120.9(4) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
N12 C66 N11 118.3(3) . . ?
N12 C66 C65 123.6(3) . . ?
N11 C66 C65 118.0(3) . . ?
C72 C67 C68 119.4(3) . . ?
C72 C67 N12 118.6(3) . . ?
C68 C67 N12 121.9(3) . . ?
C67 C68 C69 120.1(4) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C70 C69 C68 120.4(4) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C69 C70 C71 120.0(4) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 C72 120.2(4) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C67 C72 C71 120.0(4) . . ?
C67 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
N13 C73 C74 123.1(3) . . ?
N13 C73 H73 118.4 . . ?
C74 C73 H73 118.4 . . ?
C73 C74 C75 118.0(3) . . ?
C73 C74 H74 121.0 . . ?
C75 C74 H74 121.0 . . ?
C76 C75 C74 119.7(3) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C75 C76 C77 120.9(3) . . ?
C75 C76 H76 119.5 . . ?
C77 C76 H76 119.5 . . ?
N14 C77 N13 118.3(3) . . ?
N14 C77 C76 123.6(3) . . ?
N13 C77 C76 118.0(3) . . ?
C79 C78 C83 119.1(3) . . ?
C79 C78 N14 123.1(3) . . ?
C83 C78 N14 117.8(3) . . ?
C78 C79 C80 119.9(3) . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C81 C80 C79 120.8(3) . . ?
C81 C80 H80 119.6 . . ?
C79 C80 H80 119.6 . . ?
C82 C81 C80 119.7(3) . . ?
C82 C81 H81 120.2 . . ?
C80 C81 H81 120.2 . . ?
C81 C82 C83 120.1(3) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 C78 120.4(3) . . ?
C82 C83 H83 119.8 . . ?
C78 C83 H83 119.8 . . ?
C85 C84 N15 125.3(3) . . ?
C85 C84 H84 117.4 . . ?
N15 C84 H84 117.4 . . ?
C84 C85 C86 118.2(3) . . ?
C84 C85 H85 120.9 . . ?
C86 C85 H85 120.9 . . ?
C87 C86 C85 119.2(3) . . ?
C87 C86 H86 120.4 . . ?
C85 C86 H86 120.4 . . ?
C86 C87 C88 120.2(3) . . ?
C86 C87 H87 119.9 . . ?
C88 C87 H87 119.9 . . ?
N16 C88 N15 118.7(3) . . ?
N16 C88 C87 120.8(3) . . ?
N15 C88 C87 120.5(3) . . ?
C94 C89 C90 119.7(3) . . ?
C94 C89 N16 119.0(3) . . ?
C90 C89 N16 121.2(3) . . ?
C91 C90 C89 119.4(4) . . ?
C91 C90 H90 120.3 . . ?
C89 C90 H90 120.3 . . ?
C92 C91 C90 120.5(4) . . ?
C92 C91 H91 119.7 . . ?
C90 C91 H91 119.7 . . ?
C91 C92 C93 120.3(4) . . ?
C91 C92 H92 119.9 . . ?
C93 C92 H92 119.9 . . ?
C94 C93 C92 119.4(4) . . ?
C94 C93 H93 120.3 . . ?
C92 C93 H93 120.3 . . ?
C93 C94 C89 120.6(4) . . ?
C93 C94 H94 119.7 . . ?
C89 C94 H94 119.7 . . ?
N17 C95 Ru2 175.8(3) . . ?
N18 C96 Ru4 170.8(3) . . ?
C97 O1 C99 134(2) . . ?
O1 C97 C98 121(2) . . ?
O1 C97 H97A 107.0 . . ?
C98 C97 H97A 107.0 . . ?
O1 C97 H97B 107.0 . . ?
C98 C97 H97B 107.0 . . ?
H97A C97 H97B 106.8 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O1 C99 C100 121(2) . . ?
O1 C99 H99A 107.0 . . ?
C100 C99 H99A 107.0 . . ?
O1 C99 H99B 107.0 . . ?
C100 C99 H99B 107.0 . . ?
H99A C99 H99B 106.7 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C101 O1B C103 114.6(8) . . ?
O1B C101 C102 112.3(9) . . ?
O1B C101 H10D 109.2 . . ?
C102 C101 H10D 109.2 . . ?
O1B C101 H10E 109.2 . . ?
C102 C101 H10E 109.2 . . ?
H10D C101 H10E 107.9 . . ?
C101 C102 H10F 109.5 . . ?
C101 C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
H10F C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
O1B C103 C104 106.5(9) . . ?
O1B C103 H10I 110.4 . . ?
C104 C103 H10I 110.4 . . ?
O1B C103 H10J 110.4 . . ?
C104 C103 H10J 110.4 . . ?
H10I C103 H10J 108.6 . . ?
C103 C104 H10K 109.5 . . ?
C103 C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C103 C104 H10M 109.5 . . ?
H10K C104 H10M 109.5 . . ?
H10L C104 H10M 109.5 . . ?
C105 O2 C107 121.2(10) . . ?
O2 C105 C106 116.2(11) . . ?
O2 C105 H10N 108.2 . . ?
C106 C105 H10N 108.2 . . ?
O2 C105 H10O 108.2 . . ?
C106 C105 H10O 108.2 . . ?
H10N C105 H10O 107.4 . . ?
C105 C106 H10P 109.5 . . ?
C105 C106 H10Q 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
C105 C106 H10R 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
O2 C107 C108 116.7(10) . . ?
O2 C107 H10S 108.1 . . ?
C108 C107 H10S 108.1 . . ?
O2 C107 H10T 108.1 . . ?
C108 C107 H10T 108.1 . . ?
H10S C107 H10T 107.3 . . ?
C107 C108 H10U 109.5 . . ?
C107 C108 H10V 109.5 . . ?
H10U C108 H10V 109.5 . . ?
C107 C108 H10W 109.5 . . ?
H10U C108 H10W 109.5 . . ?
H10V C108 H10W 109.5 . . ?
C109 O3 C112 98.0(18) . . ?
C110 C109 O3 104.8(14) . . ?
C110 C109 H10X 110.8 . . ?
O3 C109 H10X 110.8 . . ?
C110 C109 H10Y 110.8 . . ?
O3 C109 H10Y 110.8 . . ?
H10X C109 H10Y 108.9 . . ?
C109 C110 C111 108.4(10) . . ?
C109 C110 H11A 110.0 . . ?
C111 C110 H11A 110.0 . . ?
C109 C110 H11B 110.0 . . ?
C111 C110 H11B 110.0 . . ?
H11A C110 H11B 108.4 . . ?
C112 C111 C110 103.8(9) . . ?
C112 C111 H11C 111.0 . . ?
C110 C111 H11C 111.0 . . ?
C112 C111 H11D 111.0 . . ?
C110 C111 H11D 111.0 . . ?
H11C C111 H11D 109.0 . . ?
C111 C112 O3 109.3(12) . . ?
C111 C112 H11E 109.8 . . ?
O3 C112 H11E 109.8 . . ?
C111 C112 H11F 109.8 . . ?
O3 C112 H11F 109.8 . . ?
H11E C112 H11F 108.3 . . ?
C113 O4 C115 117.2(19) . . ?
O4 C113 C114 122(2) . . ?
O4 C113 H11G 106.9 . . ?
C114 C113 H11G 106.9 . . ?
O4 C113 H11H 106.9 . . ?
C114 C113 H11H 106.9 . . ?
H11G C113 H11H 106.7 . . ?
C113 C114 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
C113 C114 H11K 109.5 . . ?
H11I C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
O4 C115 C116 136(2) . . ?
O4 C115 H11L 103.2 . . ?
C116 C115 H11L 103.2 . . ?
O4 C115 H11M 103.2 . . ?
C116 C115 H11M 103.2 . . ?
H11L C115 H11M 105.2 . . ?
C115 C116 H11N 109.5 . . ?
C115 C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
C115 C116 H11P 109.5 . . ?
H11N C116 H11P 109.5 . . ?
H11O C116 H11P 109.5 . . ?
C117 O5 C120 96.3(19) . . ?
C118 C117 O5 100.0(15) . . ?
C118 C117 H11Q 111.8 . . ?
O5 C117 H11Q 111.8 . . ?
C118 C117 H11R 111.8 . . ?
O5 C117 H11R 111.8 . . ?
H11Q C117 H11R 109.5 . . ?
C117 C118 C119 102.5(14) . . ?
C117 C118 H11S 111.3 . . ?
C119 C118 H11S 111.3 . . ?
C117 C118 H11T 111.3 . . ?
C119 C118 H11T 111.3 . . ?
H11S C118 H11T 109.2 . . ?
C120 C119 C118 102.3(12) . . ?
C120 C119 H11U 111.3 . . ?
C118 C119 H11U 111.3 . . ?
C120 C119 H11V 111.3 . . ?
C118 C119 H11V 111.3 . . ?
H11U C119 H11V 109.2 . . ?
C119 C120 O5 108.1(13) . . ?
C119 C120 H12A 110.1 . . ?
O5 C120 H12A 110.1 . . ?
C119 C120 H12B 110.1 . . ?
O5 C120 H12B 110.1 . . ?
H12A C120 H12B 108.4 . . ?
C121 O6 C124 100.2(19) . . ?
C122 C121 O6 105.7(15) . . ?
C122 C121 H12C 110.6 . . ?
O6 C121 H12C 110.6 . . ?
C122 C121 H12D 110.6 . . ?
O6 C121 H12D 110.6 . . ?
H12C C121 H12D 108.7 . . ?
C121 C122 C123 103.5(13) . . ?
C121 C122 H12E 111.1 . . ?
C123 C122 H12E 111.1 . . ?
C121 C122 H12F 111.1 . . ?
C123 C122 H12F 111.1 . . ?
H12E C122 H12F 109.0 . . ?
C124 C123 C122 100.9(13) . . ?
C124 C123 H12G 111.6 . . ?
C122 C123 H12G 111.6 . . ?
C124 C123 H12H 111.6 . . ?
C122 C123 H12H 111.6 . . ?
H12G C123 H12H 109.4 . . ?
C123 C124 O6 109.3(12) . . ?
C123 C124 H12I 109.8 . . ?
O6 C124 H12I 109.8 . . ?
C123 C124 H12J 109.8 . . ?
O6 C124 H12J 109.8 . . ?
H12I C124 H12J 108.3 . . ?
C127 O7 C125 127(2) . . ?
O7 C125 C126 111(2) . . ?
O7 C125 H12K 109.5 . . ?
C126 C125 H12K 109.5 . . ?
O7 C125 H12L 109.5 . . ?
C126 C125 H12L 109.5 . . ?
H12K C125 H12L 108.1 . . ?
C125 C126 H12M 109.5 . . ?
C125 C126 H12N 109.5 . . ?
H12M C126 H12N 109.5 . . ?
C125 C126 H12O 109.5 . . ?
H12M C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
O7 C127 C128 121(2) . . ?
O7 C127 H12P 107.0 . . ?
C128 C127 H12P 107.0 . . ?
O7 C127 H12Q 107.0 . . ?
C128 C127 H12Q 107.0 . . ?
H12P C127 H12Q 106.8 . . ?
C127 C128 H12R 109.5 . . ?
C127 C128 H12S 109.5 . . ?
H12R C128 H12S 109.5 . . ?
C127 C128 H12T 109.5 . . ?
H12R C128 H12T 109.5 . . ?
H12S C128 H12T 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 N3 2.031(3) . ?
Ru1 N5 2.036(3) . ?
Ru1 C1 2.052(3) . ?
Ru1 N1 2.153(3) . ?
Ru1 N7 2.155(3) . ?
Ru1 Ru2 2.4892(3) . ?
Ru2 N8 1.973(3) . ?
Ru2 N2 1.985(3) . ?
Ru2 C95 2.019(3) . ?
Ru2 N6 2.045(3) . ?
Ru2 N4 2.200(3) . ?
Ru3 N11 2.024(3) . ?
Ru3 N13 2.042(3) . ?
Ru3 C4 2.051(3) . ?
Ru3 N15 2.119(3) . ?
Ru3 N9 2.165(3) . ?
Ru3 Ru4 2.4829(3) . ?
Ru4 N10 1.969(3) . ?
Ru4 N16 1.982(3) . ?
Ru4 C96 2.013(3) . ?
Ru4 N12 2.073(3) . ?
Ru4 N14 2.169(3) . ?
N1 C11 1.368(4) . ?
N1 C7 1.374(4) . ?
N2 C11 1.362(4) . ?
N2 C12 1.444(4) . ?
N3 C18 1.359(5) . ?
N3 C22 1.372(4) . ?
N4 C22 1.357(4) . ?
N4 C23 1.427(4) . ?
N5 C29 1.360(4) . ?
N5 C33 1.378(4) . ?
N6 C33 1.358(4) . ?
N6 C34 1.446(4) . ?
N7 C44 1.362(4) . ?
N7 C40 1.367(4) . ?
N8 C44 1.362(4) . ?
N8 C45 1.425(4) . ?
N9 C51 1.355(4) . ?
N9 C55 1.361(4) . ?
N10 C55 1.355(4) . ?
N10 C56 1.431(5) . ?
N11 C62 1.363(4) . ?
N11 C66 1.380(4) . ?
N12 C66 1.345(4) . ?
N12 C67 1.430(4) . ?
N13 C73 1.357(4) . ?
N13 C77 1.375(4) . ?
N14 C77 1.354(4) . ?
N14 C78 1.430(4) . ?
N15 C88 1.365(4) . ?
N15 C84 1.369(4) . ?
N16 C88 1.357(4) . ?
N16 C89 1.425(4) . ?
N17 C95 1.140(4) . ?
N18 C96 1.143(4) . ?
C1 C6 1.393(5) . ?
C1 C2 1.399(4) . ?
C2 C3 1.389(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C5 C6 1.409(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.349(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.365(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.413(5) . ?
C10 H10 0.9500 . ?
C12 C13 1.376(5) . ?
C12 C17 1.383(5) . ?
C13 C14 1.394(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.364(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.363(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.418(5) . ?
C21 H21 0.9500 . ?
C23 C28 1.394(5) . ?
C23 C24 1.399(5) . ?
C24 C25 1.389(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.370(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.362(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.361(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.425(5) . ?
C32 H32 0.9500 . ?
C34 C35 1.382(5) . ?
C34 C39 1.391(5) . ?
C35 C36 1.394(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.376(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.391(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.367(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.370(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.417(5) . ?
C43 H43 0.9500 . ?
C45 C50 1.386(5) . ?
C45 C46 1.389(5) . ?
C46 C47 1.380(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.353(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.390(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.392(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.375(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.391(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.361(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.418(5) . ?
C54 H54 0.9500 . ?
C56 C57 1.380(6) . ?
C56 C61 1.387(6) . ?
C57 C58 1.408(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.355(11) . ?
C58 H58 0.9500 . ?
C59 C60 1.356(10) . ?
C59 H59 0.9500 . ?
C60 C61 1.390(7) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C63 1.363(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.406(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.360(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.430(5) . ?
C65 H65 0.9500 . ?
C67 C72 1.379(5) . ?
C67 C68 1.387(5) . ?
C68 C69 1.391(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.360(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.381(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.390(6) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.369(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.405(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.366(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.424(4) . ?
C76 H76 0.9500 . ?
C78 C79 1.388(5) . ?
C78 C83 1.402(5) . ?
C79 C80 1.389(5) . ?
C79 H79 0.9500 . ?
C80 C81 1.387(5) . ?
C80 H80 0.9500 . ?
C81 C82 1.380(5) . ?
C81 H81 0.9500 . ?
C82 C83 1.391(5) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 C85 1.359(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.390(6) . ?
C85 H85 0.9500 . ?
C86 C87 1.362(5) . ?
C86 H86 0.9500 . ?
C87 C88 1.426(5) . ?
C87 H87 0.9500 . ?
C89 C94 1.387(5) . ?
C89 C90 1.392(5) . ?
C90 C91 1.390(5) . ?
C90 H90 0.9500 . ?
C91 C92 1.378(6) . ?
C91 H91 0.9500 . ?
C92 C93 1.386(6) . ?
C92 H92 0.9500 . ?
C93 C94 1.385(5) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
O1 C97 1.412(17) . ?
O1 C99 1.436(17) . ?
C97 C98 1.495(19) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.548(18) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
O1B C101 1.432(10) . ?
O1B C103 1.481(11) . ?
C101 C102 1.521(13) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C103 C104 1.574(14) . ?
C103 H10I 0.9900 . ?
C103 H10J 0.9900 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
O2 C105 1.409(12) . ?
O2 C107 1.454(13) . ?
C105 C106 1.475(15) . ?
C105 H10N 0.9900 . ?
C105 H10O 0.9900 . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
C107 C108 1.491(13) . ?
C107 H10S 0.9900 . ?
C107 H10T 0.9900 . ?
C108 H10U 0.9800 . ?
C108 H10V 0.9800 . ?
C108 H10W 0.9800 . ?
O3 C109 1.435(17) . ?
O3 C112 1.468(17) . ?
C109 C110 1.365(19) . ?
C109 H10X 0.9900 . ?
C109 H10Y 0.9900 . ?
C110 C111 1.410(17) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.381(19) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
O4 C113 1.409(18) . ?
O4 C115 1.458(17) . ?
C113 C114 1.485(18) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C115 C116 1.499(18) . ?
C115 H11L 0.9900 . ?
C115 H11M 0.9900 . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C116 H11P 0.9800 . ?
O5 C117 1.434(19) . ?
O5 C120 1.485(19) . ?
C117 C118 1.37(2) . ?
C117 H11Q 0.9900 . ?
C117 H11R 0.9900 . ?
C118 C119 1.419(19) . ?
C118 H11S 0.9900 . ?
C118 H11T 0.9900 . ?
C119 C120 1.38(2) . ?
C119 H11U 0.9900 . ?
C119 H11V 0.9900 . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
O6 C121 1.425(19) . ?
O6 C124 1.474(18) . ?
C121 C122 1.37(2) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 C123 1.418(19) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C123 C124 1.39(2) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C124 H12I 0.9900 . ?
C124 H12J 0.9900 . ?
O7 C127 1.419(18) . ?
O7 C125 1.438(18) . ?
C125 C126 1.520(19) . ?
C125 H12K 0.9900 . ?
C125 H12L 0.9900 . ?
C126 H12M 0.9800 . ?
C126 H12N 0.9800 . ?
C126 H12O 0.9800 . ?
C127 C128 1.513(19) . ?
C127 H12P 0.9900 . ?
C127 H12Q 0.9900 . ?
C128 H12R 0.9800 . ?
C128 H12S 0.9800 . ?
C128 H12T 0.9800 . ?
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
C6 C1 C2 C3 0.0(5) . . . . ?
Ru1 C1 C2 C3 174.5(3) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C2 C3 C4 C5 -1.6(5) . . . . ?
C2 C3 C4 Ru3 173.7(2) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
Ru3 C4 C5 C6 -174.3(3) . . . . ?
C2 C1 C6 C5 -0.6(5) . . . . ?
Ru1 C1 C6 C5 -175.3(3) . . . . ?
C4 C5 C6 C1 0.1(5) . . . . ?
C11 N1 C7 C8 -4.4(6) . . . . ?
Ru1 N1 C7 C8 -168.0(3) . . . . ?
N1 C7 C8 C9 -0.3(7) . . . . ?
C7 C8 C9 C10 2.8(7) . . . . ?
C8 C9 C10 C11 -0.5(7) . . . . ?
C12 N2 C11 N1 167.7(3) . . . . ?
Ru2 N2 C11 N1 -8.9(4) . . . . ?
C12 N2 C11 C10 -12.8(5) . . . . ?
Ru2 N2 C11 C10 170.6(3) . . . . ?
C7 N1 C11 N2 -173.8(3) . . . . ?
Ru1 N1 C11 N2 -10.0(4) . . . . ?
C7 N1 C11 C10 6.6(5) . . . . ?
Ru1 N1 C11 C10 170.4(3) . . . . ?
C9 C10 C11 N2 176.0(4) . . . . ?
C9 C10 C11 N1 -4.5(6) . . . . ?
C11 N2 C12 C13 -75.9(4) . . . . ?
Ru2 N2 C12 C13 100.7(4) . . . . ?
C11 N2 C12 C17 100.6(4) . . . . ?
Ru2 N2 C12 C17 -82.9(4) . . . . ?
C17 C12 C13 C14 -2.0(6) . . . . ?
N2 C12 C13 C14 174.5(4) . . . . ?
C12 C13 C14 C15 0.1(7) . . . . ?
C13 C14 C15 C16 2.1(8) . . . . ?
C14 C15 C16 C17 -2.3(7) . . . . ?
C13 C12 C17 C16 1.8(6) . . . . ?
N2 C12 C17 C16 -174.6(3) . . . . ?
C15 C16 C17 C12 0.3(6) . . . . ?
C22 N3 C18 C19 5.0(6) . . . . ?
Ru1 N3 C18 C19 178.2(3) . . . . ?
N3 C18 C19 C20 -0.7(6) . . . . ?
C18 C19 C20 C21 -0.7(7) . . . . ?
C19 C20 C21 C22 -2.1(6) . . . . ?
C23 N4 C22 N3 149.4(3) . . . . ?
Ru2 N4 C22 N3 -25.6(4) . . . . ?
C23 N4 C22 C21 -33.5(5) . . . . ?
Ru2 N4 C22 C21 151.5(3) . . . . ?
C18 N3 C22 N4 169.7(3) . . . . ?
Ru1 N3 C22 N4 -4.5(4) . . . . ?
C18 N3 C22 C21 -7.6(5) . . . . ?
Ru1 N3 C22 C21 178.3(3) . . . . ?
C20 C21 C22 N4 -170.8(4) . . . . ?
C20 C21 C22 N3 6.2(6) . . . . ?
C22 N4 C23 C28 119.1(4) . . . . ?
Ru2 N4 C23 C28 -65.7(4) . . . . ?
C22 N4 C23 C24 -61.3(4) . . . . ?
Ru2 N4 C23 C24 113.9(3) . . . . ?
C28 C23 C24 C25 1.2(6) . . . . ?
N4 C23 C24 C25 -178.4(3) . . . . ?
C23 C24 C25 C26 0.8(6) . . . . ?
C24 C25 C26 C27 -1.5(7) . . . . ?
C25 C26 C27 C28 0.0(7) . . . . ?
C26 C27 C28 C23 2.1(7) . . . . ?
C24 C23 C28 C27 -2.6(6) . . . . ?
N4 C23 C28 C27 176.9(4) . . . . ?
C33 N5 C29 C30 2.6(5) . . . . ?
Ru1 N5 C29 C30 -174.5(3) . . . . ?
N5 C29 C30 C31 0.8(6) . . . . ?
C29 C30 C31 C32 -1.6(6) . . . . ?
C30 C31 C32 C33 -0.8(6) . . . . ?
C34 N6 C33 N5 178.4(3) . . . . ?
Ru2 N6 C33 N5 -11.4(4) . . . . ?
C34 N6 C33 C32 -2.8(4) . . . . ?
Ru2 N6 C33 C32 167.4(2) . . . . ?
C29 N5 C33 N6 173.9(3) . . . . ?
Ru1 N5 C33 N6 -8.9(4) . . . . ?
C29 N5 C33 C32 -4.9(4) . . . . ?
Ru1 N5 C33 C32 172.3(2) . . . . ?
C31 C32 C33 N6 -174.6(3) . . . . ?
C31 C32 C33 N5 4.2(5) . . . . ?
C33 N6 C34 C35 -107.1(3) . . . . ?
Ru2 N6 C34 C35 82.2(3) . . . . ?
C33 N6 C34 C39 73.7(4) . . . . ?
Ru2 N6 C34 C39 -97.0(3) . . . . ?
C39 C34 C35 C36 -1.2(5) . . . . ?
N6 C34 C35 C36 179.6(3) . . . . ?
C34 C35 C36 C37 0.4(6) . . . . ?
C35 C36 C37 C38 0.3(6) . . . . ?
C36 C37 C38 C39 -0.2(6) . . . . ?
C35 C34 C39 C38 1.3(5) . . . . ?
N6 C34 C39 C38 -179.5(3) . . . . ?
C37 C38 C39 C34 -0.6(6) . . . . ?
C44 N7 C40 C41 6.7(5) . . . . ?
Ru1 N7 C40 C41 -169.2(3) . . . . ?
N7 C40 C41 C42 2.2(6) . . . . ?
C40 C41 C42 C43 -6.0(6) . . . . ?
C41 C42 C43 C44 1.1(6) . . . . ?
C45 N8 C44 N7 163.5(3) . . . . ?
Ru2 N8 C44 N7 -12.1(4) . . . . ?
C45 N8 C44 C43 -21.1(5) . . . . ?
Ru2 N8 C44 C43 163.3(3) . . . . ?
C40 N7 C44 N8 163.7(3) . . . . ?
Ru1 N7 C44 N8 -20.5(4) . . . . ?
C40 N7 C44 C43 -11.7(4) . . . . ?
Ru1 N7 C44 C43 164.0(2) . . . . ?
C42 C43 C44 N8 -167.1(3) . . . . ?
C42 C43 C44 N7 8.2(5) . . . . ?
C44 N8 C45 C50 110.8(4) . . . . ?
Ru2 N8 C45 C50 -74.2(4) . . . . ?
C44 N8 C45 C46 -69.0(4) . . . . ?
Ru2 N8 C45 C46 105.9(3) . . . . ?
C50 C45 C46 C47 -1.6(6) . . . . ?
N8 C45 C46 C47 178.2(3) . . . . ?
C45 C46 C47 C48 -0.4(6) . . . . ?
C46 C47 C48 C49 1.5(8) . . . . ?
C47 C48 C49 C50 -0.5(8) . . . . ?
C46 C45 C50 C49 2.5(6) . . . . ?
N8 C45 C50 C49 -177.3(4) . . . . ?
C48 C49 C50 C45 -1.5(8) . . . . ?
C55 N9 C51 C52 5.1(5) . . . . ?
Ru3 N9 C51 C52 -171.9(3) . . . . ?
N9 C51 C52 C53 4.0(6) . . . . ?
C51 C52 C53 C54 -6.5(6) . . . . ?
C52 C53 C54 C55 0.1(6) . . . . ?
C56 N10 C55 N9 163.0(3) . . . . ?
Ru4 N10 C55 N9 -13.1(4) . . . . ?
C56 N10 C55 C54 -22.4(5) . . . . ?
Ru4 N10 C55 C54 161.5(3) . . . . ?
C51 N9 C55 N10 163.1(3) . . . . ?
Ru3 N9 C55 N10 -20.1(4) . . . . ?
C51 N9 C55 C54 -11.6(5) . . . . ?
Ru3 N9 C55 C54 165.2(3) . . . . ?
C53 C54 C55 N10 -165.1(3) . . . . ?
C53 C54 C55 N9 9.2(5) . . . . ?
C55 N10 C56 C57 108.7(4) . . . . ?
Ru4 N10 C56 C57 -75.7(4) . . . . ?
C55 N10 C56 C61 -73.1(4) . . . . ?
Ru4 N10 C56 C61 102.4(4) . . . . ?
C61 C56 C57 C58 0.5(6) . . . . ?
N10 C56 C57 C58 178.6(4) . . . . ?
C56 C57 C58 C59 -0.4(8) . . . . ?
C57 C58 C59 C60 -0.1(9) . . . . ?
C58 C59 C60 C61 0.5(9) . . . . ?
C57 C56 C61 C60 -0.1(6) . . . . ?
N10 C56 C61 C60 -178.3(4) . . . . ?
C59 C60 C61 C56 -0.4(8) . . . . ?
C66 N11 C62 C63 6.4(5) . . . . ?
Ru3 N11 C62 C63 -176.8(3) . . . . ?
N11 C62 C63 C64 1.1(6) . . . . ?
C62 C63 C64 C65 -4.3(6) . . . . ?
C63 C64 C65 C66 0.1(6) . . . . ?
C67 N12 C66 N11 173.8(3) . . . . ?
Ru4 N12 C66 N11 -13.7(4) . . . . ?
C67 N12 C66 C65 -8.9(5) . . . . ?
Ru4 N12 C66 C65 163.6(3) . . . . ?
C62 N11 C66 N12 167.2(3) . . . . ?
Ru3 N11 C66 N12 -9.8(4) . . . . ?
C62 N11 C66 C65 -10.3(4) . . . . ?
Ru3 N11 C66 C65 172.8(2) . . . . ?
C64 C65 C66 N12 -170.1(3) . . . . ?
C64 C65 C66 N11 7.3(5) . . . . ?
C66 N12 C67 C72 -88.2(4) . . . . ?
Ru4 N12 C67 C72 99.2(4) . . . . ?
C66 N12 C67 C68 88.3(4) . . . . ?
Ru4 N12 C67 C68 -84.4(4) . . . . ?
C72 C67 C68 C69 1.2(6) . . . . ?
N12 C67 C68 C69 -175.2(3) . . . . ?
C67 C68 C69 C70 -1.1(6) . . . . ?
C68 C69 C70 C71 0.6(8) . . . . ?
C69 C70 C71 C72 -0.3(9) . . . . ?
C68 C67 C72 C71 -0.9(7) . . . . ?
N12 C67 C72 C71 175.6(5) . . . . ?
C70 C71 C72 C67 0.5(9) . . . . ?
C77 N13 C73 C74 2.0(5) . . . . ?
Ru3 N13 C73 C74 177.7(3) . . . . ?
N13 C73 C74 C75 0.4(5) . . . . ?
C73 C74 C75 C76 -1.0(5) . . . . ?
C74 C75 C76 C77 -0.7(5) . . . . ?
C78 N14 C77 N13 153.3(3) . . . . ?
Ru4 N14 C77 N13 -26.1(4) . . . . ?
C78 N14 C77 C76 -29.6(4) . . . . ?
Ru4 N14 C77 C76 151.0(2) . . . . ?
C73 N13 C77 N14 173.6(3) . . . . ?
Ru3 N13 C77 N14 -2.6(4) . . . . ?
C73 N13 C77 C76 -3.6(4) . . . . ?
Ru3 N13 C77 C76 -179.9(2) . . . . ?
C75 C76 C77 N14 -174.1(3) . . . . ?
C75 C76 C77 N13 3.0(5) . . . . ?
C77 N14 C78 C79 112.2(3) . . . . ?
Ru4 N14 C78 C79 -68.4(4) . . . . ?
C77 N14 C78 C83 -67.3(4) . . . . ?
Ru4 N14 C78 C83 112.2(3) . . . . ?
C83 C78 C79 C80 -0.8(5) . . . . ?
N14 C78 C79 C80 179.8(3) . . . . ?
C78 C79 C80 C81 1.2(5) . . . . ?
C79 C80 C81 C82 -0.7(6) . . . . ?
C80 C81 C82 C83 -0.1(6) . . . . ?
C81 C82 C83 C78 0.5(6) . . . . ?
C79 C78 C83 C82 0.0(5) . . . . ?
N14 C78 C83 C82 179.5(3) . . . . ?
C88 N15 C84 C85 -4.5(5) . . . . ?
Ru3 N15 C84 C85 -167.0(3) . . . . ?
N15 C84 C85 C86 -0.6(6) . . . . ?
C84 C85 C86 C87 2.3(6) . . . . ?
C85 C86 C87 C88 1.3(6) . . . . ?
C89 N16 C88 N15 163.6(3) . . . . ?
Ru4 N16 C88 N15 -8.6(4) . . . . ?
C89 N16 C88 C87 -14.6(4) . . . . ?
Ru4 N16 C88 C87 173.2(2) . . . . ?
C84 N15 C88 N16 -170.1(3) . . . . ?
Ru3 N15 C88 N16 -8.1(4) . . . . ?
C84 N15 C88 C87 8.0(5) . . . . ?
Ru3 N15 C88 C87 170.1(2) . . . . ?
C86 C87 C88 N16 171.4(3) . . . . ?
C86 C87 C88 N15 -6.8(5) . . . . ?
C88 N16 C89 C94 -78.1(4) . . . . ?
Ru4 N16 C89 C94 94.0(3) . . . . ?
C88 N16 C89 C90 98.9(4) . . . . ?
Ru4 N16 C89 C90 -89.0(3) . . . . ?
C94 C89 C90 C91 2.6(5) . . . . ?
N16 C89 C90 C91 -174.4(3) . . . . ?
C89 C90 C91 C92 -1.2(6) . . . . ?
C90 C91 C92 C93 -0.7(7) . . . . ?
C91 C92 C93 C94 1.4(6) . . . . ?
C92 C93 C94 C89 0.0(6) . . . . ?
C90 C89 C94 C93 -2.0(5) . . . . ?
N16 C89 C94 C93 175.1(3) . . . . ?
C99 O1 C97 C98 -135(5) . . . . ?
C97 O1 C99 C100 144(4) . . . . ?
C103 O1B C101 C102 173.9(10) . . . . ?
C101 O1B C103 C104 173.4(9) . . . . ?
C107 O2 C105 C106 -178.0(12) . . . . ?
C105 O2 C107 C108 -179.8(11) . . . . ?
C112 O3 C109 C110 -39(3) . . . . ?
O3 C109 C110 C111 35(4) . . . . ?
C109 C110 C111 C112 -14(3) . . . . ?
C110 C111 C112 O3 -12(3) . . . . ?
C109 O3 C112 C111 31(3) . . . . ?
C115 O4 C113 C114 164(3) . . . . ?
C113 O4 C115 C116 -140(5) . . . . ?
C120 O5 C117 C118 49(3) . . . . ?
O5 C117 C118 C119 -55(3) . . . . ?
C117 C118 C119 C120 36(4) . . . . ?
C118 C119 C120 O5 -3(5) . . . . ?
C117 O5 C120 C119 -28(4) . . . . ?
C124 O6 C121 C122 28(4) . . . . ?
O6 C121 C122 C123 -45(3) . . . . ?
C121 C122 C123 C124 43(3) . . . . ?
C122 C123 C124 O6 -25(4) . . . . ?
C121 O6 C124 C123 -1(4) . . . . ?
C127 O7 C125 C126 -177(4) . . . . ?
C125 O7 C127 C128 -158(4) . . . . ?
