#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/31/2203152.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2203152
loop_
_publ_author_name
'Kooijman, Huub'
'Hotze, Anna C. G.'
'Caspers, Sabrine E.'
'Haasnoot, Jaap G.'
'Reedijk, Jan'
'Spek, Anthony L.'
_publ_section_title
;
 α-Dichlorobis(2-phenylazo-4,6-dimethylpyridine)ruthenium(II)
 chloroform solvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m247
_journal_page_last               m249
_journal_paper_doi               10.1107/S1600536804001618
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ru Cl2 (C13 H13 N3)2]'
_chemical_formula_moiety         'C26 H26 Cl2 N6 Ru'
_chemical_formula_sum            'C26 H26 Cl2 N6 Ru'
_chemical_formula_weight         594.50
_chemical_name_systematic
;
α-Dichlorobis(2-phenylazo-4,6-dimethylpyridine)ruthenium(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 107.295(9)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   26.986(3)
_cell_length_b                   18.412(3)
_cell_length_c                   17.365(2)
_cell_measurement_reflns_used    1772
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     8238.0(19)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            85875
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.722
_refine_diff_density_min         -2.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         9406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fₒ²)+(0.0416P)²+9.95P] where P = (Fₒ²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                7787
_reflns_number_total             9406
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6402.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2203152
_cod_database_fobs_code          2203152
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Ru1 0.322050(10) 0.339040(10) 0.213680(10) 0.02000(10) Uani . . 1.000 Ru
Cl11 0.25784(2) 0.41923(3) 0.12513(4) 0.0302(2) Uani . . 1.000 Cl
Cl12 0.37120(2) 0.34052(3) 0.11711(4) 0.0285(2) Uani . . 1.000 Cl
N1 0.26205(7) 0.26395(10) 0.16828(11) 0.0216(6) Uani . . 1.000 N
N7 0.23283(8) 0.32235(11) 0.26831(12) 0.0252(6) Uani . . 1.000 N
N8 0.27903(7) 0.34858(10) 0.28681(11) 0.0212(6) Uani . . 1.000 N
N21 0.38330(7) 0.40865(10) 0.27259(12) 0.0244(6) Uani . . 1.000 N
N27 0.42217(8) 0.29365(11) 0.31121(13) 0.0279(6) Uani . . 1.000 N
N28 0.37513(7) 0.27183(10) 0.27823(11) 0.0225(6) Uani . . 1.000 N
C2 0.22332(9) 0.27543(12) 0.20247(14) 0.0231(7) Uani . . 1.000 C
C3 0.17576(9) 0.23978(13) 0.17944(14) 0.0265(7) Uani . . 1.000 C
C4 0.16558(9) 0.19081(13) 0.11584(14) 0.0252(7) Uani . . 1.000 C
C5 0.20560(9) 0.17798(12) 0.08260(14) 0.0244(7) Uani . . 1.000 C
C6 0.25334(9) 0.21258(12) 0.10976(14) 0.0225(7) Uani . . 1.000 C
C9 0.29129(9) 0.39526(12) 0.35622(14) 0.0235(7) Uani . . 1.000 C
C10 0.25719(10) 0.44962(13) 0.36203(16) 0.0312(8) Uani . . 1.000 C
C11 0.27019(11) 0.49440(14) 0.42929(18) 0.0390(9) Uani . . 1.000 C
C12 0.31618(11) 0.48475(15) 0.48949(17) 0.0386(9) Uani . . 1.000 C
C13 0.34949(11) 0.43003(15) 0.48314(16) 0.0370(8) Uani . . 1.000 C
C14 0.33770(10) 0.38551(14) 0.41584(15) 0.0304(8) Uani . . 1.000 C
C15 0.11421(10) 0.15292(14) 0.08490(16) 0.0317(8) Uani . . 1.000 C
C16 0.29607(9) 0.19217(13) 0.07563(15) 0.0284(7) Uani . . 1.000 C
C22 0.42705(9) 0.36857(13) 0.30715(15) 0.0280(8) Uani . . 1.000 C
C23 0.47581(10) 0.39748(15) 0.34260(17) 0.0361(9) Uani . . 1.000 C
C24 0.48202(11) 0.47247(16) 0.34391(18) 0.0394(9) Uani . . 1.000 C
C25 0.43798(11) 0.51302(14) 0.30943(17) 0.0357(9) Uani . . 1.000 C
C26 0.38923(10) 0.48199(13) 0.27481(15) 0.0283(8) Uani . . 1.000 C
C29 0.36986(9) 0.19424(12) 0.28346(14) 0.0246(7) Uani . . 1.000 C
C30 0.40747(11) 0.14906(14) 0.26936(16) 0.0350(8) Uani . . 1.000 C
C31 0.40150(12) 0.07447(15) 0.27165(18) 0.0452(10) Uani . . 1.000 C
C32 0.35885(13) 0.04530(15) 0.28932(18) 0.0466(10) Uani . . 1.000 C
C33 0.32204(11) 0.09064(14) 0.30464(17) 0.0391(9) Uani . . 1.000 C
C34 0.32713(10) 0.16539(13) 0.30108(15) 0.0310(8) Uani . . 1.000 C
C35 0.53352(11) 0.50750(18) 0.3821(2) 0.0529(11) Uani . . 1.000 C
C36 0.34357(11) 0.52898(14) 0.23912(17) 0.0381(9) Uani . . 1.000 C
Ru2 0.00000 0.297220(10) 0.25000 0.02090(10) Uani . . 1.000 Ru
Cl21 0.06475(2) 0.20301(3) 0.26914(4) 0.0325(2) Uani . . 1.000 Cl
N41 0.01225(8) 0.30473(10) 0.13689(12) 0.0245(6) Uani . . 1.000 N
N47 0.08304(7) 0.37383(10) 0.21649(12) 0.0258(6) Uani . . 1.000 N
N48 0.05748(7) 0.36711(10) 0.26807(12) 0.0241(6) Uani . . 1.000 N
C42 0.05831(9) 0.33954(12) 0.14414(15) 0.0256(7) Uani . . 1.000 C
C43 0.07935(10) 0.34828(13) 0.08093(16) 0.0312(8) Uani . . 1.000 C
C44 0.05251(11) 0.32326(14) 0.00496(16) 0.0344(9) Uani . . 1.000 C
C45 0.00475(11) 0.29090(14) -0.00317(16) 0.0344(8) Uani . . 1.000 C
C46 -0.01454(10) 0.28157(13) 0.06220(15) 0.0305(8) Uani . . 1.000 C
C49 0.07966(10) 0.40673(13) 0.34226(14) 0.0277(7) Uani . . 1.000 C
C50 0.13250(11) 0.40437(16) 0.37956(17) 0.0392(9) Uani . . 1.000 C
C51 0.15249(13) 0.44064(18) 0.45301(19) 0.0516(11) Uani . . 1.000 C
C52 0.11999(14) 0.47843(18) 0.48650(18) 0.0520(10) Uani . . 1.000 C
C53 0.06765(13) 0.48160(16) 0.44790(18) 0.0461(10) Uani . . 1.000 C
C54 0.04677(11) 0.44544(13) 0.37515(16) 0.0333(8) Uani . . 1.000 C
C55 0.07282(14) 0.33020(17) -0.06648(19) 0.0495(11) Uani . . 1.000 C
C56 -0.06607(11) 0.24586(18) 0.04906(17) 0.0458(10) Uani . . 1.000 C
H3 0.15070 0.24880 0.20680 0.0320 Uiso calc R 1.000 H
H5 0.20010 0.14420 0.03960 0.0290 Uiso calc R 1.000 H
H10 0.22540 0.45620 0.32060 0.0370 Uiso calc R 1.000 H
H11 0.24710 0.53210 0.43380 0.0470 Uiso calc R 1.000 H
H12 0.32490 0.51580 0.53530 0.0460 Uiso calc R 1.000 H
H13 0.38090 0.42270 0.52530 0.0440 Uiso calc R 1.000 H
H14 0.36130 0.34880 0.41080 0.0370 Uiso calc R 1.000 H
H15A 0.09200 0.16640 0.11810 0.0480 Uiso calc R 1.000 H
H15B 0.11970 0.10020 0.08750 0.0480 Uiso calc R 1.000 H
H15C 0.09750 0.16740 0.02890 0.0480 Uiso calc R 1.000 H
H16A 0.31160 0.23630 0.06110 0.0430 Uiso calc R 1.000 H
H16B 0.28210 0.16210 0.02750 0.0430 Uiso calc R 1.000 H
H16C 0.32260 0.16470 0.11590 0.0430 Uiso calc R 1.000 H
H23 0.50460 0.36660 0.36570 0.0430 Uiso calc R 1.000 H
H25 0.44100 0.56440 0.30920 0.0430 Uiso calc R 1.000 H
H30 0.43700 0.16920 0.25820 0.0420 Uiso calc R 1.000 H
H31 0.42670 0.04320 0.26110 0.0540 Uiso calc R 1.000 H
H32 0.35490 -0.00590 0.29090 0.0560 Uiso calc R 1.000 H
H33 0.29310 0.07050 0.31770 0.0470 Uiso calc R 1.000 H
H34 0.30150 0.19650 0.31060 0.0370 Uiso calc R 1.000 H
H35A 0.53730 0.51770 0.43900 0.0790 Uiso calc R 1.000 H
H35B 0.53570 0.55300 0.35410 0.0790 Uiso calc R 1.000 H
H35C 0.56130 0.47470 0.37840 0.0790 Uiso calc R 1.000 H
H36A 0.32970 0.51880 0.18130 0.0570 Uiso calc R 1.000 H
H36B 0.35400 0.58010 0.24700 0.0570 Uiso calc R 1.000 H
H36C 0.31680 0.51910 0.26550 0.0570 Uiso calc R 1.000 H
H43 0.11210 0.37140 0.08980 0.0370 Uiso calc R 1.000 H
H45 -0.01540 0.27460 -0.05490 0.0410 Uiso calc R 1.000 H
H50 0.15480 0.37870 0.35580 0.0470 Uiso calc R 1.000 H
H51 0.18870 0.43920 0.48000 0.0620 Uiso calc R 1.000 H
H52 0.13390 0.50250 0.53670 0.0620 Uiso calc R 1.000 H
H53 0.04560 0.50860 0.47100 0.0550 Uiso calc R 1.000 H
H54 0.01050 0.44720 0.34840 0.0400 Uiso calc R 1.000 H
H55A 0.10160 0.36490 -0.05400 0.0740 Uiso calc R 1.000 H
H55B 0.04500 0.34750 -0.11320 0.0740 Uiso calc R 1.000 H
H55C 0.08510 0.28270 -0.07880 0.0740 Uiso calc R 1.000 H
H56A -0.06110 0.19770 0.07430 0.0690 Uiso calc R 1.000 H
H56B -0.08320 0.24080 -0.00890 0.0690 Uiso calc R 1.000 H
H56C -0.08770 0.27560 0.07320 0.0690 Uiso calc R 1.000 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.2594 0.8363 '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'
Cl Cl 0.1484 0.1585 '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'
C C 0.0033 0.0016 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl11 Ru1 Cl12 . . 89.39(2) yes
Cl11 Ru1 N1 . . 80.67(5) yes
Cl11 Ru1 N8 . . 84.73(6) yes
Cl11 Ru1 N21 . . 104.24(5) yes
Cl11 Ru1 N28 . . 175.88(6) yes
Cl12 Ru1 N1 . . 105.49(5) yes
Cl12 Ru1 N8 . . 173.50(6) yes
Cl12 Ru1 N21 . . 79.47(6) yes
Cl12 Ru1 N28 . . 86.90(6) yes
N1 Ru1 N8 . . 76.33(8) yes
N1 Ru1 N21 . . 173.22(7) yes
N1 Ru1 N28 . . 98.58(8) yes
N8 Ru1 N21 . . 99.27(8) yes
N8 Ru1 N28 . . 99.06(8) yes
N21 Ru1 N28 . . 76.85(8) yes
Cl21 Ru2 N41 . . 82.34(6) yes
Cl21 Ru2 N48 . . 86.79(6) yes
Cl21 Ru2 Cl21 . 2_555 88.13(2) yes
Cl21 Ru2 N41 . 2_555 103.20(6) yes
Cl21 Ru2 N48 . 2_555 174.89(6) yes
N41 Ru2 N48 . . 76.66(8) yes
N41 Ru2 N41 . 2_555 172.41(7) yes
N41 Ru2 N48 . 2_555 98.29(8) yes
N48 Ru2 N48 . 2_555 98.30(8) yes
N41 Ru2 N48 2_555 . 98.29(8) no
N41 Ru2 N48 2_555 2_555 76.66(8) no
Cl21 Ru2 N48 2_555 . 174.89(6) no
Cl21 Ru2 N41 2_555 . 103.20(6) no
Cl21 Ru2 N41 2_555 2_555 82.34(6) no
Cl21 Ru2 N48 2_555 2_555 86.79(6) no
Ru1 N1 C2 . . 109.90(14) no
Ru1 N1 C6 . . 133.15(16) no
C2 N1 C6 . . 116.7(2) no
N8 N7 C2 . . 111.5(2) no
Ru1 N8 N7 . . 121.32(15) no
Ru1 N8 C9 . . 124.21(16) no
N7 N8 C9 . . 113.50(19) no
Ru1 N21 C22 . . 109.60(15) no
Ru1 N21 C26 . . 133.53(17) no
C22 N21 C26 . . 116.4(2) no
N28 N27 C22 . . 112.4(2) no
Ru1 N28 C29 . . 126.12(15) no
Ru1 N28 N27 . . 120.61(15) no
N27 N28 C29 . . 112.50(19) no
Ru2 N41 C42 . . 109.69(15) no
Ru2 N41 C46 . . 133.73(18) no
C42 N41 C46 . . 116.6(2) no
N48 N47 C42 . . 111.90(19) no
Ru2 N48 C49 . . 124.74(16) no
N47 N48 C49 . . 113.92(19) no
Ru2 N48 N47 . . 120.76(15) no
N7 C2 C3 . . 117.2(2) no
N1 C2 C3 . . 124.3(2) no
N1 C2 N7 . . 118.4(2) no
C2 C3 C4 . . 118.9(2) no
C5 C4 C15 . . 121.5(2) no
C3 C4 C5 . . 116.6(2) no
C3 C4 C15 . . 122.0(2) no
C4 C5 C6 . . 122.6(2) no
C5 C6 C16 . . 119.9(2) no
N1 C6 C5 . . 120.7(2) no
N1 C6 C16 . . 119.4(2) no
N8 C9 C14 . . 118.9(2) no
C10 C9 C14 . . 121.0(2) no
N8 C9 C10 . . 120.1(2) no
C9 C10 C11 . . 119.0(2) no
C10 C11 C12 . . 120.6(3) no
C11 C12 C13 . . 119.8(3) no
C12 C13 C14 . . 120.6(3) no
C9 C14 C13 . . 119.1(2) no
N21 C22 N27 . . 118.3(2) no
N21 C22 C23 . . 124.7(2) no
N27 C22 C23 . . 116.8(2) no
C22 C23 C24 . . 118.9(3) no
C23 C24 C25 . . 116.5(3) no
C23 C24 C35 . . 121.8(3) no
C25 C24 C35 . . 121.7(3) no
C24 C25 C26 . . 123.0(2) no
N21 C26 C25 . . 120.5(2) no
N21 C26 C36 . . 119.5(2) no
C25 C26 C36 . . 120.1(2) no
C30 C29 C34 . . 120.6(2) no
N28 C29 C34 . . 119.9(2) no
N28 C29 C30 . . 119.4(2) no
C29 C30 C31 . . 119.4(3) no
C30 C31 C32 . . 120.2(3) no
C31 C32 C33 . . 120.0(3) no
C32 C33 C34 . . 120.3(3) no
C29 C34 C33 . . 119.4(2) no
C4 C3 H3 . . 120.64 no
C2 C3 H3 . . 120.49 no
C6 C5 H5 . . 118.71 no
C4 C5 H5 . . 118.67 no
C9 C10 H10 . . 120.52 no
C11 C10 H10 . . 120.51 no
C10 C11 H11 . . 119.68 no
C12 C11 H11 . . 119.77 no
C11 C12 H12 . . 120.07 no
C13 C12 H12 . . 120.14 no
C14 C13 H13 . . 119.63 no
C12 C13 H13 . . 119.75 no
C13 C14 H14 . . 120.43 no
C9 C14 H14 . . 120.49 no
C4 C15 H15A . . 109.46 no
C4 C15 H15B . . 109.43 no
C4 C15 H15C . . 109.41 no
H15A C15 H15B . . 109.53 no
H15A C15 H15C . . 109.50 no
H15B C15 H15C . . 109.49 no
C6 C16 H16A . . 109.46 no
C6 C16 H16C . . 109.48 no
H16A C16 H16B . . 109.52 no
C6 C16 H16B . . 109.52 no
H16B C16 H16C . . 109.35 no
H16A C16 H16C . . 109.50 no
C22 C23 H23 . . 120.54 no
C24 C23 H23 . . 120.53 no
C24 C25 H25 . . 118.47 no
C26 C25 H25 . . 118.49 no
C31 C30 H30 . . 120.33 no
C29 C30 H30 . . 120.23 no
C30 C31 H31 . . 119.98 no
C32 C31 H31 . . 119.85 no
C33 C32 H32 . . 120.03 no
C31 C32 H32 . . 119.94 no
C34 C33 H33 . . 119.81 no
C32 C33 H33 . . 119.90 no
C29 C34 H34 . . 120.32 no
C33 C34 H34 . . 120.27 no
H35A C35 H35B . . 109.44 no
H35A C35 H35C . . 109.37 no
C24 C35 H35A . . 109.49 no
C24 C35 H35B . . 109.49 no
C24 C35 H35C . . 109.47 no
H35B C35 H35C . . 109.56 no
C26 C36 H36A . . 109.49 no
C26 C36 H36B . . 109.49 no
C26 C36 H36C . . 109.43 no
H36A C36 H36B . . 109.46 no
H36A C36 H36C . . 109.46 no
H36B C36 H36C . . 109.50 no
N41 C42 N47 . . 118.4(2) no
N41 C42 C43 . . 123.7(2) no
N47 C42 C43 . . 117.7(2) no
C42 C43 C44 . . 119.7(3) no
C43 C44 C45 . . 116.6(3) no
C43 C44 C55 . . 122.9(3) no
C45 C44 C55 . . 120.5(3) no
C44 C45 C46 . . 122.0(2) no
N41 C46 C45 . . 121.3(2) no
N41 C46 C56 . . 119.6(2) no
C45 C46 C56 . . 119.1(2) no
N48 C49 C50 . . 119.9(2) no
N48 C49 C54 . . 118.7(2) no
C50 C49 C54 . . 121.4(2) no
C49 C50 C51 . . 118.5(3) no
C50 C51 C52 . . 120.4(3) no
C51 C52 C53 . . 120.5(3) no
C52 C53 C54 . . 120.2(3) no
C49 C54 C53 . . 119.0(3) no
C42 C43 H43 . . 120.20 no
C44 C43 H43 . . 120.12 no
C44 C45 H45 . . 119.00 no
C46 C45 H45 . . 118.96 no
C49 C50 H50 . . 120.73 no
C51 C50 H50 . . 120.74 no
C50 C51 H51 . . 119.86 no
C52 C51 H51 . . 119.78 no
C51 C52 H52 . . 119.73 no
C53 C52 H52 . . 119.78 no
C52 C53 H53 . . 119.89 no
C54 C53 H53 . . 119.88 no
C49 C54 H54 . . 120.54 no
C53 C54 H54 . . 120.51 no
C44 C55 H55A . . 109.43 no
C44 C55 H55B . . 109.46 no
C44 C55 H55C . . 109.50 no
H55A C55 H55B . . 109.46 no
H55A C55 H55C . . 109.44 no
H55B C55 H55C . . 109.53 no
C46 C56 H56A . . 109.42 no
C46 C56 H56B . . 109.43 no
C46 C56 H56C . . 109.54 no
H56A C56 H56B . . 109.48 no
H56A C56 H56C . . 109.49 no
H56B C56 H56C . . 109.47 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 Cl11 . 2.4417(7) yes
Ru1 Cl12 . 2.4279(8) yes
Ru1 N1 . 2.0966(19) yes
Ru1 N8 . 1.967(2) yes
Ru1 N21 . 2.101(2) yes
Ru1 N28 . 1.9712(19) yes
Ru2 Cl21 . 2.4139(7) yes
Ru2 N41 . 2.091(2) yes
Ru2 N48 . 1.968(2) yes
Ru2 Cl21 2_555 2.4139(7) no
Ru2 N41 2_555 2.091(2) no
Ru2 N48 2_555 1.968(2) no
N1 C6 . 1.357(3) no
N1 C2 . 1.363(3) no
N7 C2 . 1.395(3) no
N7 N8 . 1.286(3) no
N8 C9 . 1.437(3) no
N21 C26 . 1.359(3) no
N21 C22 . 1.370(3) no
N27 N28 . 1.292(3) no
N27 C22 . 1.390(3) no
N28 C29 . 1.441(3) no
N41 C42 . 1.371(3) no
N41 C46 . 1.353(3) no
N47 C42 . 1.387(3) no
N47 N48 . 1.289(3) no
N48 C49 . 1.446(3) no
C2 C3 . 1.390(3) no
C3 C4 . 1.388(3) no
C4 C5 . 1.388(4) no
C4 C15 . 1.501(4) no
C5 C6 . 1.388(3) no
C6 C16 . 1.493(4) no
C9 C14 . 1.379(4) no
C9 C10 . 1.384(4) no
C10 C11 . 1.387(4) no
C11 C12 . 1.376(4) no
C12 C13 . 1.376(4) no
C13 C14 . 1.385(4) no
C22 C23 . 1.383(4) no
C23 C24 . 1.390(4) no
C24 C35 . 1.496(4) no
C24 C25 . 1.380(4) no
C25 C26 . 1.396(4) no
C26 C36 . 1.482(4) no
C29 C30 . 1.389(4) no
C29 C34 . 1.384(4) no
C30 C31 . 1.385(4) no
C31 C32 . 1.385(5) no
C32 C33 . 1.383(4) no
C33 C34 . 1.386(4) no
C3 H3 . 0.9496 no
C5 H5 . 0.9490 no
C10 H10 . 0.9493 no
C11 H11 . 0.9514 no
C12 H12 . 0.9506 no
C13 H13 . 0.9506 no
C14 H14 . 0.9504 no
C15 H15B . 0.9809 no
C15 H15C . 0.9795 no
C15 H15A . 0.9791 no
C16 H16A . 0.9810 no
C16 H16B . 0.9797 no
C16 H16C . 0.9796 no
C23 H23 . 0.9500 no
C25 H25 . 0.9496 no
C30 H30 . 0.9497 no
C31 H31 . 0.9495 no
C32 H32 . 0.9500 no
C33 H33 . 0.9509 no
C34 H34 . 0.9496 no
C35 H35C . 0.9795 no
C35 H35A . 0.9808 no
C35 H35B . 0.9791 no
C36 H36B . 0.9803 no
C36 H36C . 0.9806 no
C36 H36A . 0.9797 no
C42 C43 . 1.387(4) no
C43 C44 . 1.382(4) no
C44 C45 . 1.389(4) no
C44 C55 . 1.503(4) no
C45 C46 . 1.393(4) no
C46 C56 . 1.493(4) no
C49 C50 . 1.380(4) no
C49 C54 . 1.387(4) no
C50 C51 . 1.398(4) no
C51 C52 . 1.377(5) no
C52 C53 . 1.373(5) no
C53 C54 . 1.391(4) no
C43 H43 . 0.9514 no
C45 H45 . 0.9499 no
C50 H50 . 0.9505 no
C51 H51 . 0.9502 no
C52 H52 . 0.9501 no
C53 H53 . 0.9508 no
C54 H54 . 0.9511 no
C55 H55A . 0.9789 no
C55 H55B . 0.9804 no
C55 H55C . 0.9811 no
C56 H56A . 0.9805 no
C56 H56B . 0.9791 no
C56 H56C . 0.9807 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Ru1 H14 3.2735 . no
Ru1 H16A 3.1990 . no
Ru1 H16C 3.6335 . no
Ru1 H34 3.2532 . no
Ru1 H36A 3.3737 . no
Ru1 H36C 3.4491 . no
Ru2 H56C 3.2962 . no
Ru2 H54 3.2153 . no
Ru2 H56A 3.5205 . no
Ru2 H56C 3.2962 2_555 no
Ru2 H54 3.2153 2_555 no
Ru2 H56A 3.5205 2_555 no
Cl11 Cl12 3.4251(10) . no
Cl11 N8 2.991(2) . no
Cl11 N1 2.949(2) . no
Cl11 N7 3.289(2) . no
Cl11 C2 3.229(2) . no
Cl11 C36 3.261(3) . no
Cl12 C16 3.350(3) . no
Cl12 C15 3.646(3) 7_555 no
Cl12 N27 3.353(2) . no
Cl12 C22 3.236(3) . no
Cl12 C5 3.488(2) 7_555 no
Cl12 N21 2.906(2) . no
Cl12 N28 3.043(2) . no
Cl12 Cl11 3.4251(10) . no
Cl21 Cl21 3.3576(10) 2_555 no
Cl21 N47 3.353(2) . no
Cl21 N48 3.028(2) . no
Cl21 C42 3.292(2) . no
Cl21 C56 3.244(3) 2_555 no
Cl21 N41 2.976(2) . no
Cl11 H36C 3.0900 . no
Cl11 H16B 2.9547 7_555 no
Cl11 H12 2.9695 4_564 no
Cl11 H36A 2.6359 . no
Cl12 H55C 2.7289 7_555 no
Cl12 H12 3.0858 4_564 no
Cl12 H16A 2.5070 . no
Cl12 H35C 3.0567 2_655 no
Cl12 H5 2.8414 7_555 no
Cl12 H15C 2.9046 7_555 no
Cl21 H15A 3.0035 . no
Cl21 H3 2.9590 . no
Cl21 H56A 2.7513 2_555 no
Cl21 H25 2.8744 6_545 no
Cl21 H56C 2.9423 2_555 no
N1 N8 2.513(3) . no
N1 N28 3.085(3) . no
N1 C29 3.264(3) . no
N1 C34 3.048(3) . no
N1 Cl11 2.949(2) . no
N1 N7 2.369(3) . no
N7 Cl11 3.289(2) . no
N7 N1 2.369(3) . no
N8 Cl11 2.991(2) . no
N8 N21 3.101(3) . no
N8 N28 2.996(3) . no
N8 N1 2.513(3) . no
N8 C2 2.216(3) . no
N21 C14 3.115(3) . no
N21 N8 3.101(3) . no
N21 C9 3.237(3) . no
N21 Cl12 2.906(2) . no
N21 N27 2.370(3) . no
N21 N28 2.533(3) . no
N27 N21 2.370(3) . no
N27 Cl12 3.353(2) . no
N28 N8 2.996(3) . no
N28 N21 2.533(3) . no
N28 Cl12 3.043(2) . no
N28 C22 2.229(3) . no
N28 N1 3.085(3) . no
N41 N47 2.368(3) . no
N41 C49 3.216(3) 2_555 no
N41 Cl21 2.976(2) . no
N41 C54 3.016(3) 2_555 no
N41 N48 3.071(3) 2_555 no
N41 N48 2.519(3) . no
N47 N41 2.368(3) . no
N47 Cl21 3.353(2) . no
N48 C42 2.218(3) . no
N48 N41 3.071(3) 2_555 no
N48 N41 2.519(3) . no
N48 N48 2.977(3) 2_555 no
N48 Cl21 3.028(2) . no
N1 H34 2.6868 . no
N7 H34 2.9212 . no
N7 H10 2.6545 . no
N8 H34 2.8688 . no
N21 H14 2.8590 . no
N27 H14 2.8999 . no
N27 H45 2.7375 8_555 no
N27 H30 2.5450 . no
N28 H14 2.8210 . no
N41 H54 2.7233 2_555 no
N47 H50 2.6124 . no
N47 H54 2.7884 2_555 no
N47 H32 2.8023 6_555 no
N48 H54 2.7248 2_555 no
C2 C34 3.469(4) . no
C3 C43 3.323(4) . no
C3 C42 3.555(4) . no
C5 Cl12 3.488(2) 7_555 no
C5 C11 3.460(3) 6_545 no
C6 C34 3.439(3) . no
C6 C16 3.559(3) 7_555 no
C10 C50 3.566(4) . no
C11 C5 3.460(3) 6_555 no
C11 C51 3.466(5) . no
C13 C35 3.518(4) 3_666 no
C14 C22 3.490(4) . no
C14 N21 3.115(3) . no
C15 Cl12 3.646(3) 7_555 no
C16 C29 3.566(3) . no
C16 C6 3.559(3) 7_555 no
C16 Cl12 3.350(3) . no
C22 C14 3.490(4) . no
C29 C16 3.566(3) . no
C34 C6 3.439(3) . no
C34 C2 3.469(4) . no
C34 N1 3.048(3) . no
C35 C13 3.518(4) 3_666 no
C36 Cl11 3.261(3) . no
C42 C3 3.555(4) . no
C42 C54 3.375(4) 2_555 no
C43 C3 3.323(4) . no
C46 C49 3.590(4) 2_555 no
C46 C54 3.407(4) 2_555 no
C49 C56 3.589(4) 2_555 no
C49 C46 3.590(4) 2_555 no
C50 C10 3.566(4) . no
C51 C11 3.466(5) . no
C53 C55 3.480(4) 4_565 no
C54 C42 3.375(4) 2_555 no
C54 C46 3.407(4) 2_555 no
C54 N41 3.016(3) 2_555 no
C55 C53 3.480(4) 4_564 no
C56 Cl21 3.244(3) 2_555 no
C56 C49 3.589(4) 2_555 no
C2 H34 2.7809 . no
C5 H11 3.0234 6_545 no
C5 H16A 2.8713 7_555 no
C9 H36C 2.9664 . no
C10 H50 3.0288 . no
C10 H36C 2.9389 . no
C11 H5 2.8783 6_555 no
C11 H51 2.7921 . no
C12 H5 2.9892 6_555 no
C15 H36B 3.0928 6_545 no
C16 H55A 3.0802 7_555 no
C22 H14 2.9016 . no
C29 H16C 2.8604 . no
C30 H16C 2.9666 . no
C32 H10 2.9872 6_545 no
C32 H52 3.0966 7_556 no
C35 H13 2.7135 3_666 no
C42 H54 2.7454 2_555 no
C42 H3 2.9289 . no
C43 H3 3.0557 . no
C44 H15C 3.0955 . no
C49 H56C 2.8004 2_555 no
C49 H31 3.0629 6_555 no
C50 H56C 2.8888 2_555 no
C52 H55A 2.9756 4_565 no
C53 H55A 2.9742 4_565 no
H3 C43 3.0557 . no
H3 C42 2.9289 . no
H3 Cl21 2.9590 . no
H3 H15A 2.3943 . no
H5 Cl12 2.8414 7_555 no
H5 C11 2.8783 6_545 no
H5 H11 2.4723 6_545 no
H5 H16B 2.3078 . no
H5 C12 2.9892 6_545 no
H10 N7 2.6545 . no
H10 H50 2.5946 . no
H10 C32 2.9872 6_555 no
H10 H32 2.5371 6_555 no
H11 H5 2.4723 6_555 no
H11 C5 3.0234 6_555 no
H12 Cl12 3.0858 4_565 no
H12 H36A 2.5797 4_565 no
H12 Cl11 2.9695 4_565 no
H13 C35 2.7135 3_666 no
H13 H35A 2.3765 3_666 no
H14 C22 2.9016 . no
H14 N27 2.8999 . no
H14 N28 2.8210 . no
H14 Ru1 3.2735 . no
H14 N21 2.8590 . no
H14 H56B 2.3806 8_555 no
H15A Cl21 3.0035 . no
H15A H3 2.3943 . no
H15A H25 2.5656 6_545 no
H15C C44 3.0955 . no
H15C Cl12 2.9046 7_555 no
H16A C5 2.8713 7_555 no
H16A Cl12 2.5070 . no
H16A Ru1 3.1990 . no
H16B H5 2.3078 . no
H16B Cl11 2.9547 7_555 no
H16C Ru1 3.6335 . no
H16C C30 2.9666 . no
H16C C29 2.8604 . no
H23 H35C 2.4801 . no
H25 H35B 2.4491 . no
H25 H36B 2.2923 . no
H25 Cl21 2.8744 6_555 no
H25 H15A 2.5656 6_555 no
H30 N27 2.5450 . no
H31 C49 3.0629 6_545 no
H32 H10 2.5371 6_545 no
H32 N47 2.8023 6_545 no
H34 Ru1 3.2532 . no
H34 N1 2.6868 . no
H34 N7 2.9212 . no
H34 N8 2.8688 . no
H34 C2 2.7809 . no
H35A H13 2.3765 3_666 no
H35B H25 2.4491 . no
H35C H23 2.4801 . no
H35C Cl12 3.0567 2_655 no
H36A Ru1 3.3737 . no
H36A Cl11 2.6359 . no
H36A H12 2.5797 4_564 no
H36B H25 2.2923 . no
H36B C15 3.0928 6_555 no
H36C C10 2.9389 . no
H36C C9 2.9664 . no
H36C Cl11 3.0900 . no
H36C Ru1 3.4491 . no
H43 H55A 2.4309 . no
H45 H55B 2.5425 . no
H45 H56B 2.2895 . no
H45 N27 2.7375 8_454 no
H50 N47 2.6124 . no
H50 C10 3.0288 . no
H50 H10 2.5946 . no
H51 C11 2.7921 . no
H52 C32 3.0966 7_556 no
H54 Ru2 3.2153 . no
H54 N41 2.7233 2_555 no
H54 N47 2.7884 2_555 no
H54 N48 2.7248 2_555 no
H54 C42 2.7454 2_555 no
H55A H43 2.4309 . no
H55A C52 2.9756 4_564 no
H55A C53 2.9742 4_564 no
H55A C16 3.0802 7_555 no
H55B H45 2.5425 . no
H55C Cl12 2.7289 7_555 no
H56A Ru2 3.5205 . no
H56A Cl21 2.7513 2_555 no
H56B H45 2.2895 . no
H56B H14 2.3806 8_454 no
H56C Ru2 3.2962 . no
H56C Cl21 2.9423 2_555 no
H56C C49 2.8004 2_555 no
H56C C50 2.8888 2_555 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C16 H16A Cl12 . 0.98 2.51 3.350(3) 144 no
C36 H36A Cl11 . 0.98 2.64 3.261(3) 122 no
C55 H55C Cl12 7_555 0.98 2.73 3.705(3) 173 no
C56 H56A Cl21 2_555 0.98 2.75 3.244(3) 112 no
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_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
Cl11 Ru1 N1 C2 . -73.94(14) no
Cl11 Ru1 N1 C6 . 100.3(2) no
Cl12 Ru1 N1 C2 . -160.69(14) no
Cl12 Ru1 N1 C6 . 13.5(2) no
N8 Ru1 N1 C2 . 12.86(15) no
N8 Ru1 N1 C6 . -172.9(2) no
N28 Ru1 N1 C2 . 110.17(15) no
N28 Ru1 N1 C6 . -75.6(2) no
Cl11 Ru1 N8 N7 . 66.71(17) no
Cl11 Ru1 N8 C9 . -101.32(17) no
N1 Ru1 N8 N7 . -14.95(17) no
N1 Ru1 N8 C9 . 177.03(19) no
N21 Ru1 N8 N7 . 170.32(17) no
N21 Ru1 N8 C9 . 2.29(18) no
N28 Ru1 N8 N7 . -111.65(17) no
N28 Ru1 N8 C9 . 80.33(18) no
Cl11 Ru1 N21 C22 . -163.76(15) no
Cl11 Ru1 N21 C26 . 7.4(2) no
Cl12 Ru1 N21 C22 . -77.10(15) no
Cl12 Ru1 N21 C26 . 94.1(2) no
N8 Ru1 N21 C22 . 109.37(16) no
N8 Ru1 N21 C26 . -79.5(2) no
N28 Ru1 N21 C22 . 12.15(16) no
N28 Ru1 N21 C26 . -176.7(2) no
Cl12 Ru1 N28 N27 . 66.96(17) no
Cl12 Ru1 N28 C29 . -102.23(18) no
N1 Ru1 N28 N27 . 172.17(17) no
N1 Ru1 N28 C29 . 2.98(19) no
N8 Ru1 N28 N27 . -110.43(18) no
N8 Ru1 N28 C29 . 80.38(19) no
N21 Ru1 N28 N27 . -12.95(17) no
N21 Ru1 N28 C29 . 177.9(2) no
N48 Ru2 N41 C42 2_555 109.48(16) no
N48 Ru2 N41 C46 2_555 -72.3(2) no
Cl21 Ru2 N48 N47 . 67.98(17) no
Cl21 Ru2 N48 C49 . -102.73(18) no
N41 Ru2 N48 N47 . -14.91(17) no
N41 Ru2 N48 C49 . 174.4(2) no
N41 Ru2 N48 N47 2_555 170.85(17) no
N41 Ru2 N48 C49 2_555 0.15(19) no
N48 Ru2 N48 N47 2_555 -111.53(17) no
Cl21 Ru2 N41 C42 . -75.65(15) no
Cl21 Ru2 N41 C46 . 102.6(2) no
N48 Ru2 N41 C42 . 12.85(15) no
N48 Ru2 N41 C46 . -168.9(2) no
Cl21 Ru2 N41 C42 2_555 -161.90(14) no
Cl21 Ru2 N41 C46 2_555 16.4(2) no
N48 Ru2 N48 C49 2_555 77.77(19) no
Ru1 N1 C2 N7 . -11.2(2) no
Ru1 N1 C2 C3 . 173.20(19) no
C6 N1 C2 C3 . -2.1(3) no
Ru1 N1 C6 C5 . -169.14(17) no
Ru1 N1 C6 C16 . 12.1(3) no
C2 N1 C6 C5 . 4.8(3) no
C2 N1 C6 C16 . -174.0(2) no
C6 N1 C2 N7 . 173.6(2) no
C2 N7 N8 Ru1 . 12.9(3) no
N8 N7 C2 N1 . 0.1(3) no
N8 N7 C2 C3 . 176.1(2) no
C2 N7 N8 C9 . -177.87(18) no
N7 N8 C9 C10 . -48.4(3) no
N7 N8 C9 C14 . 132.5(2) no
Ru1 N8 C9 C10 . 120.5(2) no
Ru1 N8 C9 C14 . -58.6(3) no
C22 N21 C26 C36 . -179.6(2) no
C22 N21 C26 C25 . 1.2(4) no
Ru1 N21 C22 N27 . -11.5(3) no
Ru1 N21 C22 C23 . 172.2(2) no
C26 N21 C22 N27 . 175.7(2) no
C26 N21 C22 C23 . -0.7(4) no
Ru1 N21 C26 C25 . -169.47(19) no
Ru1 N21 C26 C36 . 9.7(4) no
N28 N27 C22 N21 . 1.9(3) no
C22 N27 N28 C29 . -179.1(2) no
N28 N27 C22 C23 . 178.5(2) no
C22 N27 N28 Ru1 . 10.3(3) no
Ru1 N28 C29 C34 . -51.1(3) no
N27 N28 C29 C30 . -42.1(3) no
N27 N28 C29 C34 . 139.0(2) no
Ru1 N28 C29 C30 . 127.8(2) no
C42 N41 C46 C45 . 1.9(3) no
Ru2 N41 C46 C56 . 4.3(4) no
C42 N41 C46 C56 . -177.6(2) no
Ru2 N41 C42 N47 . -11.1(2) no
Ru2 N41 C42 C43 . 175.05(19) no
C46 N41 C42 N47 . 170.3(2) no
C46 N41 C42 C43 . -3.5(3) no
Ru2 N41 C46 C45 . -176.28(18) no
C42 N47 N48 C49 . -175.45(19) no
N48 N47 C42 N41 . 0.1(3) no
N48 N47 C42 C43 . 174.3(2) no
C42 N47 N48 Ru2 . 12.9(2) no
Ru2 N48 C49 C50 . 126.7(2) no
Ru2 N48 C49 C54 . -52.1(3) no
N47 N48 C49 C54 . 136.6(2) no
N47 N48 C49 C50 . -44.6(3) no
N7 C2 C3 C4 . -177.9(2) no
N1 C2 C3 C4 . -2.2(4) no
C2 C3 C4 C5 . 3.6(3) no
C2 C3 C4 C15 . -177.0(2) no
C15 C4 C5 C6 . 179.6(2) no
C3 C4 C5 C6 . -1.0(3) no
C4 C5 C6 C16 . 175.4(2) no
C4 C5 C6 N1 . -3.4(4) no
C14 C9 C10 C11 . -0.3(4) no
N8 C9 C14 C13 . -179.5(2) no
C10 C9 C14 C13 . 1.4(4) no
N8 C9 C10 C11 . -179.4(2) no
C9 C10 C11 C12 . -0.3(4) no
C10 C11 C12 C13 . -0.3(4) no
C11 C12 C13 C14 . 1.4(4) no
C12 C13 C14 C9 . -2.0(4) no
N27 C22 C23 C24 . -176.6(2) no
N21 C22 C23 C24 . -0.2(4) no
C22 C23 C24 C25 . 0.4(4) no
C22 C23 C24 C35 . 179.3(3) no
C35 C24 C25 C26 . -178.7(3) no
C23 C24 C25 C26 . 0.2(4) no
C24 C25 C26 N21 . -1.1(4) no
C24 C25 C26 C36 . 179.8(3) no
N28 C29 C30 C31 . -177.8(2) no
C34 C29 C30 C31 . 1.1(4) no
C30 C29 C34 C33 . 0.0(4) no
N28 C29 C34 C33 . 178.9(2) no
C29 C30 C31 C32 . -1.2(4) no
C30 C31 C32 C33 . 0.1(5) no
C31 C32 C33 C34 . 1.1(4) no
C32 C33 C34 C29 . -1.1(4) no
N41 C42 C43 C44 . 2.3(4) no
N47 C42 C43 C44 . -171.6(2) no
C42 C43 C44 C45 . 0.7(4) no
C42 C43 C44 C55 . -179.6(3) no
C43 C44 C45 C46 . -2.3(4) no
C55 C44 C45 C46 . 178.0(3) no
C44 C45 C46 N41 . 1.0(4) no
C44 C45 C46 C56 . -179.6(3) no
N48 C49 C50 C51 . -177.3(2) no
C54 C49 C50 C51 . 1.6(4) no
N48 C49 C54 C53 . 177.8(2) no
C50 C49 C54 C53 . -1.0(4) no
C49 C50 C51 C52 . -0.7(5) no
C50 C51 C52 C53 . -0.6(5) no
C51 C52 C53 C54 . 1.2(5) no
C52 C53 C54 C49 . -0.4(4) no
