#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/53/7005322.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_7005322
loop_
_publ_author_name
'Adams, Christopher J.'
'Charmant, Jonathan P. H.'
'Connelly, Neil G.'
'Gill, Martin'
'Kantacha, Anob'
'Onganusorn, Sriwipha'
'Orpen, A. Guy'
_publ_section_title
;
 Homobinuclear cyanide-bridged linkage isomers containing the
 redox-active unit [(micro-XY)Ru(CO)2L(o-O2C6Cl4)] (XY=CN or NC).
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2283
_journal_page_last               2294
_journal_paper_doi               10.1039/b700648a
_journal_year                    2007
_chemical_formula_sum            'C35.5 H36 Cl5 N2 O4 P Ru'
_chemical_formula_weight         863.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.5420(10)
_cell_angle_beta                 110.3130(10)
_cell_angle_gamma                94.3990(10)
_cell_formula_units_Z            4
_cell_length_a                   13.9435(6)
_cell_length_b                   15.6637(7)
_cell_length_c                   18.5668(8)
_cell_measurement_reflns_used    7914
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.3
_cell_volume                     3758.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40476
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.18
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     968
_refine_ls_number_reflns         17132
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0341P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                10166
_reflns_number_total             17132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700648a.txt
_cod_data_source_block           '[NEt4][1].0.5CH2Cl2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C35.5 H36 Cl5 N2 O4 P1 Ru1'
_cod_database_code               7005322
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1477(3) 0.6645(2) 0.2081(2) 0.0298(8) Uani 1 1 d . . .
C2 C 0.0952(3) 0.7199(2) 0.2408(2) 0.0422(10) Uani 1 1 d . . .
H2A H 0.1281 0.7750 0.2676 0.051 Uiso 1 1 calc R . .
C3 C -0.0062(3) 0.6935(3) 0.2338(3) 0.0578(13) Uani 1 1 d . . .
H3A H -0.0424 0.7309 0.2555 0.069 Uiso 1 1 calc R . .
C4 C -0.0535(3) 0.6132(3) 0.1953(3) 0.0619(14) Uani 1 1 d . . .
H4A H -0.1222 0.5954 0.1909 0.074 Uiso 1 1 calc R . .
C5 C -0.0021(3) 0.5588(3) 0.1632(2) 0.0508(11) Uani 1 1 d . . .
H5A H -0.0355 0.5038 0.1362 0.061 Uiso 1 1 calc R . .
C6 C 0.0982(3) 0.5842(2) 0.1703(2) 0.0386(9) Uani 1 1 d . . .
H6A H 0.1338 0.5458 0.1489 0.046 Uiso 1 1 calc R . .
C7 C 0.3557(3) 0.6720(2) 0.31516(19) 0.0296(8) Uani 1 1 d . . .
C8 C 0.3101(3) 0.6269(2) 0.3581(2) 0.0367(9) Uani 1 1 d . . .
H8A H 0.2376 0.6118 0.3393 0.044 Uiso 1 1 calc R . .
C9 C 0.3713(3) 0.6039(2) 0.4288(2) 0.0458(11) Uani 1 1 d . . .
H9A H 0.3400 0.5737 0.4585 0.055 Uiso 1 1 calc R . .
C10 C 0.4763(4) 0.6244(2) 0.4562(2) 0.0502(12) Uani 1 1 d . . .
H10A H 0.5176 0.6076 0.5040 0.060 Uiso 1 1 calc R . .
C11 C 0.5211(3) 0.6695(2) 0.4137(2) 0.0467(11) Uani 1 1 d . . .
H11A H 0.5937 0.6835 0.4324 0.056 Uiso 1 1 calc R . .
C12 C 0.4620(3) 0.6948(2) 0.3443(2) 0.0370(9) Uani 1 1 d . . .
H12A H 0.4937 0.7277 0.3165 0.044 Uiso 1 1 calc R . .
C13 C 0.3092(3) 0.6207(2) 0.15248(19) 0.0271(8) Uani 1 1 d . . .
C14 C 0.3815(3) 0.5637(2) 0.1768(2) 0.0422(10) Uani 1 1 d . . .
H14A H 0.4166 0.5618 0.2304 0.051 Uiso 1 1 calc R . .
C15 C 0.4021(3) 0.5091(3) 0.1214(2) 0.0553(12) Uani 1 1 d . . .
H15A H 0.4518 0.4701 0.1379 0.066 Uiso 1 1 calc R . .
C16 C 0.3526(3) 0.5105(2) 0.0442(2) 0.0471(11) Uani 1 1 d . . .
H16A H 0.3690 0.4737 0.0075 0.057 Uiso 1 1 calc R . .
C17 C 0.2788(3) 0.5650(2) 0.0196(2) 0.0374(10) Uani 1 1 d . . .
H17A H 0.2422 0.5644 -0.0342 0.045 Uiso 1 1 calc R . .
C18 C 0.2580(3) 0.6206(2) 0.0729(2) 0.0317(9) Uani 1 1 d . . .
H18A H 0.2082 0.6594 0.0555 0.038 Uiso 1 1 calc R . .
C19 C 0.4874(3) 0.79541(19) 0.16504(19) 0.0250(8) Uani 1 1 d . . .
C20 C 0.5809(3) 0.76751(19) 0.16894(19) 0.0262(8) Uani 1 1 d . . .
C21 C 0.5989(3) 0.7346(2) 0.1020(2) 0.0282(8) Uani 1 1 d . . .
C22 C 0.5220(3) 0.73223(19) 0.03036(19) 0.0267(8) Uani 1 1 d . . .
C23 C 0.4273(3) 0.75933(19) 0.02546(18) 0.0247(8) Uani 1 1 d . . .
C24 C 0.4061(3) 0.78840(19) 0.09096(19) 0.0241(8) Uani 1 1 d . . .
C25 C 0.3532(3) 0.9707(2) 0.1776(2) 0.0304(8) Uani 1 1 d . . .
C26 C 0.1760(3) 0.8647(2) 0.16071(19) 0.0289(8) Uani 1 1 d . . .
C27 C 0.3300(3) 0.8856(2) 0.3000(2) 0.0327(9) Uani 1 1 d . . .
C13' C 0.8721(3) 0.6912(2) 0.82269(19) 0.0292(8) Uani 1 1 d . . .
C18' C 0.9767(3) 0.7195(2) 0.8577(2) 0.0370(9) Uani 1 1 d . . .
H18B H 1.0110 0.7515 0.8310 0.044 Uiso 1 1 calc R . .
C17' C 1.0309(3) 0.7011(2) 0.9309(2) 0.0480(11) Uani 1 1 d . . .
H17B H 1.1026 0.7198 0.9539 0.058 Uiso 1 1 calc R . .
C16' C 0.9821(3) 0.6559(2) 0.9714(2) 0.0489(11) Uani 1 1 d . . .
H16B H 1.0198 0.6449 1.0223 0.059 Uiso 1 1 calc R . .
C15' C 0.8796(3) 0.6273(2) 0.9377(2) 0.0425(10) Uani 1 1 d . . .
H15B H 0.8462 0.5957 0.9653 0.051 Uiso 1 1 calc R . .
C14' C 0.8233(3) 0.6439(2) 0.8633(2) 0.0340(9) Uani 1 1 d . . .
H14B H 0.7522 0.6232 0.8401 0.041 Uiso 1 1 calc R . .
C7' C 0.6676(3) 0.6888(2) 0.7166(2) 0.0311(8) Uani 1 1 d . . .
C12' C 0.6233(3) 0.7444(2) 0.7562(2) 0.0375(9) Uani 1 1 d . . .
H12B H 0.6614 0.7975 0.7843 0.045 Uiso 1 1 calc R . .
C11' C 0.5244(3) 0.7230(3) 0.7550(3) 0.0521(12) Uani 1 1 d . . .
H11B H 0.4950 0.7613 0.7821 0.063 Uiso 1 1 calc R . .
C10' C 0.4690(3) 0.6461(3) 0.7143(3) 0.0547(12) Uani 1 1 d . . .
H10B H 0.4014 0.6314 0.7139 0.066 Uiso 1 1 calc R . .
C9' C 0.5102(3) 0.5902(3) 0.6741(2) 0.0505(11) Uani 1 1 d . . .
H9'A H 0.4707 0.5380 0.6452 0.061 Uiso 1 1 calc R . .
C8' C 0.6097(3) 0.6107(2) 0.6760(2) 0.0368(9) Uani 1 1 d . . .
H8'A H 0.6389 0.5715 0.6495 0.044 Uiso 1 1 calc R . .
C1' C 0.8259(3) 0.6374(2) 0.6593(2) 0.0300(8) Uani 1 1 d . . .
C6' C 0.7723(3) 0.6350(2) 0.5801(2) 0.0379(10) Uani 1 1 d . . .
H6'A H 0.7209 0.6725 0.5626 0.046 Uiso 1 1 calc R . .
C5' C 0.7932(3) 0.5788(2) 0.5266(2) 0.0463(11) Uani 1 1 d . . .
H5'A H 0.7562 0.5773 0.4728 0.056 Uiso 1 1 calc R . .
C4' C 0.8683(4) 0.5249(3) 0.5523(3) 0.0575(13) Uani 1 1 d . . .
H4'A H 0.8833 0.4866 0.5158 0.069 Uiso 1 1 calc R . .
C3' C 0.9212(4) 0.5262(3) 0.6296(3) 0.0620(14) Uani 1 1 d . . .
H3'A H 0.9727 0.4887 0.6466 0.074 Uiso 1 1 calc R . .
C2' C 0.9002(3) 0.5818(2) 0.6836(2) 0.0421(10) Uani 1 1 d . . .
H2'A H 0.9368 0.5818 0.7374 0.051 Uiso 1 1 calc R . .
C24' C 0.9249(3) 0.80081(19) 0.59444(19) 0.0251(8) Uani 1 1 d . . .
C23' C 0.9394(3) 0.7700(2) 0.52663(19) 0.0277(8) Uani 1 1 d . . .
C22' C 1.0289(3) 0.7352(2) 0.52746(19) 0.0295(8) Uani 1 1 d . . .
C21' C 1.1061(3) 0.7309(2) 0.5978(2) 0.0308(9) Uani 1 1 d . . .
C20' C 1.0954(3) 0.7657(2) 0.66715(18) 0.0269(8) Uani 1 1 d . . .
C19' C 1.0071(3) 0.80103(19) 0.66606(19) 0.0255(8) Uani 1 1 d . . .
C25' C 0.8903(3) 0.9884(2) 0.6953(2) 0.0368(9) Uani 1 1 d . . .
C27' C 0.8604(3) 0.9004(2) 0.8107(2) 0.0316(9) Uani 1 1 d . . .
C26' C 0.7075(3) 0.8864(2) 0.6730(2) 0.0361(9) Uani 1 1 d . . .
C63 C 0.3020(3) -0.0203(2) 0.9133(2) 0.0401(10) Uani 1 1 d . . .
H63A H 0.2775 -0.0692 0.8708 0.048 Uiso 1 1 calc R . .
H63B H 0.3204 -0.0451 0.9627 0.048 Uiso 1 1 calc R . .
C64 C 0.3985(3) 0.0274(2) 0.9098(3) 0.0560(12) Uani 1 1 d . . .
H64A H 0.4506 -0.0124 0.9145 0.084 Uiso 1 1 calc R . .
H64B H 0.4251 0.0750 0.9525 0.084 Uiso 1 1 calc R . .
H64C H 0.3822 0.0504 0.8603 0.084 Uiso 1 1 calc R . .
C65 C 0.1211(3) -0.0280(2) 0.9040(2) 0.0378(9) Uani 1 1 d . . .
H65A H 0.0616 0.0055 0.8951 0.045 Uiso 1 1 calc R . .
H65B H 0.1041 -0.0733 0.8590 0.045 Uiso 1 1 calc R . .
C66 C 0.1357(3) -0.0710(2) 0.9755(2) 0.0396(10) Uani 1 1 d . . .
H66A H 0.0728 -0.1087 0.9685 0.059 Uiso 1 1 calc R . .
H66B H 0.1501 -0.0268 1.0203 0.059 Uiso 1 1 calc R . .
H66C H 0.1936 -0.1054 0.9844 0.059 Uiso 1 1 calc R . .
C67 C 0.2472(3) 0.1026(2) 0.9764(2) 0.0387(10) Uani 1 1 d . . .
H67A H 0.2731 0.0752 1.0243 0.046 Uiso 1 1 calc R . .
H67B H 0.3053 0.1415 0.9741 0.046 Uiso 1 1 calc R . .
C68 C 0.1644(3) 0.1566(2) 0.9821(2) 0.0433(10) Uani 1 1 d . . .
H68A H 0.1927 0.1996 1.0284 0.065 Uiso 1 1 calc R . .
H68B H 0.1070 0.1192 0.9857 0.065 Uiso 1 1 calc R . .
H68C H 0.1397 0.1860 0.9360 0.065 Uiso 1 1 calc R . .
C69 C 0.1830(3) 0.0759(2) 0.8331(2) 0.0394(10) Uani 1 1 d . . .
H69A H 0.1184 0.1014 0.8276 0.047 Uiso 1 1 calc R . .
H69B H 0.2370 0.1238 0.8394 0.047 Uiso 1 1 calc R . .
C70 C 0.1668(3) 0.0173(2) 0.7592(2) 0.0511(11) Uani 1 1 d . . .
H70A H 0.1469 0.0506 0.7153 0.077 Uiso 1 1 calc R . .
H70B H 0.1122 -0.0297 0.7515 0.077 Uiso 1 1 calc R . .
H70C H 0.2309 -0.0068 0.7630 0.077 Uiso 1 1 calc R . .
Cl1 Cl 0.67795(7) 0.77548(6) 0.25958(5) 0.0372(2) Uani 1 1 d . . .
Cl2 Cl 0.71434(7) 0.69528(6) 0.10964(5) 0.0372(2) Uani 1 1 d . . .
Cl3 Cl 0.54422(8) 0.69816(6) -0.05353(5) 0.0420(2) Uani 1 1 d . . .
Cl4 Cl 0.32859(7) 0.75425(5) -0.06353(5) 0.0346(2) Uani 1 1 d . . .
Cl4' Cl 0.83950(8) 0.77055(6) 0.43934(5) 0.0451(3) Uani 1 1 d . . .
Cl3' Cl 1.04362(8) 0.69729(6) 0.44145(5) 0.0476(3) Uani 1 1 d . . .
Cl2' Cl 1.21417(7) 0.68130(6) 0.60081(6) 0.0439(3) Uani 1 1 d . . .
Cl1' Cl 1.19106(7) 0.76191(6) 0.75539(5) 0.0451(3) Uani 1 1 d . . .
N1 N 0.3727(3) 1.0383(2) 0.16325(19) 0.0463(9) Uani 1 1 d . . .
N1' N 0.9119(3) 1.0596(2) 0.6901(2) 0.0569(10) Uani 1 1 d . . .
N4 N 0.2142(2) 0.03231(17) 0.90727(16) 0.0329(7) Uani 1 1 d . . .
O1 O 0.46969(17) 0.82683(13) 0.22783(12) 0.0278(5) Uani 1 1 d . . .
O2 O 0.31527(17) 0.80843(13) 0.08844(12) 0.0279(6) Uani 1 1 d . . .
O3 O 0.0911(2) 0.87505(16) 0.13352(15) 0.0411(7) Uani 1 1 d . . .
O4 O 0.3449(2) 0.90821(17) 0.36408(15) 0.0502(8) Uani 1 1 d . . .
O2' O 0.83759(17) 0.82682(14) 0.59538(12) 0.0300(6) Uani 1 1 d . . .
O1' O 0.99423(17) 0.83298(13) 0.73102(12) 0.0277(5) Uani 1 1 d . . .
O4' O 0.8731(2) 0.92313(15) 0.87384(15) 0.0432(7) Uani 1 1 d . . .
O3' O 0.6235(2) 0.89906(17) 0.64815(17) 0.0539(8) Uani 1 1 d . . .
P1 P 0.28086(7) 0.69938(5) 0.21922(5) 0.0258(2) Uani 1 1 d . . .
P1' P 0.80048(7) 0.71714(5) 0.72597(5) 0.0267(2) Uani 1 1 d . . .
Ru1 Ru 0.31545(2) 0.847775(16) 0.198552(16) 0.02517(8) Uani 1 1 d . . .
Ru1' Ru 0.84409(2) 0.863849(17) 0.707785(16) 0.02829(8) Uani 1 1 d . . .
N3 N 0.6874(2) 0.04317(19) 0.42956(17) 0.0346(7) Uani 1 1 d . . .
C79 C 0.7038(5) 0.0883(4) 0.3652(4) 0.0269(16) Uani 0.50 1 d P A 1
H79A H 0.7622 0.0658 0.3539 0.032 Uiso 0.50 1 calc PR A 1
H79B H 0.7234 0.1507 0.3840 0.032 Uiso 0.50 1 calc PR A 1
C80 C 0.606(3) 0.077(3) 0.286(2) 0.064(6) Uani 0.50 1 d P A 1
H80A H 0.6227 0.1072 0.2477 0.095 Uiso 0.50 1 calc PR A 1
H80B H 0.5478 0.1007 0.2961 0.095 Uiso 0.50 1 calc PR A 1
H80C H 0.5862 0.0152 0.2662 0.095 Uiso 0.50 1 calc PR A 1
C81 C 0.6423(8) -0.0196(6) 0.4729(6) 0.074(3) Uani 0.50 1 d P A 1
H81A H 0.6916 -0.0148 0.5268 0.089 Uiso 0.50 1 calc PR A 1
H81D H 0.5780 0.0010 0.4753 0.089 Uiso 0.50 1 calc PR A 1
C82 C 0.6198(14) -0.1088(12) 0.4425(7) 0.059(5) Uani 0.50 1 d P A 1
H82A H 0.5925 -0.1406 0.4755 0.089 Uiso 0.50 1 calc PR A 1
H82B H 0.6828 -0.1314 0.4411 0.089 Uiso 0.50 1 calc PR A 1
H82C H 0.5684 -0.1157 0.3899 0.089 Uiso 0.50 1 calc PR A 1
C83 C 0.7205(9) 0.1251(6) 0.4723(6) 0.079(3) Uani 0.50 1 d P A 1
H83A H 0.7631 0.1588 0.4494 0.095 Uiso 0.50 1 calc PR A 1
H83B H 0.7644 0.1192 0.5260 0.095 Uiso 0.50 1 calc PR A 1
C84 C 0.620(2) 0.1802(9) 0.4743(15) 0.052(6) Uani 0.50 1 d P A 1
H84A H 0.6470 0.2374 0.5043 0.078 Uiso 0.50 1 calc PR A 1
H84B H 0.5792 0.1481 0.4986 0.078 Uiso 0.50 1 calc PR A 1
H84C H 0.5768 0.1866 0.4213 0.078 Uiso 0.50 1 calc PR A 1
C85 C 0.7868(5) 0.0692(5) 0.5029(4) 0.0329(18) Uani 0.50 1 d P A 1
H85A H 0.7971 0.1329 0.5151 0.039 Uiso 0.50 1 calc PR A 1
H85B H 0.7755 0.0451 0.5471 0.039 Uiso 0.50 1 calc PR A 1
C86 C 0.8802(15) 0.0410(7) 0.4964(12) 0.059(4) Uani 0.50 1 d P A 1
H86A H 0.9382 0.0612 0.5447 0.088 Uiso 0.50 1 calc PR A 1
H86B H 0.8931 0.0650 0.4534 0.088 Uiso 0.50 1 calc PR A 1
H86C H 0.8726 -0.0222 0.4869 0.088 Uiso 0.50 1 calc PR A 1
C79' C 0.6062(9) 0.0381(7) 0.3485(6) 0.098(4) Uani 0.50 1 d P A 2
H79C H 0.5956 -0.0218 0.3223 0.117 Uiso 0.50 1 calc PR A 2
H79D H 0.5403 0.0510 0.3536 0.117 Uiso 0.50 1 calc PR A 2
C80' C 0.630(3) 0.094(3) 0.302(2) 0.064(6) Uani 0.50 1 d P A 2
H80D H 0.5753 0.0858 0.2509 0.095 Uiso 0.50 1 calc PR A 2
H80E H 0.6953 0.0813 0.2958 0.095 Uiso 0.50 1 calc PR A 2
H80F H 0.6380 0.1536 0.3260 0.095 Uiso 0.50 1 calc PR A 2
C81' C 0.6642(5) -0.0506(4) 0.4082(4) 0.0256(16) Uani 0.50 1 d P A 2
H81B H 0.7208 -0.0723 0.3937 0.031 Uiso 0.50 1 calc PR A 2
H81C H 0.6005 -0.0629 0.3616 0.031 Uiso 0.50 1 calc PR A 2
C82' C 0.6494(12) -0.1025(11) 0.4727(8) 0.055(5) Uani 0.50 1 d P A 2
H82D H 0.6341 -0.1643 0.4532 0.082 Uiso 0.50 1 calc PR A 2
H82E H 0.5922 -0.0830 0.4866 0.082 Uiso 0.50 1 calc PR A 2
H82F H 0.7127 -0.0926 0.5186 0.082 Uiso 0.50 1 calc PR A 2
C83' C 0.5995(5) 0.0802(4) 0.4508(4) 0.0216(15) Uani 0.50 1 d P A 2
H83C H 0.5330 0.0579 0.4092 0.026 Uiso 0.50 1 calc PR A 2
H83D H 0.5985 0.0591 0.4991 0.026 Uiso 0.50 1 calc PR A 2
C84' C 0.609(2) 0.1739(13) 0.4615(17) 0.084(8) Uani 0.50 1 d P A 2
H84D H 0.5513 0.1929 0.4753 0.126 Uiso 0.50 1 calc PR A 2
H84E H 0.6072 0.1954 0.4134 0.126 Uiso 0.50 1 calc PR A 2
H84F H 0.6739 0.1966 0.5032 0.126 Uiso 0.50 1 calc PR A 2
C85' C 0.7790(7) 0.0026(6) 0.4168(5) 0.064(3) Uani 0.50 1 d P A 2
H85C H 0.7544 -0.0570 0.3900 0.077 Uiso 0.50 1 calc PR A 2
H85D H 0.8024 0.0360 0.3821 0.077 Uiso 0.50 1 calc PR A 2
C86' C 0.8717(13) -0.0003(8) 0.4914(10) 0.056(4) Uani 0.50 1 d P A 2
H86D H 0.9262 -0.0263 0.4782 0.084 Uiso 0.50 1 calc PR A 2
H86E H 0.8501 -0.0350 0.5255 0.084 Uiso 0.50 1 calc PR A 2
H86F H 0.8977 0.0585 0.5179 0.084 Uiso 0.50 1 calc PR A 2
Cl99 Cl 0.6892(2) 0.45669(19) 0.17360(14) 0.0769(8) Uani 0.708(4) 1 d PD B 1
Cl98 Cl 0.7824(3) 0.55000(19) 0.32439(13) 0.1120(12) Uani 0.708(4) 1 d PD B 1
C99 C 0.6837(7) 0.5399(4) 0.2392(4) 0.082(3) Uani 0.708(4) 1 d PD B 1
H99A H 0.6836 0.5946 0.2167 0.098 Uiso 0.708(4) 1 calc PR B 1
H99B H 0.6182 0.5298 0.2485 0.098 Uiso 0.708(4) 1 calc PR B 1
Cl96 Cl 0.6668(4) 0.5625(3) 0.3071(3) 0.079(2) Uani 0.292(4) 1 d PD B 2
Cl97 Cl 0.7614(11) 0.4589(5) 0.2180(9) 0.180(6) Uani 0.292(4) 1 d PD B 2
C98 C 0.785(2) 0.520(2) 0.2800(14) 0.25(3) Uani 0.292(4) 1 d PD B 2
H98A H 0.8255 0.5699 0.2713 0.303 Uiso 0.292(4) 1 calc PR B 2
H98B H 0.8312 0.4961 0.3256 0.303 Uiso 0.292(4) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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
C6 C1 C2 119.0(4) . . ?
C6 C1 P1 122.0(3) . . ?
C2 C1 P1 119.0(3) . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C5 C6 C1 121.1(4) . . ?
C5 C6 H6A 119.5 . . ?
C1 C6 H6A 119.5 . . ?
C8 C7 C12 119.3(3) . . ?
C8 C7 P1 122.1(3) . . ?
C12 C7 P1 118.6(3) . . ?
C7 C8 C9 119.7(4) . . ?
C7 C8 H8A 120.2 . . ?
C9 C8 H8A 120.2 . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C9 C10 C11 119.3(4) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
C10 C11 C12 121.0(4) . . ?
C10 C11 H11A 119.5 . . ?
C12 C11 H11A 119.5 . . ?
C11 C12 C7 119.8(4) . . ?
C11 C12 H12A 120.1 . . ?
C7 C12 H12A 120.1 . . ?
C14 C13 C18 118.8(3) . . ?
C14 C13 P1 123.1(3) . . ?
C18 C13 P1 118.1(3) . . ?
C13 C14 C15 119.1(4) . . ?
C13 C14 H14A 120.5 . . ?
C15 C14 H14A 120.5 . . ?
C16 C15 C14 121.6(4) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C15 C16 C17 119.8(4) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C17 C18 C13 120.8(3) . . ?
C17 C18 H18A 119.6 . . ?
C13 C18 H18A 119.6 . . ?
O1 C19 C20 122.3(3) . . ?
O1 C19 C24 118.8(3) . . ?
C20 C19 C24 118.9(3) . . ?
C19 C20 C21 121.8(3) . . ?
C19 C20 Cl1 118.1(3) . . ?
C21 C20 Cl1 120.1(3) . . ?
C22 C21 C20 119.0(3) . . ?
C22 C21 Cl2 120.6(3) . . ?
C20 C21 Cl2 120.4(3) . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 Cl3 120.1(3) . . ?
C23 C22 Cl3 119.9(3) . . ?
C24 C23 C22 122.1(3) . . ?
C24 C23 Cl4 117.1(3) . . ?
C22 C23 Cl4 120.8(2) . . ?
O2 C24 C23 123.4(3) . . ?
O2 C24 C19 118.5(3) . . ?
C23 C24 C19 118.1(3) . . ?
N1 C25 Ru1 177.6(3) . . ?
O3 C26 Ru1 176.1(3) . . ?
O4 C27 Ru1 176.0(3) . . ?
C18' C13' C14' 118.8(3) . . ?
C18' C13' P1' 120.0(3) . . ?
C14' C13' P1' 121.3(3) . . ?
C17' C18' C13' 120.3(4) . . ?
C17' C18' H18B 119.9 . . ?
C13' C18' H18B 119.9 . . ?
C18' C17' C16' 120.8(4) . . ?
C18' C17' H17B 119.6 . . ?
C16' C17' H17B 119.6 . . ?
C15' C16' C17' 119.7(4) . . ?
C15' C16' H16B 120.1 . . ?
C17' C16' H16B 120.1 . . ?
C16' C15' C14' 120.7(4) . . ?
C16' C15' H15B 119.7 . . ?
C14' C15' H15B 119.7 . . ?
C15' C14' C13' 119.8(4) . . ?
C15' C14' H14B 120.1 . . ?
C13' C14' H14B 120.1 . . ?
C12' C7' C8' 118.4(3) . . ?
C12' C7' P1' 118.6(3) . . ?
C8' C7' P1' 122.9(3) . . ?
C11' C12' C7' 120.8(4) . . ?
C11' C12' H12B 119.6 . . ?
C7' C12' H12B 119.6 . . ?
C10' C11' C12' 119.7(4) . . ?
C10' C11' H11B 120.1 . . ?
C12' C11' H11B 120.1 . . ?
C11' C10' C9' 120.9(4) . . ?
C11' C10' H10B 119.6 . . ?
C9' C10' H10B 119.6 . . ?
C10' C9' C8' 119.7(4) . . ?
C10' C9' H9'A 120.2 . . ?
C8' C9' H9'A 120.2 . . ?
C9' C8' C7' 120.6(4) . . ?
C9' C8' H8'A 119.7 . . ?
C7' C8' H8'A 119.7 . . ?
C2' C1' C6' 118.6(3) . . ?
C2' C1' P1' 122.7(3) . . ?
C6' C1' P1' 118.5(3) . . ?
C5' C6' C1' 120.8(4) . . ?
C5' C6' H6'A 119.6 . . ?
C1' C6' H6'A 119.6 . . ?
C4' C5' C6' 119.4(4) . . ?
C4' C5' H5'A 120.3 . . ?
C6' C5' H5'A 120.3 . . ?
C3' C4' C5' 120.6(4) . . ?
C3' C4' H4'A 119.7 . . ?
C5' C4' H4'A 119.7 . . ?
C4' C3' C2' 120.4(4) . . ?
C4' C3' H3'A 119.8 . . ?
C2' C3' H3'A 119.8 . . ?
C3' C2' C1' 120.2(4) . . ?
C3' C2' H2'A 119.9 . . ?
C1' C2' H2'A 119.9 . . ?
O2' C24' C23' 123.1(3) . . ?
O2' C24' C19' 118.8(3) . . ?
C23' C24' C19' 118.1(3) . . ?
C24' C23' C22' 122.1(3) . . ?
C24' C23' Cl4' 118.0(3) . . ?
C22' C23' Cl4' 119.8(3) . . ?
C21' C22' C23' 119.4(3) . . ?
C21' C22' Cl3' 120.1(3) . . ?
C23' C22' Cl3' 120.5(3) . . ?
C22' C21' C20' 119.5(3) . . ?
C22' C21' Cl2' 120.4(3) . . ?
C20' C21' Cl2' 120.1(3) . . ?
C19' C20' C21' 120.8(3) . . ?
C19' C20' Cl1' 118.8(3) . . ?
C21' C20' Cl1' 120.4(3) . . ?
O1' C19' C20' 122.0(3) . . ?
O1' C19' C24' 118.1(3) . . ?
C20' C19' C24' 119.9(3) . . ?
N1' C25' Ru1' 175.9(3) . . ?
O4' C27' Ru1' 178.2(3) . . ?
O3' C26' Ru1' 176.7(3) . . ?
N4 C63 C64 116.0(3) . . ?
N4 C63 H63A 108.3 . . ?
C64 C63 H63A 108.3 . . ?
N4 C63 H63B 108.3 . . ?
C64 C63 H63B 108.3 . . ?
H63A C63 H63B 107.4 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 N4 114.7(3) . . ?
C66 C65 H65A 108.6 . . ?
N4 C65 H65A 108.6 . . ?
C66 C65 H65B 108.6 . . ?
N4 C65 H65B 108.6 . . ?
H65A C65 H65B 107.6 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 N4 115.4(3) . . ?
C68 C67 H67A 108.4 . . ?
N4 C67 H67A 108.4 . . ?
C68 C67 H67B 108.4 . . ?
N4 C67 H67B 108.4 . . ?
H67A C67 H67B 107.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 N4 115.4(3) . . ?
C70 C69 H69A 108.4 . . ?
N4 C69 H69A 108.4 . . ?
C70 C69 H69B 108.4 . . ?
N4 C69 H69B 108.4 . . ?
H69A C69 H69B 107.5 . . ?
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 . . ?
C63 N4 C67 109.1(3) . . ?
C63 N4 C65 108.5(3) . . ?
C67 N4 C65 111.8(3) . . ?
C63 N4 C69 111.7(3) . . ?
C67 N4 C69 108.1(3) . . ?
C65 N4 C69 107.7(3) . . ?
C19 O1 Ru1 110.18(19) . . ?
C24 O2 Ru1 111.37(19) . . ?
C24' O2' Ru1' 111.66(19) . . ?
C19' O1' Ru1' 110.9(2) . . ?
C13 P1 C1 104.31(16) . . ?
C13 P1 C7 103.65(15) . . ?
C1 P1 C7 103.42(16) . . ?
C13 P1 Ru1 112.96(12) . . ?
C1 P1 Ru1 115.58(11) . . ?
C7 P1 Ru1 115.49(11) . . ?
C1' P1' C7' 105.89(16) . . ?
C1' P1' C13' 105.33(16) . . ?
C7' P1' C13' 102.54(16) . . ?
C1' P1' Ru1' 112.88(12) . . ?
C7' P1' Ru1' 115.61(11) . . ?
C13' P1' Ru1' 113.50(11) . . ?
C27 Ru1 C26 92.69(15) . . ?
C27 Ru1 C25 92.74(14) . . ?
C26 Ru1 C25 89.39(14) . . ?
C27 Ru1 O2 174.18(13) . . ?
C26 Ru1 O2 92.71(12) . . ?
C25 Ru1 O2 85.16(11) . . ?
C27 Ru1 O1 93.60(13) . . ?
C26 Ru1 O1 173.60(12) . . ?
C25 Ru1 O1 89.16(12) . . ?
O2 Ru1 O1 80.96(8) . . ?
C27 Ru1 P1 90.06(11) . . ?
C26 Ru1 P1 93.90(10) . . ?
C25 Ru1 P1 175.58(10) . . ?
O2 Ru1 P1 91.72(6) . . ?
O1 Ru1 P1 87.25(6) . . ?
C26' Ru1' C27' 91.70(16) . . ?
C26' Ru1' C25' 90.02(15) . . ?
C27' Ru1' C25' 90.00(14) . . ?
C26' Ru1' O2' 91.95(13) . . ?
C27' Ru1' O2' 175.65(13) . . ?
C25' Ru1' O2' 87.63(12) . . ?
C26' Ru1' O1' 172.19(12) . . ?
C27' Ru1' O1' 96.11(12) . . ?
C25' Ru1' O1' 90.03(12) . . ?
O2' Ru1' O1' 80.24(8) . . ?
C26' Ru1' P1' 93.30(11) . . ?
C27' Ru1' P1' 89.48(10) . . ?
C25' Ru1' P1' 176.66(11) . . ?
O2' Ru1' P1' 92.67(7) . . ?
O1' Ru1' P1' 86.74(6) . . ?
C83 N3 C81' 162.7(6) . . ?
C83 N3 C79 83.5(5) . . ?
C81' N3 C79 112.2(4) . . ?
C83 N3 C79' 116.7(7) . . ?
C81' N3 C79' 79.4(5) . . ?
C79 N3 C79' 56.2(6) . . ?
C83 N3 C85' 110.4(6) . . ?
C81' N3 C85' 68.4(4) . . ?
C79 N3 C85' 76.2(5) . . ?
C79' N3 C85' 104.8(6) . . ?
C83 N3 C83' 69.0(5) . . ?
C81' N3 C83' 110.2(4) . . ?
C79 N3 C83' 109.5(4) . . ?
C79' N3 C83' 80.4(5) . . ?
C85' N3 C83' 174.0(5) . . ?
C83 N3 C81 111.5(6) . . ?
C81' N3 C81 54.8(4) . . ?
C79 N3 C81 161.6(5) . . ?
C79' N3 C81 106.1(7) . . ?
C85' N3 C81 106.6(6) . . ?
C83' N3 C81 68.7(5) . . ?
C83 N3 C85 53.6(5) . . ?
C81' N3 C85 112.3(4) . . ?
C79 N3 C85 106.8(4) . . ?
C79' N3 C85 162.8(7) . . ?
C85' N3 C85 70.2(4) . . ?
C83' N3 C85 105.7(4) . . ?
C81 N3 C85 91.1(5) . . ?
N3 C79 C80 114.7(16) . . ?
N3 C79 H79A 108.6 . . ?
C80 C79 H79A 108.6 . . ?
N3 C79 H79B 108.6 . . ?
C80 C79 H79B 108.6 . . ?
H79A C79 H79B 107.6 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 N3 118.2(10) . . ?
C82 C81 H81A 107.8 . . ?
N3 C81 H81A 107.8 . . ?
C82 C81 H81D 107.8 . . ?
N3 C81 H81D 107.8 . . ?
H81A C81 H81D 107.1 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N3 C83 C84 112.4(10) . . ?
N3 C83 H83A 109.1 . . ?
C84 C83 H83A 109.1 . . ?
N3 C83 H83B 109.1 . . ?
C84 C83 H83B 109.1 . . ?
H83A C83 H83B 107.9 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 N3 115.6(9) . . ?
C86 C85 H85A 108.4 . . ?
N3 C85 H85A 108.4 . . ?
C86 C85 H85B 108.4 . . ?
N3 C85 H85B 108.4 . . ?
H85A C85 H85B 107.4 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C80' C79' N3 114.7(16) . . ?
C80' C79' H79C 108.6 . . ?
N3 C79' H79C 108.6 . . ?
C80' C79' H79D 108.6 . . ?
N3 C79' H79D 108.6 . . ?
H79C C79' H79D 107.6 . . ?
C79' C80' H80D 109.5 . . ?
C79' C80' H80E 109.5 . . ?
H80D C80' H80E 109.5 . . ?
C79' C80' H80F 109.5 . . ?
H80D C80' H80F 109.5 . . ?
H80E C80' H80F 109.5 . . ?
N3 C81' C82' 115.4(8) . . ?
N3 C81' H81B 108.4 . . ?
C82' C81' H81B 108.4 . . ?
N3 C81' H81C 108.4 . . ?
C82' C81' H81C 108.4 . . ?
H81B C81' H81C 107.5 . . ?
C81' C82' H82D 109.5 . . ?
C81' C82' H82E 109.5 . . ?
H82D C82' H82E 109.5 . . ?
C81' C82' H82F 109.5 . . ?
H82D C82' H82F 109.5 . . ?
H82E C82' H82F 109.5 . . ?
C84' C83' N3 113.8(11) . . ?
C84' C83' H83C 108.8 . . ?
N3 C83' H83C 108.8 . . ?
C84' C83' H83D 108.8 . . ?
N3 C83' H83D 108.8 . . ?
H83C C83' H83D 107.7 . . ?
C83' C84' H84D 109.5 . . ?
C83' C84' H84E 109.5 . . ?
H84D C84' H84E 109.5 . . ?
C83' C84' H84F 109.5 . . ?
H84D C84' H84F 109.5 . . ?
H84E C84' H84F 109.5 . . ?
C86' C85' N3 114.7(8) . . ?
C86' C85' H85C 108.6 . . ?
N3 C85' H85C 108.6 . . ?
C86' C85' H85D 108.6 . . ?
N3 C85' H85D 108.6 . . ?
H85C C85' H85D 107.6 . . ?
C85' C86' H86D 109.5 . . ?
C85' C86' H86E 109.5 . . ?
H86D C86' H86E 109.5 . . ?
C85' C86' H86F 109.5 . . ?
H86D C86' H86F 109.5 . . ?
H86E C86' H86F 109.5 . . ?
Cl98 C99 Cl99 113.1(5) . . ?
Cl98 C99 H99A 109.0 . . ?
Cl99 C99 H99A 109.0 . . ?
Cl98 C99 H99B 109.0 . . ?
Cl99 C99 H99B 109.0 . . ?
H99A C99 H99B 107.8 . . ?
Cl97 C98 Cl96 117.2(16) . . ?
Cl97 C98 H98A 108.0 . . ?
Cl96 C98 H98A 108.0 . . ?
Cl97 C98 H98B 108.0 . . ?
Cl96 C98 H98B 108.0 . . ?
H98A C98 H98B 107.2 . . ?
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
C1 C6 1.383(5) . ?
C1 C2 1.400(5) . ?
C1 P1 1.829(4) . ?
C2 C3 1.399(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.378(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.374(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.382(5) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.390(5) . ?
C7 C12 1.394(5) . ?
C7 P1 1.836(4) . ?
C8 C9 1.394(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.372(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.376(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.382(5) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.384(5) . ?
C13 C18 1.399(4) . ?
C13 P1 1.825(3) . ?
C14 C15 1.394(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.360(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.371(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.377(4) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 O1 1.330(4) . ?
C19 C20 1.388(4) . ?
C19 C24 1.434(4) . ?
C20 C21 1.409(4) . ?
C20 Cl1 1.741(3) . ?
C21 C22 1.384(5) . ?
C21 Cl2 1.733(3) . ?
C22 C23 1.393(4) . ?
C22 Cl3 1.734(3) . ?
C23 C24 1.392(4) . ?
C23 Cl4 1.735(3) . ?
C24 O2 1.314(4) . ?
C25 N1 1.151(4) . ?
C25 Ru1 2.065(4) . ?
C26 O3 1.146(4) . ?
C26 Ru1 1.874(4) . ?
C27 O4 1.149(4) . ?
C27 Ru1 1.855(4) . ?
C13' C18' 1.390(5) . ?
C13' C14' 1.403(5) . ?
C13' P1' 1.829(3) . ?
C18' C17' 1.378(5) . ?
C18' H18B 0.9500 . ?
C17' C16' 1.382(5) . ?
C17' H17B 0.9500 . ?
C16' C15' 1.365(5) . ?
C16' H16B 0.9500 . ?
C15' C14' 1.393(5) . ?
C15' H15B 0.9500 . ?
C14' H14B 0.9500 . ?
C7' C12' 1.398(5) . ?
C7' C8' 1.401(4) . ?
C7' P1' 1.816(4) . ?
C12' C11' 1.385(5) . ?
C12' H12B 0.9500 . ?
C11' C10' 1.376(6) . ?
C11' H11B 0.9500 . ?
C10' C9' 1.381(6) . ?
C10' H10B 0.9500 . ?
C9' C8' 1.387(5) . ?
C9' H9'A 0.9500 . ?
C8' H8'A 0.9500 . ?
C1' C2' 1.388(5) . ?
C1' C6' 1.394(5) . ?
C1' P1' 1.814(3) . ?
C6' C5' 1.386(5) . ?
C6' H6'A 0.9500 . ?
C5' C4' 1.378(6) . ?
C5' H5'A 0.9500 . ?
C4' C3' 1.365(6) . ?
C4' H4'A 0.9500 . ?
C3' C2' 1.386(5) . ?
C3' H3'A 0.9500 . ?
C2' H2'A 0.9500 . ?
C24' O2' 1.318(4) . ?
C24' C23' 1.391(4) . ?
C24' C19' 1.422(4) . ?
C23' C22' 1.395(4) . ?
C23' Cl4' 1.733(3) . ?
C22' C21' 1.386(5) . ?
C22' Cl3' 1.735(3) . ?
C21' C20' 1.410(4) . ?
C21' Cl2' 1.734(3) . ?
C20' C19' 1.383(4) . ?
C20' Cl1' 1.726(3) . ?
C19' O1' 1.336(4) . ?
C25' N1' 1.154(4) . ?
C25' Ru1' 2.068(4) . ?
C27' O4' 1.140(4) . ?
C27' Ru1' 1.870(4) . ?
C26' O3' 1.141(4) . ?
C26' Ru1' 1.860(4) . ?
C63 N4 1.507(4) . ?
C63 C64 1.512(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.505(5) . ?
C65 N4 1.525(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.510(5) . ?
C67 N4 1.519(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.511(4) . ?
C69 N4 1.536(4) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
O1 Ru1 2.088(2) . ?
O2 Ru1 2.077(2) . ?
O2' Ru1' 2.080(2) . ?
O1' Ru1' 2.091(2) . ?
P1 Ru1 2.4313(9) . ?
P1' Ru1' 2.4172(9) . ?
N3 C83 1.396(8) . ?
N3 C81' 1.465(6) . ?
N3 C79 1.519(7) . ?
N3 C79' 1.528(10) . ?
N3 C85' 1.548(9) . ?
N3 C83' 1.548(6) . ?
N3 C81 1.556(10) . ?
N3 C85 1.560(7) . ?
C79 C80 1.61(3) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.42(2) . ?
C81 H81A 0.9900 . ?
C81 H81D 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.71(2) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.446(19) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C79' C80' 1.39(4) . ?
C79' H79C 0.9900 . ?
C79' H79D 0.9900 . ?
C80' H80D 0.9800 . ?
C80' H80E 0.9800 . ?
C80' H80F 0.9800 . ?
C81' C82' 1.573(15) . ?
C81' H81B 0.9900 . ?
C81' H81C 0.9900 . ?
C82' H82D 0.9800 . ?
C82' H82E 0.9800 . ?
C82' H82F 0.9800 . ?
C83' C84' 1.45(2) . ?
C83' H83C 0.9900 . ?
C83' H83D 0.9900 . ?
C84' H84D 0.9800 . ?
C84' H84E 0.9800 . ?
C84' H84F 0.9800 . ?
C85' C86' 1.539(19) . ?
C85' H85C 0.9900 . ?
C85' H85D 0.9900 . ?
C86' H86D 0.9800 . ?
C86' H86E 0.9800 . ?
C86' H86F 0.9800 . ?
Cl99 C99 1.721(7) . ?
Cl98 C99 1.681(8) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
Cl96 C98 2.03(3) . ?
Cl97 C98 1.347(19) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
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 -0.8(6) . . . . ?
P1 C1 C2 C3 -179.0(3) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C3 C4 C5 C6 0.8(7) . . . . ?
C4 C5 C6 C1 -1.2(6) . . . . ?
C2 C1 C6 C5 1.2(5) . . . . ?
P1 C1 C6 C5 179.4(3) . . . . ?
C12 C7 C8 C9 -1.1(5) . . . . ?
P1 C7 C8 C9 176.6(3) . . . . ?
C7 C8 C9 C10 -0.8(5) . . . . ?
C8 C9 C10 C11 1.1(6) . . . . ?
C9 C10 C11 C12 0.4(6) . . . . ?
C10 C11 C12 C7 -2.2(6) . . . . ?
C8 C7 C12 C11 2.5(5) . . . . ?
P1 C7 C12 C11 -175.3(3) . . . . ?
C18 C13 C14 C15 1.0(6) . . . . ?
P1 C13 C14 C15 -176.5(3) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
C14 C15 C16 C17 -1.6(7) . . . . ?
C15 C16 C17 C18 2.5(6) . . . . ?
C16 C17 C18 C13 -1.7(6) . . . . ?
C14 C13 C18 C17 -0.1(5) . . . . ?
P1 C13 C18 C17 177.6(3) . . . . ?
O1 C19 C20 C21 -179.8(3) . . . . ?
C24 C19 C20 C21 1.6(5) . . . . ?
O1 C19 C20 Cl1 -0.7(4) . . . . ?
C24 C19 C20 Cl1 -179.3(2) . . . . ?
C19 C20 C21 C22 1.8(5) . . . . ?
Cl1 C20 C21 C22 -177.3(2) . . . . ?
C19 C20 C21 Cl2 -176.7(2) . . . . ?
Cl1 C20 C21 Cl2 4.1(4) . . . . ?
C20 C21 C22 C23 -2.3(5) . . . . ?
Cl2 C21 C22 C23 176.2(2) . . . . ?
C20 C21 C22 Cl3 176.1(2) . . . . ?
Cl2 C21 C22 Cl3 -5.4(4) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
Cl3 C22 C23 C24 -179.1(2) . . . . ?
C21 C22 C23 Cl4 -178.3(2) . . . . ?
Cl3 C22 C23 Cl4 3.3(4) . . . . ?
C22 C23 C24 O2 -174.9(3) . . . . ?
Cl4 C23 C24 O2 2.8(4) . . . . ?
C22 C23 C24 C19 4.0(5) . . . . ?
Cl4 C23 C24 C19 -178.3(2) . . . . ?
O1 C19 C24 O2 -4.0(4) . . . . ?
C20 C19 C24 O2 174.6(3) . . . . ?
O1 C19 C24 C23 177.0(3) . . . . ?
C20 C19 C24 C23 -4.4(5) . . . . ?
C14' C13' C18' C17' -0.1(5) . . . . ?
P1' C13' C18' C17' 179.2(3) . . . . ?
C13' C18' C17' C16' -1.2(6) . . . . ?
C18' C17' C16' C15' 1.6(6) . . . . ?
C17' C16' C15' C14' -0.6(6) . . . . ?
C16' C15' C14' C13' -0.6(6) . . . . ?
C18' C13' C14' C15' 1.0(5) . . . . ?
P1' C13' C14' C15' -178.2(3) . . . . ?
C8' C7' C12' C11' -0.3(5) . . . . ?
P1' C7' C12' C11' -175.8(3) . . . . ?
C7' C12' C11' C10' 0.0(6) . . . . ?
C12' C11' C10' C9' -0.6(6) . . . . ?
C11' C10' C9' C8' 1.5(6) . . . . ?
C10' C9' C8' C7' -1.8(6) . . . . ?
C12' C7' C8' C9' 1.2(5) . . . . ?
P1' C7' C8' C9' 176.5(3) . . . . ?
C2' C1' C6' C5' -0.4(6) . . . . ?
P1' C1' C6' C5' 176.2(3) . . . . ?
C1' C6' C5' C4' -0.3(6) . . . . ?
C6' C5' C4' C3' 0.6(7) . . . . ?
C5' C4' C3' C2' 0.0(7) . . . . ?
C4' C3' C2' C1' -0.7(7) . . . . ?
C6' C1' C2' C3' 0.9(6) . . . . ?
P1' C1' C2' C3' -175.6(3) . . . . ?
O2' C24' C23' C22' -173.8(3) . . . . ?
C19' C24' C23' C22' 3.8(5) . . . . ?
O2' C24' C23' Cl4' 2.9(5) . . . . ?
C19' C24' C23' Cl4' -179.5(2) . . . . ?
C24' C23' C22' C21' 0.0(5) . . . . ?
Cl4' C23' C22' C21' -176.6(3) . . . . ?
C24' C23' C22' Cl3' 179.8(3) . . . . ?
Cl4' C23' C22' Cl3' 3.2(4) . . . . ?
C23' C22' C21' C20' -3.2(5) . . . . ?
Cl3' C22' C21' C20' 177.0(3) . . . . ?
C23' C22' C21' Cl2' 175.6(3) . . . . ?
Cl3' C22' C21' Cl2' -4.2(4) . . . . ?
C22' C21' C20' C19' 2.5(5) . . . . ?
Cl2' C21' C20' C19' -176.3(3) . . . . ?
C22' C21' C20' Cl1' -179.4(3) . . . . ?
Cl2' C21' C20' Cl1' 1.8(4) . . . . ?
C21' C20' C19' O1' 178.8(3) . . . . ?
Cl1' C20' C19' O1' 0.7(4) . . . . ?
C21' C20' C19' C24' 1.4(5) . . . . ?
Cl1' C20' C19' C24' -176.7(2) . . . . ?
O2' C24' C19' O1' -4.2(5) . . . . ?
C23' C24' C19' O1' 178.1(3) . . . . ?
O2' C24' C19' C20' 173.2(3) . . . . ?
C23' C24' C19' C20' -4.5(5) . . . . ?
C64 C63 N4 C67 -63.4(4) . . . . ?
C64 C63 N4 C65 174.6(3) . . . . ?
C64 C63 N4 C69 56.1(4) . . . . ?
C68 C67 N4 C63 -175.3(3) . . . . ?
C68 C67 N4 C65 -55.3(4) . . . . ?
C68 C67 N4 C69 63.1(4) . . . . ?
C66 C65 N4 C63 63.6(4) . . . . ?
C66 C65 N4 C67 -56.8(4) . . . . ?
C66 C65 N4 C69 -175.4(3) . . . . ?
C70 C69 N4 C63 49.0(4) . . . . ?
C70 C69 N4 C67 169.1(3) . . . . ?
C70 C69 N4 C65 -70.0(4) . . . . ?
C20 C19 O1 Ru1 -173.4(2) . . . . ?
C24 C19 O1 Ru1 5.2(3) . . . . ?
C23 C24 O2 Ru1 179.4(2) . . . . ?
C19 C24 O2 Ru1 0.5(3) . . . . ?
C23' C24' O2' Ru1' 177.9(3) . . . . ?
C19' C24' O2' Ru1' 0.3(4) . . . . ?
C20' C19' O1' Ru1' -171.7(2) . . . . ?
C24' C19' O1' Ru1' 5.7(3) . . . . ?
C14 C13 P1 C1 -114.5(3) . . . . ?
C18 C13 P1 C1 68.0(3) . . . . ?
C14 C13 P1 C7 -6.5(4) . . . . ?
C18 C13 P1 C7 176.0(3) . . . . ?
C14 C13 P1 Ru1 119.2(3) . . . . ?
C18 C13 P1 Ru1 -58.3(3) . . . . ?
C6 C1 P1 C13 13.4(3) . . . . ?
C2 C1 P1 C13 -168.5(3) . . . . ?
C6 C1 P1 C7 -94.7(3) . . . . ?
C2 C1 P1 C7 83.4(3) . . . . ?
C6 C1 P1 Ru1 138.1(3) . . . . ?
C2 C1 P1 Ru1 -43.8(3) . . . . ?
C8 C7 P1 C13 -102.8(3) . . . . ?
C12 C7 P1 C13 75.0(3) . . . . ?
C8 C7 P1 C1 5.9(3) . . . . ?
C12 C7 P1 C1 -176.4(3) . . . . ?
C8 C7 P1 Ru1 133.2(2) . . . . ?
C12 C7 P1 Ru1 -49.1(3) . . . . ?
C2' C1' P1' C7' -118.4(3) . . . . ?
C6' C1' P1' C7' 65.1(3) . . . . ?
C2' C1' P1' C13' -10.2(4) . . . . ?
C6' C1' P1' C13' 173.3(3) . . . . ?
C2' C1' P1' Ru1' 114.1(3) . . . . ?
C6' C1' P1' Ru1' -62.4(3) . . . . ?
C12' C7' P1' C1' -174.0(3) . . . . ?
C8' C7' P1' C1' 10.7(3) . . . . ?
C12' C7' P1' C13' 75.8(3) . . . . ?
C8' C7' P1' C13' -99.5(3) . . . . ?
C12' C7' P1' Ru1' -48.2(3) . . . . ?
C8' C7' P1' Ru1' 136.5(3) . . . . ?
C18' C13' P1' C1' 81.8(3) . . . . ?
C14' C13' P1' C1' -98.9(3) . . . . ?
C18' C13' P1' C7' -167.6(3) . . . . ?
C14' C13' P1' C7' 11.7(3) . . . . ?
C18' C13' P1' Ru1' -42.1(3) . . . . ?
C14' C13' P1' Ru1' 137.1(2) . . . . ?
O4 C27 Ru1 C26 -179(100) . . . . ?
O4 C27 Ru1 C25 -90(5) . . . . ?
O4 C27 Ru1 O2 -21(6) . . . . ?
O4 C27 Ru1 O1 -1(5) . . . . ?
O4 C27 Ru1 P1 87(5) . . . . ?
O3 C26 Ru1 C27 160(4) . . . . ?
O3 C26 Ru1 C25 67(4) . . . . ?
O3 C26 Ru1 O2 -18(4) . . . . ?
O3 C26 Ru1 O1 -10(5) . . . . ?
O3 C26 Ru1 P1 -110(4) . . . . ?
N1 C25 Ru1 C27 -160(8) . . . . ?
N1 C25 Ru1 C26 -67(8) . . . . ?
N1 C25 Ru1 O2 25(8) . . . . ?
N1 C25 Ru1 O1 106(8) . . . . ?
N1 C25 Ru1 P1 71(9) . . . . ?
C24 O2 Ru1 C27 22.6(12) . . . . ?
C24 O2 Ru1 C26 -179.2(2) . . . . ?
C24 O2 Ru1 C25 91.6(2) . . . . ?
C24 O2 Ru1 O1 1.7(2) . . . . ?
C24 O2 Ru1 P1 -85.24(19) . . . . ?
C19 O1 Ru1 C27 178.4(2) . . . . ?
C19 O1 Ru1 C26 -11.9(11) . . . . ?
C19 O1 Ru1 C25 -88.9(2) . . . . ?
C19 O1 Ru1 O2 -3.7(2) . . . . ?
C19 O1 Ru1 P1 88.52(19) . . . . ?
C13 P1 Ru1 C27 -156.46(17) . . . . ?
C1 P1 Ru1 C27 83.51(17) . . . . ?
C7 P1 Ru1 C27 -37.39(17) . . . . ?
C13 P1 Ru1 C26 110.84(16) . . . . ?
C1 P1 Ru1 C26 -9.19(16) . . . . ?
C7 P1 Ru1 C26 -130.09(16) . . . . ?
C13 P1 Ru1 C25 -27.1(13) . . . . ?
C1 P1 Ru1 C25 -147.1(13) . . . . ?
C7 P1 Ru1 C25 92.0(13) . . . . ?
C13 P1 Ru1 O2 18.00(14) . . . . ?
C1 P1 Ru1 O2 -102.03(14) . . . . ?
C7 P1 Ru1 O2 137.08(14) . . . . ?
C13 P1 Ru1 O1 -62.86(14) . . . . ?
C1 P1 Ru1 O1 177.11(14) . . . . ?
C7 P1 Ru1 O1 56.22(14) . . . . ?
O3' C26' Ru1' C27' 178(100) . . . . ?
O3' C26' Ru1' C25' 88(6) . . . . ?
O3' C26' Ru1' O2' 0(6) . . . . ?
O3' C26' Ru1' O1' -3(7) . . . . ?
O3' C26' Ru1' P1' -93(6) . . . . ?
O4' C27' Ru1' C26' -155(10) . . . . ?
O4' C27' Ru1' C25' -65(10) . . . . ?
O4' C27' Ru1' O2' -8(11) . . . . ?
O4' C27' Ru1' O1' 25(10) . . . . ?
O4' C27' Ru1' P1' 112(10) . . . . ?
N1' C25' Ru1' C26' 41(5) . . . . ?
N1' C25' Ru1' C27' -50(5) . . . . ?
N1' C25' Ru1' O2' 133(5) . . . . ?
N1' C25' Ru1' O1' -146(5) . . . . ?
N1' C25' Ru1' P1' -131(5) . . . . ?
C24' O2' Ru1' C26' -177.5(2) . . . . ?
C24' O2' Ru1' C27' 35.4(16) . . . . ?
C24' O2' Ru1' C25' 92.6(2) . . . . ?
C24' O2' Ru1' O1' 2.1(2) . . . . ?
C24' O2' Ru1' P1' -84.1(2) . . . . ?
C19' O1' Ru1' C26' -1.4(10) . . . . ?
C19' O1' Ru1' C27' 178.2(2) . . . . ?
C19' O1' Ru1' C25' -91.8(2) . . . . ?
C19' O1' Ru1' O2' -4.2(2) . . . . ?
C19' O1' Ru1' P1' 89.06(19) . . . . ?
C1' P1' Ru1' C26' 112.90(17) . . . . ?
C7' P1' Ru1' C26' -9.23(17) . . . . ?
C13' P1' Ru1' C26' -127.33(17) . . . . ?
C1' P1' Ru1' C27' -155.42(17) . . . . ?
C7' P1' Ru1' C27' 82.44(17) . . . . ?
C13' P1' Ru1' C27' -35.66(17) . . . . ?
C1' P1' Ru1' C25' -74.2(17) . . . . ?
C7' P1' Ru1' C25' 163.6(17) . . . . ?
C13' P1' Ru1' C25' 45.5(17) . . . . ?
C1' P1' Ru1' O2' 20.79(14) . . . . ?
C7' P1' Ru1' O2' -101.34(14) . . . . ?
C13' P1' Ru1' O2' 140.55(14) . . . . ?
C1' P1' Ru1' O1' -59.27(14) . . . . ?
C7' P1' Ru1' O1' 178.60(14) . . . . ?
C13' P1' Ru1' O1' 60.49(14) . . . . ?
C83 N3 C79 C80 -125.9(17) . . . . ?
C81' N3 C79 C80 61.8(17) . . . . ?
C79' N3 C79 C80 2.5(17) . . . . ?
C85' N3 C79 C80 121.2(17) . . . . ?
C83' N3 C79 C80 -60.9(17) . . . . ?
C81 N3 C79 C80 20(2) . . . . ?
C85 N3 C79 C80 -174.8(17) . . . . ?
C83 N3 C81 C82 -170.6(11) . . . . ?
C81' N3 C81 C82 -2.8(9) . . . . ?
C79 N3 C81 C82 46(2) . . . . ?
C79' N3 C81 C82 61.3(12) . . . . ?
C85' N3 C81 C82 -50.1(12) . . . . ?
C83' N3 C81 C82 133.9(11) . . . . ?
C85 N3 C81 C82 -119.7(11) . . . . ?
C81' N3 C83 C84 -107(2) . . . . ?
C79 N3 C83 C84 97.0(10) . . . . ?
C79' N3 C83 C84 50.2(12) . . . . ?
C85' N3 C83 C84 169.7(10) . . . . ?
C83' N3 C83 C84 -16.7(10) . . . . ?
C81 N3 C83 C84 -72.0(12) . . . . ?
C85 N3 C83 C84 -146.6(12) . . . . ?
C83 N3 C85 C86 -131.9(12) . . . . ?
C81' N3 C85 C86 59.8(10) . . . . ?
C79 N3 C85 C86 -63.5(10) . . . . ?
C79' N3 C85 C86 -71(2) . . . . ?
C85' N3 C85 C86 4.6(9) . . . . ?
C83' N3 C85 C86 180.0(9) . . . . ?
C81 N3 C85 C86 111.8(10) . . . . ?
C83 N3 C79' C80' 52(2) . . . . ?
C81' N3 C79' C80' -135(2) . . . . ?
C79 N3 C79' C80' -9.0(19) . . . . ?
C85' N3 C79' C80' -71(2) . . . . ?
C83' N3 C79' C80' 112(2) . . . . ?
C81 N3 C79' C80' 177(2) . . . . ?
C85 N3 C79' C80' 0(3) . . . . ?
C83 N3 C81' C82' 25(2) . . . . ?
C79 N3 C81' C82' 178.3(8) . . . . ?
C79' N3 C81' C82' -135.1(9) . . . . ?
C85' N3 C81' C82' 114.2(9) . . . . ?
C83' N3 C81' C82' -59.5(9) . . . . ?
C81 N3 C81' C82' -16.6(9) . . . . ?
C85 N3 C81' C82' 58.0(9) . . . . ?
C83 N3 C83' C84' 27.2(14) . . . . ?
C81' N3 C83' C84' -171.3(14) . . . . ?
C79 N3 C83' C84' -47.5(14) . . . . ?
C79' N3 C83' C84' -96.4(14) . . . . ?
C85' N3 C83' C84' 113(5) . . . . ?
C81 N3 C83' C84' 152.0(14) . . . . ?
C85 N3 C83' C84' 67.1(14) . . . . ?
C83 N3 C85' C86' 54.0(11) . . . . ?
C81' N3 C85' C86' -107.5(10) . . . . ?
C79 N3 C85' C86' 131.5(9) . . . . ?
C79' N3 C85' C86' -179.6(9) . . . . ?
C83' N3 C85' C86' -29(5) . . . . ?
C81 N3 C85' C86' -67.3(10) . . . . ?
C85 N3 C85' C86' 17.7(8) . . . . ?
