#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:14:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179717 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/19/7001931.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_7001931
loop_
_publ_author_name
'Fawcett, John'
'Harding, Duncan A. J.'
'Hope, Eric G.'
'Singh, Kuldip'
'Solan, Gregory A.'
_publ_section_title
;
 N-Heterocyclic carbene-containing ruthenium difluoro complexes and
 their reactivity towards BF3
;
_journal_issue                   34
_journal_name_full               'Dalton Transactions'
_journal_page_first              6861
_journal_page_last               6870
_journal_paper_doi               10.1039/b906321h
_journal_year                    2009
_chemical_formula_moiety         '(C58 H72 Cl3 N4 O4 Ru2)(F )4(C H2 Cl2)'
_chemical_formula_sum            'C62 H80 Cl11 F N4 O4 Ru2'
_chemical_formula_weight         1556.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.11(2)
_cell_length_b                   34.04(5)
_cell_length_c                   15.18(2)
_cell_measurement_reflns_used    958
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.43
_cell_measurement_theta_min      2.26
_cell_volume                     7163(17)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0976
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14063
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absorption correction based on 12956 rerflections (SADABS); Rint 0.051 before
correction and 0.032 after.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.516
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.838
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         14063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.838
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0958P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1714
_reflns_number_gt                6773
_reflns_number_total             14063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906321h.txt
_cod_data_source_block           04198
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        7161(19)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7001931
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.68067(4) 0.132108(12) 0.94963(3) 0.06072(18) Uani 1 1 d . . .
Ru2 Ru 0.60499(4) 0.154543(12) 0.73768(3) 0.05820(18) Uani 1 1 d . . .
Cl1 Cl 0.73269(11) 0.18351(3) 0.85776(9) 0.0571(4) Uani 1 1 d . . .
Cl2 Cl 0.51790(12) 0.15039(4) 0.86248(10) 0.0683(5) Uani 1 1 d . . .
Cl3 Cl 0.67995(15) 0.09481(4) 0.81027(10) 0.0817(6) Uani 1 1 d . . .
N1 N 0.8879(5) 0.09433(14) 0.9974(4) 0.086(2) Uani 1 1 d . . .
N2 N 0.8660(4) 0.13504(15) 1.0992(3) 0.0750(17) Uani 1 1 d . . .
N3 N 0.4786(6) 0.09130(16) 0.6195(4) 0.103(2) Uani 1 1 d . . .
N4 N 0.4252(5) 0.14926(18) 0.5840(4) 0.0805(18) Uani 1 1 d . . .
O1 O 0.6033(4) 0.06706(12) 1.0500(3) 0.0958(17) Uani 1 1 d . . .
O2 O 0.6191(3) 0.18949(11) 1.0781(3) 0.0678(11) Uani 1 1 d . . .
O3 O 0.5543(3) 0.24016(11) 0.7118(3) 0.0656(11) Uani 1 1 d . . .
O4 O 0.7273(3) 0.15978(12) 0.5953(3) 0.0750(13) Uani 1 1 d . . .
C1 C 0.6335(5) 0.09122(17) 1.0123(4) 0.076(2) Uani 1 1 d . . .
C2 C 0.6496(4) 0.16776(16) 1.0357(4) 0.0563(16) Uani 1 1 d . . .
C3 C 0.8206(5) 0.12030(16) 1.0187(4) 0.070(2) Uani 1 1 d . . .
C4 C 0.9680(7) 0.0932(2) 1.0644(6) 0.116(3) Uani 1 1 d . . .
H4 H 1.0222 0.0766 1.0654 0.139 Uiso 1 1 calc R . .
C5 C 0.9577(6) 0.1193(2) 1.1285(5) 0.099(3) Uani 1 1 d . . .
H5 H 1.0026 0.1255 1.1815 0.119 Uiso 1 1 calc R . .
C6 C 0.5642(4) 0.20675(17) 0.7129(3) 0.0533(14) Uani 1 1 d . . .
C7 C 0.6800(5) 0.15700(15) 0.6486(4) 0.0597(16) Uani 1 1 d . . .
C8 C 0.4957(6) 0.13008(18) 0.6431(4) 0.074(2) Uani 1 1 d . . .
C9 C 0.3997(7) 0.0884(3) 0.5480(5) 0.116(4) Uani 1 1 d . . .
H9 H 0.3734 0.0646 0.5214 0.139 Uiso 1 1 calc R . .
C10 C 0.3682(7) 0.1234(3) 0.5237(5) 0.108(3) Uani 1 1 d . . .
H10 H 0.3175 0.1301 0.4756 0.129 Uiso 1 1 calc R . .
C11 C 0.8833(6) 0.06929(17) 0.9165(5) 0.093(3) Uani 1 1 d . . .
C12A C 0.9304(6) 0.08326(18) 0.8501(5) 0.088(2) Uani 1 1 d . . .
C13 C 0.9384(6) 0.0568(2) 0.7806(5) 0.111(3) Uani 1 1 d . . .
H13 H 0.9694 0.0648 0.7331 0.133 Uiso 1 1 calc R . .
C14 C 0.9017(7) 0.0198(2) 0.7815(7) 0.146(4) Uani 1 1 d . . .
H14 H 0.9077 0.0024 0.7339 0.175 Uiso 1 1 calc R . .
C15 C 0.8568(8) 0.0068(2) 0.8483(6) 0.148(4) Uani 1 1 d . . .
H15 H 0.8328 -0.0193 0.8467 0.177 Uiso 1 1 calc R . .
C16 C 0.8460(7) 0.03137(18) 0.9180(5) 0.116(3) Uani 1 1 d . . .
C17 C 0.9758(6) 0.12348(18) 0.8507(4) 0.092(3) Uani 1 1 d . . .
H17 H 0.9537 0.1390 0.8990 0.110 Uiso 1 1 calc R . .
C18 C 1.0873(7) 0.1225(2) 0.8728(6) 0.128(3) Uani 1 1 d . . .
H18A H 1.1057 0.1057 0.9256 0.191 Uiso 1 1 d R . .
H18B H 1.1103 0.1493 0.8874 0.191 Uiso 1 1 d R . .
H18C H 1.1163 0.1124 0.8235 0.191 Uiso 1 1 d R . .
C19 C 0.9406(6) 0.14567(19) 0.7605(4) 0.090(2) Uani 1 1 d . . .
H19A H 0.9571 0.1736 0.7662 0.135 Uiso 1 1 d R . .
H19B H 0.8704 0.1427 0.7450 0.135 Uiso 1 1 d R . .
H19C H 0.9703 0.1340 0.7133 0.135 Uiso 1 1 d R . .
C20 C 0.7973(9) 0.0154(2) 0.9944(7) 0.164(6) Uani 1 1 d . . .
H20 H 0.7837 0.0384 1.0310 0.197 Uiso 1 1 calc R . .
C21 C 0.7031(11) -0.0050(2) 0.9615(8) 0.212(8) Uani 1 1 d . . .
H21A H 0.7144 -0.0324 0.9464 0.319 Uiso 1 1 d R . .
H21B H 0.6689 0.0087 0.9081 0.319 Uiso 1 1 d R . .
H21C H 0.6640 -0.0042 1.0086 0.319 Uiso 1 1 d R . .
C22 C 0.8723(10) -0.0112(4) 1.0562(9) 0.292(11) Uani 1 1 d . . .
H22A H 0.8568 -0.0389 1.0430 0.438 Uiso 1 1 d R . .
H22B H 0.8697 -0.0058 1.1191 0.438 Uiso 1 1 d R . .
H22C H 0.9373 -0.0056 1.0453 0.438 Uiso 1 1 d R . .
C23 C 0.8308(5) 0.16461(17) 1.1545(4) 0.0663(18) Uani 1 1 d . . .
C24 C 0.7854(5) 0.15178(18) 1.2232(4) 0.0698(18) Uani 1 1 d . . .
C25 C 0.7588(5) 0.17992(19) 1.2804(4) 0.0730(18) Uani 1 1 d . . .
H25 H 0.7263 0.1724 1.3272 0.088 Uiso 1 1 calc R . .
C26 C 0.7796(5) 0.2181(2) 1.2686(4) 0.077(2) Uani 1 1 d . . .
H26 H 0.7620 0.2372 1.3084 0.093 Uiso 1 1 calc R . .
C27 C 0.8246(5) 0.23014(19) 1.2022(5) 0.078(2) Uani 1 1 d . . .
H27 H 0.8377 0.2573 1.1967 0.094 Uiso 1 1 calc R . .
C28 C 0.8525(5) 0.20361(19) 1.1410(4) 0.0727(19) Uani 1 1 d . . .
C29 C 0.7665(6) 0.10894(18) 1.2410(4) 0.085(2) Uani 1 1 d . . .
H29 H 0.7725 0.0939 1.1857 0.103 Uiso 1 1 calc R . .
C30 C 0.6628(7) 0.1036(2) 1.2563(5) 0.111(3) Uani 1 1 d . . .
H30A H 0.6648 0.1024 1.3211 0.166 Uiso 1 1 d R . .
H30B H 0.6326 0.0796 1.2281 0.166 Uiso 1 1 d R . .
H30C H 0.6252 0.1265 1.2313 0.166 Uiso 1 1 d R . .
C31 C 0.8401(8) 0.0920(2) 1.3178(5) 0.141(4) Uani 1 1 d . . .
H31A H 0.8927 0.0804 1.2925 0.212 Uiso 1 1 d R . .
H31B H 0.8131 0.0721 1.3528 0.212 Uiso 1 1 d R . .
H31C H 0.8649 0.1141 1.3568 0.212 Uiso 1 1 d R . .
C32 C 0.9087(5) 0.2157(2) 1.0677(5) 0.082(2) Uani 1 1 d . . .
H32 H 0.9040 0.1940 1.0227 0.098 Uiso 1 1 calc R . .
C33 C 1.0155(6) 0.2214(3) 1.1110(7) 0.151(4) Uani 1 1 d . . .
H33A H 1.0270 0.2497 1.1176 0.227 Uiso 1 1 d R . .
H33B H 1.0601 0.2100 1.0756 0.227 Uiso 1 1 d R . .
H33C H 1.0260 0.2091 1.1704 0.227 Uiso 1 1 d R . .
C34 C 0.8702(5) 0.2536(2) 1.0188(5) 0.092(2) Uani 1 1 d . . .
H34A H 0.8007 0.2515 0.9959 0.138 Uiso 1 1 d R . .
H34B H 0.9037 0.2584 0.9688 0.138 Uiso 1 1 d R . .
H34C H 0.8826 0.2754 1.0616 0.138 Uiso 1 1 d R . .
C35 C 0.5258(7) 0.05631(18) 0.6595(5) 0.104(3) Uani 1 1 d . . .
C36 C 0.6041(7) 0.04063(18) 0.6254(5) 0.118(4) Uani 1 1 d . . .
C37 C 0.6408(9) 0.0041(2) 0.6576(6) 0.163(5) Uani 1 1 d . . .
H37 H 0.6940 -0.0073 0.6367 0.196 Uiso 1 1 calc R . .
C38 C 0.5978(9) -0.01513(19) 0.7208(6) 0.158(5) Uani 1 1 d . . .
H38 H 0.6216 -0.0401 0.7426 0.189 Uiso 1 1 calc R . .
C39 C 0.5214(9) 0.0012(2) 0.7526(5) 0.140(4) Uani 1 1 d . . .
H39 H 0.4945 -0.0128 0.7962 0.168 Uiso 1 1 calc R . .
C40 C 0.4828(8) 0.0367(2) 0.7239(5) 0.118(3) Uani 1 1 d . . .
C41 C 0.4009(7) 0.0529(2) 0.7604(5) 0.116(3) Uani 1 1 d . . .
H41 H 0.3914 0.0809 0.7404 0.139 Uiso 1 1 calc R . .
C42 C 0.3067(8) 0.0298(3) 0.7223(7) 0.173(5) Uani 1 1 d . . .
H42A H 0.3290 0.0045 0.7033 0.259 Uiso 1 1 d R . .
H42B H 0.2657 0.0426 0.6711 0.259 Uiso 1 1 d R . .
H42C H 0.2698 0.0256 0.7701 0.259 Uiso 1 1 d R . .
C43 C 0.4186(8) 0.0521(2) 0.8620(6) 0.154(5) Uani 1 1 d . . .
H43A H 0.3648 0.0381 0.8802 0.231 Uiso 1 1 d R . .
H43B H 0.4211 0.0791 0.8850 0.231 Uiso 1 1 d R . .
H43C H 0.4792 0.0387 0.8864 0.231 Uiso 1 1 d R . .
C44 C 0.6454(9) 0.0610(2) 0.5493(5) 0.124(4) Uani 1 1 d . . .
H44 H 0.6170 0.0879 0.5410 0.149 Uiso 1 1 calc R . .
C45 C 0.7555(8) 0.0652(2) 0.5719(6) 0.144(4) Uani 1 1 d . . .
H45A H 0.7752 0.0752 0.6332 0.216 Uiso 1 1 d R . .
H45B H 0.7785 0.0831 0.5298 0.216 Uiso 1 1 d R . .
H45C H 0.7832 0.0391 0.5674 0.216 Uiso 1 1 d R . .
C46 C 0.6098(11) 0.0374(3) 0.4611(6) 0.249(9) Uani 1 1 d . . .
H46A H 0.5874 0.0114 0.4759 0.373 Uiso 1 1 d R . .
H46B H 0.6625 0.0344 0.4276 0.373 Uiso 1 1 d R . .
H46C H 0.5564 0.0517 0.4245 0.373 Uiso 1 1 d R . .
C47 C 0.4066(5) 0.1909(2) 0.5774(5) 0.0739(19) Uani 1 1 d . . .
C48 C 0.3396(6) 0.2070(3) 0.6283(5) 0.100(3) Uani 1 1 d . . .
C49 C 0.3159(7) 0.2482(3) 0.6104(8) 0.124(4) Uani 1 1 d . . .
H49 H 0.2724 0.2613 0.6411 0.149 Uiso 1 1 calc R . .
C50 C 0.3581(8) 0.2677(3) 0.5478(8) 0.129(4) Uani 1 1 d . . .
H50 H 0.3431 0.2947 0.5371 0.155 Uiso 1 1 calc R . .
C51 C 0.4184(6) 0.2509(3) 0.5018(6) 0.099(3) Uani 1 1 d . . .
H51 H 0.4452 0.2661 0.4600 0.118 Uiso 1 1 calc R . .
C52 C 0.4423(5) 0.2127(2) 0.5130(5) 0.0729(19) Uani 1 1 d . . .
C53 C 0.2994(6) 0.1813(3) 0.6944(6) 0.122(3) Uani 1 1 d . . .
H53 H 0.3429 0.1580 0.7072 0.147 Uiso 1 1 calc R . .
C54 C 0.2970(7) 0.2019(3) 0.7872(7) 0.164(5) Uani 1 1 d . . .
H54A H 0.3619 0.2076 0.8206 0.246 Uiso 1 1 d R . .
H54B H 0.2631 0.1849 0.8233 0.246 Uiso 1 1 d R . .
H54C H 0.2612 0.2265 0.7737 0.246 Uiso 1 1 d R . .
C55 C 0.1963(7) 0.1655(4) 0.6548(7) 0.192(6) Uani 1 1 d . . .
H55A H 0.1539 0.1884 0.6427 0.289 Uiso 1 1 d R . .
H55B H 0.1735 0.1484 0.6985 0.289 Uiso 1 1 d R . .
H55C H 0.1956 0.1509 0.5989 0.289 Uiso 1 1 d R . .
C56 C 0.5070(5) 0.19558(19) 0.4561(4) 0.0745(19) Uani 1 1 d . . .
H56 H 0.5312 0.1699 0.4833 0.089 Uiso 1 1 calc R . .
C57 C 0.4541(6) 0.1874(2) 0.3590(4) 0.106(3) Uani 1 1 d . . .
H57A H 0.4122 0.1644 0.3580 0.158 Uiso 1 1 d R . .
H57B H 0.5012 0.1827 0.3202 0.158 Uiso 1 1 d R . .
H57C H 0.4149 0.2104 0.3373 0.158 Uiso 1 1 d R . .
C58 C 0.5962(5) 0.22185(19) 0.4523(5) 0.085(2) Uani 1 1 d . . .
H58A H 0.5754 0.2455 0.4172 0.128 Uiso 1 1 d R . .
H58B H 0.6414 0.2070 0.4232 0.128 Uiso 1 1 d R . .
H58C H 0.6280 0.2294 0.5129 0.128 Uiso 1 1 d R . .
F1 F 0.0755(4) 0.24348(11) 0.8684(4) 0.143(2) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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
C1 Ru1 C2 88.6(3) . . ?
C1 Ru1 C3 89.7(3) . . ?
C2 Ru1 C3 95.5(3) . . ?
C1 Ru1 Cl1 175.4(2) . . ?
C2 Ru1 Cl1 93.9(2) . . ?
C3 Ru1 Cl1 93.89(17) . . ?
C1 Ru1 Cl3 96.2(2) . . ?
C2 Ru1 Cl3 163.26(19) . . ?
C3 Ru1 Cl3 100.55(18) . . ?
Cl1 Ru1 Cl3 80.35(12) . . ?
C1 Ru1 Cl2 94.3(2) . . ?
C2 Ru1 Cl2 84.1(2) . . ?
C3 Ru1 Cl2 175.99(15) . . ?
Cl1 Ru1 Cl2 82.16(10) . . ?
Cl3 Ru1 Cl2 79.53(9) . . ?
C7 Ru2 C6 90.4(2) . . ?
C7 Ru2 C8 88.0(3) . . ?
C6 Ru2 C8 94.6(3) . . ?
C7 Ru2 Cl2 175.7(2) . . ?
C6 Ru2 Cl2 91.72(17) . . ?
C8 Ru2 Cl2 95.53(19) . . ?
C7 Ru2 Cl3 96.14(19) . . ?
C6 Ru2 Cl3 163.82(17) . . ?
C8 Ru2 Cl3 100.4(2) . . ?
Cl2 Ru2 Cl3 80.87(9) . . ?
C7 Ru2 Cl1 94.6(2) . . ?
C6 Ru2 Cl1 85.75(19) . . ?
C8 Ru2 Cl1 177.29(16) . . ?
Cl2 Ru2 Cl1 81.77(12) . . ?
Cl3 Ru2 Cl1 78.99(11) . . ?
Ru1 Cl1 Ru2 83.19(11) . . ?
Ru2 Cl2 Ru1 83.10(12) . . ?
Ru2 Cl3 Ru1 83.74(11) . . ?
C4 N1 C3 110.6(6) . . ?
C4 N1 C11 119.9(6) . . ?
C3 N1 C11 129.5(7) . . ?
C3 N2 C5 113.3(5) . . ?
C3 N2 C23 128.1(5) . . ?
C5 N2 C23 118.6(6) . . ?
C8 N3 C9 110.1(7) . . ?
C8 N3 C35 129.5(8) . . ?
C9 N3 C35 120.4(6) . . ?
C8 N4 C10 112.5(7) . . ?
C8 N4 C47 127.8(5) . . ?
C10 N4 C47 119.7(7) . . ?
O1 C1 Ru1 178.5(6) . . ?
O2 C2 Ru1 170.0(6) . . ?
N2 C3 N1 102.6(6) . . ?
N2 C3 Ru1 128.2(4) . . ?
N1 C3 Ru1 129.2(6) . . ?
C5 C4 N1 109.4(7) . . ?
C5 C4 H4 125.3 . . ?
N1 C4 H4 125.3 . . ?
C4 C5 N2 104.0(7) . . ?
C4 C5 H5 128.0 . . ?
N2 C5 H5 128.0 . . ?
O3 C6 Ru2 166.2(5) . . ?
O4 C7 Ru2 177.5(5) . . ?
N4 C8 N3 102.4(7) . . ?
N4 C8 Ru2 127.9(4) . . ?
N3 C8 Ru2 129.6(7) . . ?
C10 C9 N3 109.6(7) . . ?
C10 C9 H9 125.2 . . ?
N3 C9 H9 125.2 . . ?
C9 C10 N4 105.4(8) . . ?
C9 C10 H10 127.3 . . ?
N4 C10 H10 127.3 . . ?
C12A C11 C16 124.1(6) . . ?
C12A C11 N1 116.7(6) . . ?
C16 C11 N1 118.4(5) . . ?
C11 C12A C13 116.1(6) . . ?
C11 C12A C17 124.3(6) . . ?
C13 C12A C17 119.5(6) . . ?
C14 C13 C12A 120.0(6) . . ?
C14 C13 H13 120.0 . . ?
C12A C13 H13 120.0 . . ?
C13 C14 C15 122.5(7) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C16 120.3(7) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 116.9(6) . . ?
C15 C16 C20 119.2(7) . . ?
C11 C16 C20 123.9(7) . . ?
C12A C17 C18 113.2(6) . . ?
C12A C17 C19 111.6(7) . . ?
C18 C17 C19 110.1(6) . . ?
C12A C17 H17 107.2 . . ?
C18 C17 H17 107.2 . . ?
C19 C17 H17 107.2 . . ?
C17 C18 H18A 107.1 . . ?
C17 C18 H18B 108.0 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 113.2 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 111.2 . . ?
C17 C19 H19B 107.6 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.6 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C16 113.7(10) . . ?
C21 C20 C22 113.0(9) . . ?
C16 C20 C22 107.9(8) . . ?
C21 C20 H20 107.3 . . ?
C16 C20 H20 107.3 . . ?
C22 C20 H20 107.3 . . ?
C20 C21 H21A 110.2 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.3 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.4 . . ?
C20 C22 H22B 109.4 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.6 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 123.9(6) . . ?
C28 C23 N2 117.9(6) . . ?
C24 C23 N2 117.9(5) . . ?
C23 C24 C25 117.8(6) . . ?
C23 C24 C29 123.8(5) . . ?
C25 C24 C29 118.3(6) . . ?
C26 C25 C24 119.3(6) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C27 C26 C25 122.3(6) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C26 C27 C28 121.9(6) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C23 C28 C27 114.9(6) . . ?
C23 C28 C32 121.4(6) . . ?
C27 C28 C32 123.6(6) . . ?
C24 C29 C31 112.6(7) . . ?
C24 C29 C30 110.2(6) . . ?
C31 C29 C30 111.9(6) . . ?
C24 C29 H29 107.3 . . ?
C31 C29 H29 107.3 . . ?
C30 C29 H29 107.3 . . ?
C29 C30 H30A 107.8 . . ?
C29 C30 H30B 112.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 108.0 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 108.2 . . ?
C29 C31 H31B 113.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 106.7 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C28 113.0(6) . . ?
C34 C32 C33 109.3(6) . . ?
C28 C32 C33 108.7(6) . . ?
C34 C32 H32 108.6 . . ?
C28 C32 H32 108.6 . . ?
C33 C32 H32 108.6 . . ?
C32 C33 H33A 107.3 . . ?
C32 C33 H33B 113.2 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 107.8 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 110.6 . . ?
C32 C34 H34B 109.6 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 108.2 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 122.9(8) . . ?
C40 C35 N3 117.3(8) . . ?
C36 C35 N3 119.3(6) . . ?
C37 C36 C35 118.2(6) . . ?
C37 C36 C44 119.4(8) . . ?
C35 C36 C44 122.3(8) . . ?
C38 C37 C36 118.5(9) . . ?
C38 C37 H37 120.7 . . ?
C36 C37 H37 120.7 . . ?
C39 C38 C37 121.5(8) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C40 C39 C38 122.5(7) . . ?
C40 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C39 C40 C35 116.3(8) . . ?
C39 C40 C41 120.3(7) . . ?
C35 C40 C41 123.4(8) . . ?
C40 C41 C43 112.5(9) . . ?
C40 C41 C42 110.1(6) . . ?
C43 C41 C42 109.7(7) . . ?
C40 C41 H41 108.2 . . ?
C43 C41 H41 108.2 . . ?
C42 C41 H41 108.2 . . ?
C41 C42 H42A 104.9 . . ?
C41 C42 H42B 114.0 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.4 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 107.8 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 111.1 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C36 112.4(8) . . ?
C45 C44 C46 113.0(9) . . ?
C36 C44 C46 107.7(6) . . ?
C45 C44 H44 107.9 . . ?
C36 C44 H44 107.9 . . ?
C46 C44 H44 107.9 . . ?
C44 C45 H45A 110.0 . . ?
C44 C45 H45B 111.0 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 107.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 110.1 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 108.7 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 C48 122.2(8) . . ?
C52 C47 N4 119.1(6) . . ?
C48 C47 N4 118.0(7) . . ?
C47 C48 C49 114.8(8) . . ?
C47 C48 C53 119.9(9) . . ?
C49 C48 C53 125.2(9) . . ?
C50 C49 C48 118.6(9) . . ?
C50 C49 H49 120.7 . . ?
C48 C49 H49 120.7 . . ?
C51 C50 C49 123.6(10) . . ?
C51 C50 H50 118.2 . . ?
C49 C50 H50 118.2 . . ?
C50 C51 C52 121.4(9) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C51 C52 C47 119.2(7) . . ?
C51 C52 C56 118.2(7) . . ?
C47 C52 C56 122.6(7) . . ?
C48 C53 C55 112.4(8) . . ?
C48 C53 C54 114.0(8) . . ?
C55 C53 C54 108.9(7) . . ?
C48 C53 H53 107.1 . . ?
C55 C53 H53 107.1 . . ?
C54 C53 H53 107.1 . . ?
C53 C54 H54A 112.1 . . ?
C53 C54 H54B 109.4 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 106.8 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 106.8 . . ?
C53 C55 H55B 110.1 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 111.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 C57 112.6(6) . . ?
C52 C56 C58 112.6(5) . . ?
C57 C56 C58 108.6(6) . . ?
C52 C56 H56 107.6 . . ?
C57 C56 H56 107.6 . . ?
C58 C56 H56 107.6 . . ?
C56 C57 H57A 110.0 . . ?
C56 C57 H57B 109.9 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 108.6 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.3 . . ?
C56 C58 H58B 108.7 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 110.4 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 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 C1 1.877(6) . ?
Ru1 C2 1.893(6) . ?
Ru1 C3 2.095(8) . ?
Ru1 Cl1 2.434(3) . ?
Ru1 Cl3 2.465(3) . ?
Ru1 Cl2 2.506(4) . ?
Ru2 C7 1.867(6) . ?
Ru2 C6 1.885(6) . ?
Ru2 C8 2.075(8) . ?
Ru2 Cl2 2.446(3) . ?
Ru2 Cl3 2.456(3) . ?
Ru2 Cl1 2.513(3) . ?
N1 C4 1.373(10) . ?
N1 C3 1.378(7) . ?
N1 C11 1.486(8) . ?
N2 C3 1.365(8) . ?
N2 C5 1.395(8) . ?
N2 C23 1.456(7) . ?
N3 C8 1.378(8) . ?
N3 C9 1.406(10) . ?
N3 C35 1.443(10) . ?
N4 C8 1.374(9) . ?
N4 C10 1.409(8) . ?
N4 C47 1.442(9) . ?
O1 C1 1.129(6) . ?
O2 C2 1.117(6) . ?
O3 C6 1.146(6) . ?
O4 C7 1.144(6) . ?
C4 C5 1.344(10) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C9 C10 1.299(12) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12A 1.391(8) . ?
C11 C16 1.396(10) . ?
C12A C13 1.406(9) . ?
C12A C17 1.510(9) . ?
C13 C14 1.363(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.366(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(10) . ?
C15 H15 0.9500 . ?
C16 C20 1.551(9) . ?
C17 C18 1.547(11) . ?
C17 C19 1.561(9) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.499(17) . ?
C20 C22 1.565(14) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.387(8) . ?
C23 C24 1.390(8) . ?
C24 C25 1.391(8) . ?
C24 C29 1.516(9) . ?
C25 C26 1.353(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.351(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.403(9) . ?
C27 H27 0.9500 . ?
C28 C32 1.537(9) . ?
C29 C31 1.521(10) . ?
C29 C30 1.534(10) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.536(9) . ?
C32 C33 1.540(10) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.409(8) . ?
C35 C36 1.410(11) . ?
C36 C37 1.401(12) . ?
C36 C44 1.550(9) . ?
C37 C38 1.391(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.363(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.479(12) . ?
C41 C43 1.516(10) . ?
C41 C42 1.559(12) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.534(13) . ?
C44 C46 1.560(11) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C52 1.395(9) . ?
C47 C48 1.436(10) . ?
C48 C49 1.453(12) . ?
C48 C53 1.519(11) . ?
C49 C50 1.383(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.327(12) . ?
C50 H50 0.9500 . ?
C51 C52 1.345(10) . ?
C51 H51 0.9500 . ?
C52 C56 1.488(9) . ?
C53 C55 1.562(11) . ?
C53 C54 1.577(11) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.547(9) . ?
C56 C58 1.553(8) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 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
C2 Ru1 Cl1 Ru2 -122.6(2) . . . . ?
C3 Ru1 Cl1 Ru2 141.67(17) . . . . ?
Cl3 Ru1 Cl1 Ru2 41.61(8) . . . . ?
Cl2 Ru1 Cl1 Ru2 -39.03(6) . . . . ?
C7 Ru2 Cl1 Ru1 -137.39(18) . . . . ?
C6 Ru2 Cl1 Ru1 132.57(18) . . . . ?
Cl2 Ru2 Cl1 Ru1 40.21(6) . . . . ?
Cl3 Ru2 Cl1 Ru1 -42.02(7) . . . . ?
C6 Ru2 Cl2 Ru1 -124.31(17) . . . . ?
C8 Ru2 Cl2 Ru1 140.9(2) . . . . ?
Cl3 Ru2 Cl2 Ru1 41.23(6) . . . . ?
Cl1 Ru2 Cl2 Ru1 -38.85(8) . . . . ?
C1 Ru1 Cl2 Ru2 -136.77(17) . . . . ?
C2 Ru1 Cl2 Ru2 135.06(18) . . . . ?
Cl1 Ru1 Cl2 Ru2 40.32(6) . . . . ?
Cl3 Ru1 Cl2 Ru2 -41.25(8) . . . . ?
C7 Ru2 Cl3 Ru1 134.9(2) . . . . ?
C6 Ru2 Cl3 Ru1 21.6(6) . . . . ?
C8 Ru2 Cl3 Ru1 -136.00(17) . . . . ?
Cl2 Ru2 Cl3 Ru1 -42.00(8) . . . . ?
Cl1 Ru2 Cl3 Ru1 41.32(7) . . . . ?
C1 Ru1 Cl3 Ru2 134.2(2) . . . . ?
C2 Ru1 Cl3 Ru2 28.2(6) . . . . ?
C3 Ru1 Cl3 Ru2 -134.93(15) . . . . ?
Cl1 Ru1 Cl3 Ru2 -42.74(9) . . . . ?
Cl2 Ru1 Cl3 Ru2 40.99(5) . . . . ?
C1 Ru1 C2 O2 -94(3) . . . . ?
C3 Ru1 C2 O2 176(3) . . . . ?
Cl1 Ru1 C2 O2 82(3) . . . . ?
Cl3 Ru1 C2 O2 13(3) . . . . ?
Cl2 Ru1 C2 O2 1(3) . . . . ?
C5 N2 C3 N1 -0.2(7) . . . . ?
C23 N2 C3 N1 178.8(5) . . . . ?
C5 N2 C3 Ru1 176.6(4) . . . . ?
C23 N2 C3 Ru1 -4.4(9) . . . . ?
C4 N1 C3 N2 1.8(7) . . . . ?
C11 N1 C3 N2 -178.5(5) . . . . ?
C4 N1 C3 Ru1 -175.0(5) . . . . ?
C11 N1 C3 Ru1 4.7(9) . . . . ?
C1 Ru1 C3 N2 -88.1(5) . . . . ?
C2 Ru1 C3 N2 0.5(5) . . . . ?
Cl1 Ru1 C3 N2 94.8(5) . . . . ?
Cl3 Ru1 C3 N2 175.7(5) . . . . ?
C1 Ru1 C3 N1 87.9(5) . . . . ?
C2 Ru1 C3 N1 176.5(5) . . . . ?
Cl1 Ru1 C3 N1 -89.3(5) . . . . ?
Cl3 Ru1 C3 N1 -8.4(5) . . . . ?
C3 N1 C4 C5 -2.8(9) . . . . ?
C11 N1 C4 C5 177.4(6) . . . . ?
N1 C4 C5 N2 2.5(9) . . . . ?
C3 N2 C5 C4 -1.5(8) . . . . ?
C23 N2 C5 C4 179.4(6) . . . . ?
C7 Ru2 C6 O3 -95(2) . . . . ?
C8 Ru2 C6 O3 177(2) . . . . ?
Cl2 Ru2 C6 O3 81(2) . . . . ?
Cl3 Ru2 C6 O3 19(3) . . . . ?
Cl1 Ru2 C6 O3 -1(2) . . . . ?
C10 N4 C8 N3 -1.9(7) . . . . ?
C47 N4 C8 N3 179.3(6) . . . . ?
C10 N4 C8 Ru2 174.5(4) . . . . ?
C47 N4 C8 Ru2 -4.4(9) . . . . ?
C9 N3 C8 N4 0.1(7) . . . . ?
C35 N3 C8 N4 -176.9(6) . . . . ?
C9 N3 C8 Ru2 -176.2(5) . . . . ?
C35 N3 C8 Ru2 6.9(10) . . . . ?
C7 Ru2 C8 N4 -87.5(6) . . . . ?
C6 Ru2 C8 N4 2.7(6) . . . . ?
Cl2 Ru2 C8 N4 94.9(5) . . . . ?
Cl3 Ru2 C8 N4 176.6(5) . . . . ?
C7 Ru2 C8 N3 87.9(5) . . . . ?
C6 Ru2 C8 N3 178.1(5) . . . . ?
Cl2 Ru2 C8 N3 -89.7(5) . . . . ?
Cl3 Ru2 C8 N3 -8.0(5) . . . . ?
C8 N3 C9 C10 1.9(9) . . . . ?
C35 N3 C9 C10 179.1(7) . . . . ?
N3 C9 C10 N4 -2.9(9) . . . . ?
C8 N4 C10 C9 3.1(9) . . . . ?
C47 N4 C10 C9 -178.0(7) . . . . ?
C4 N1 C11 C12A -81.4(8) . . . . ?
C3 N1 C11 C12A 99.0(9) . . . . ?
C4 N1 C11 C16 88.9(9) . . . . ?
C3 N1 C11 C16 -90.7(8) . . . . ?
C16 C11 C12A C13 0.8(13) . . . . ?
N1 C11 C12A C13 170.5(7) . . . . ?
C16 C11 C12A C17 -176.5(8) . . . . ?
N1 C11 C12A C17 -6.8(11) . . . . ?
C11 C12A C13 C14 -0.5(13) . . . . ?
C17 C12A C13 C14 177.0(9) . . . . ?
C12A C13 C14 C15 -0.2(16) . . . . ?
C13 C14 C15 C16 0.7(18) . . . . ?
C14 C15 C16 C11 -0.4(16) . . . . ?
C14 C15 C16 C20 -178.2(10) . . . . ?
C12A C11 C16 C15 -0.4(14) . . . . ?
N1 C11 C16 C15 -169.9(8) . . . . ?
C12A C11 C16 C20 177.3(9) . . . . ?
N1 C11 C16 C20 7.8(13) . . . . ?
C11 C12A C17 C18 106.7(8) . . . . ?
C13 C12A C17 C18 -70.6(10) . . . . ?
C11 C12A C17 C19 -128.4(8) . . . . ?
C13 C12A C17 C19 54.3(10) . . . . ?
C15 C16 C20 C21 -50.0(12) . . . . ?
C11 C16 C20 C21 132.3(10) . . . . ?
C15 C16 C20 C22 76.1(14) . . . . ?
C11 C16 C20 C22 -101.6(11) . . . . ?
C3 N2 C23 C28 -90.8(8) . . . . ?
C5 N2 C23 C28 88.1(7) . . . . ?
C3 N2 C23 C24 95.1(7) . . . . ?
C5 N2 C23 C24 -86.0(8) . . . . ?
C28 C23 C24 C25 1.3(10) . . . . ?
N2 C23 C24 C25 175.0(6) . . . . ?
C28 C23 C24 C29 -176.6(7) . . . . ?
N2 C23 C24 C29 -2.9(10) . . . . ?
C23 C24 C25 C26 -1.5(10) . . . . ?
C29 C24 C25 C26 176.5(7) . . . . ?
C24 C25 C26 C27 0.8(11) . . . . ?
C25 C26 C27 C28 0.1(11) . . . . ?
C24 C23 C28 C27 -0.4(10) . . . . ?
N2 C23 C28 C27 -174.1(6) . . . . ?
C24 C23 C28 C32 175.9(6) . . . . ?
N2 C23 C28 C32 2.2(9) . . . . ?
C26 C27 C28 C23 -0.3(10) . . . . ?
C26 C27 C28 C32 -176.6(6) . . . . ?
C23 C24 C29 C31 100.1(8) . . . . ?
C25 C24 C29 C31 -77.7(8) . . . . ?
C23 C24 C29 C30 -134.1(7) . . . . ?
C25 C24 C29 C30 48.0(9) . . . . ?
C23 C28 C32 C34 140.3(7) . . . . ?
C27 C28 C32 C34 -43.7(10) . . . . ?
C23 C28 C32 C33 -98.2(8) . . . . ?
C27 C28 C32 C33 77.7(9) . . . . ?
C8 N3 C35 C40 94.9(9) . . . . ?
C9 N3 C35 C40 -81.7(8) . . . . ?
C8 N3 C35 C36 -93.0(8) . . . . ?
C9 N3 C35 C36 90.3(9) . . . . ?
C40 C35 C36 C37 -0.5(13) . . . . ?
N3 C35 C36 C37 -172.0(8) . . . . ?
C40 C35 C36 C44 175.1(7) . . . . ?
N3 C35 C36 C44 3.5(12) . . . . ?
C35 C36 C37 C38 0.7(14) . . . . ?
C44 C36 C37 C38 -175.0(9) . . . . ?
C36 C37 C38 C39 -0.7(16) . . . . ?
C37 C38 C39 C40 0.6(17) . . . . ?
C38 C39 C40 C35 -0.3(14) . . . . ?
C38 C39 C40 C41 -179.9(9) . . . . ?
C36 C35 C40 C39 0.3(13) . . . . ?
N3 C35 C40 C39 172.0(7) . . . . ?
C36 C35 C40 C41 179.8(8) . . . . ?
N3 C35 C40 C41 -8.4(11) . . . . ?
C39 C40 C41 C43 49.9(10) . . . . ?
C35 C40 C41 C43 -129.6(8) . . . . ?
C39 C40 C41 C42 -72.7(11) . . . . ?
C35 C40 C41 C42 107.8(9) . . . . ?
C37 C36 C44 C45 -53.9(10) . . . . ?
C35 C36 C44 C45 130.6(9) . . . . ?
C37 C36 C44 C46 71.2(13) . . . . ?
C35 C36 C44 C46 -104.3(10) . . . . ?
C8 N4 C47 C52 98.4(8) . . . . ?
C10 N4 C47 C52 -80.4(8) . . . . ?
C8 N4 C47 C48 -91.0(8) . . . . ?
C10 N4 C47 C48 90.2(8) . . . . ?
C52 C47 C48 C49 -2.8(10) . . . . ?
N4 C47 C48 C49 -173.2(6) . . . . ?
C52 C47 C48 C53 177.1(6) . . . . ?
N4 C47 C48 C53 6.7(10) . . . . ?
C47 C48 C49 C50 0.2(12) . . . . ?
C53 C48 C49 C50 -179.7(8) . . . . ?
C48 C49 C50 C51 1.0(15) . . . . ?
C49 C50 C51 C52 0.5(16) . . . . ?
C50 C51 C52 C47 -3.1(12) . . . . ?
C50 C51 C52 C56 177.4(8) . . . . ?
C48 C47 C52 C51 4.4(10) . . . . ?
N4 C47 C52 C51 174.6(6) . . . . ?
C48 C47 C52 C56 -176.2(6) . . . . ?
N4 C47 C52 C56 -6.0(10) . . . . ?
C47 C48 C53 C55 -99.3(10) . . . . ?
C49 C48 C53 C55 80.6(11) . . . . ?
C47 C48 C53 C54 136.2(8) . . . . ?
C49 C48 C53 C54 -43.9(12) . . . . ?
C51 C52 C56 C57 -76.3(8) . . . . ?
C47 C52 C56 C57 104.3(8) . . . . ?
C51 C52 C56 C58 46.9(9) . . . . ?
C47 C52 C56 C58 -132.6(7) . . . . ?
