#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/61/7006175.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_7006175
loop_
_publ_author_name
'Constable, Edwin C.'
'Dunphy, Emma L.'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Schaffner, Silvia'
'Schaper, Frank'
'Batten, Stuart R.'
_publ_section_title
;
 Expanded ligands: bis(2,2':6',2''-terpyridine carboxylic
 acid)ruthenium(ii) complexes as metallosupramolecular analogues of
 dicarboxylic acids.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4323
_journal_page_last               4332
_journal_paper_doi               10.1039/b709557k
_journal_year                    2007
_chemical_formula_moiety         'C44 H28 N6 O4 Ru, 5(H2 O)'
_chemical_formula_sum            'C44 H38 N6 O9 Ru'
_chemical_formula_weight         895.89
_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
_audit_creation_date             07-06-14
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                93.1178(13)
_cell_angle_beta                 97.3730(14)
_cell_angle_gamma                90.9146(15)
_cell_formula_units_Z            2
_cell_length_a                   8.6945(2)
_cell_length_b                   13.4822(3)
_cell_length_c                   16.5345(4)
_cell_measurement_reflns_used    9075
_cell_measurement_temperature    123
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     1918.80(8)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17959
_diffrn_reflns_theta_full        27.856
_diffrn_reflns_theta_max         27.856
_diffrn_reflns_theta_min         2.935
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       plate
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1438
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         5963
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000787
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.01P)² + 0.00P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1043
_refine_ls_wR_factor_gt          0.0364
_refine_ls_wR_factor_ref         0.0364
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                5963
_reflns_number_total             9123
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.08993(9)
_oxford_structure_analysis_title '9300939 fs274_123k'
_cod_data_source_file            b709557k.txt
_cod_data_source_block           fs274_123k
_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        'C44 H38 N6 O9 Ru1'
_cod_database_code               7006175
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ru1 Ru 0.94012(3) 0.26784(2) 0.767420(16) 0.0184 1.0000 Uani . . . . . .
N1 N 0.7169(3) 0.32189(18) 0.74440(15) 0.0182 1.0000 Uani . . . . . .
N2 N 0.8974(3) 0.24585(18) 0.64730(14) 0.0164 1.0000 Uani . . . . . .
N3 N 1.1468(3) 0.20874(18) 0.74087(15) 0.0168 1.0000 Uani . . . . . .
N4 N 0.8570(3) 0.13373(18) 0.80042(14) 0.0167 1.0000 Uani . . . . . .
N5 N 0.9902(3) 0.28150(18) 0.88725(14) 0.0164 1.0000 Uani . . . . . .
N6 N 1.0355(3) 0.41003(18) 0.78307(15) 0.0186 1.0000 Uani . . . . . .
C1 C 0.6314(3) 0.3656(2) 0.79834(19) 0.0224 1.0000 Uani . . . . . .
C2 C 0.4875(3) 0.4040(2) 0.7744(2) 0.0258 1.0000 Uani . . . . . .
C3 C 0.4283(4) 0.3987(2) 0.6926(2) 0.0277 1.0000 Uani . . . . . .
C4 C 0.5126(3) 0.3531(2) 0.63666(19) 0.0237 1.0000 Uani . . . . . .
C5 C 0.6566(3) 0.3151(2) 0.66376(18) 0.0187 1.0000 Uani . . . . . .
C6 C 0.7550(3) 0.2663(2) 0.60803(18) 0.0185 1.0000 Uani . . . . . .
C7 C 0.7170(3) 0.2396(2) 0.52651(18) 0.0212 1.0000 Uani . . . . . .
C8 C 0.8267(3) 0.1950(2) 0.48240(18) 0.0211 1.0000 Uani . . . . . .
C9 C 0.9744(3) 0.1793(2) 0.52345(18) 0.0235 1.0000 Uani . . . . . .
C10 C 1.0060(3) 0.2038(2) 0.60621(18) 0.0187 1.0000 Uani . . . . . .
C11 C 1.1521(3) 0.1865(2) 0.65925(19) 0.0192 1.0000 Uani . . . . . .
C12 C 1.2812(3) 0.1483(2) 0.63096(18) 0.0224 1.0000 Uani . . . . . .
C13 C 1.4101(3) 0.1287(2) 0.68603(19) 0.0240 1.0000 Uani . . . . . .
C14 C 1.4051(3) 0.1490(2) 0.76785(19) 0.0226 1.0000 Uani . . . . . .
C15 C 1.2729(3) 0.1896(2) 0.79283(19) 0.0202 1.0000 Uani . . . . . .
C16 C 0.7818(3) 0.0603(2) 0.75077(18) 0.0192 1.0000 Uani . . . . . .
C17 C 0.7145(3) -0.0214(2) 0.78013(19) 0.0227 1.0000 Uani . . . . . .
C18 C 0.7259(3) -0.0305(2) 0.86381(19) 0.0247 1.0000 Uani . . . . . .
C19 C 0.8068(3) 0.0418(2) 0.91554(19) 0.0214 1.0000 Uani . . . . . .
C20 C 0.8718(3) 0.1229(2) 0.88306(17) 0.0168 1.0000 Uani . . . . . .
C21 C 0.9577(3) 0.2052(2) 0.93268(18) 0.0181 1.0000 Uani . . . . . .
C22 C 1.0078(3) 0.2086(2) 1.01620(18) 0.0196 1.0000 Uani . . . . . .
C23 C 1.0919(3) 0.2913(2) 1.05439(18) 0.0192 1.0000 Uani . . . . . .
C24 C 1.1203(3) 0.3701(2) 1.00561(18) 0.0206 1.0000 Uani . . . . . .
C25 C 1.0690(3) 0.3637(2) 0.92252(18) 0.0175 1.0000 Uani . . . . . .
C26 C 1.0921(3) 0.4384(2) 0.86279(18) 0.0174 1.0000 Uani . . . . . .
C27 C 1.1646(3) 0.5299(2) 0.88311(19) 0.0210 1.0000 Uani . . . . . .
C28 C 1.1783(3) 0.5953(2) 0.8225(2) 0.0266 1.0000 Uani . . . . . .
C29 C 1.1191(3) 0.5677(2) 0.7426(2) 0.0244 1.0000 Uani . . . . . .
C30 C 1.0488(3) 0.4758(2) 0.72542(19) 0.0218 1.0000 Uani . . . . . .
C31 C 0.7902(3) 0.1652(2) 0.39413(18) 0.0202 1.0000 Uani . . . . . .
C32 C 0.6832(3) 0.2174(2) 0.34345(18) 0.0245 1.0000 Uani . . . . . .
C33 C 0.6569(3) 0.1923(2) 0.26023(19) 0.0242 1.0000 Uani . . . . . .
C34 C 0.7352(3) 0.1159(2) 0.22580(18) 0.0219 1.0000 Uani . . . . . .
C35 C 0.8383(3) 0.0621(2) 0.27660(18) 0.0224 1.0000 Uani . . . . . .
C36 C 0.8652(3) 0.0862(2) 0.35939(18) 0.0223 1.0000 Uani . . . . . .
C37 C 0.7155(4) 0.0934(3) 0.13387(19) 0.0256 1.0000 Uani . . . . . .
C38 C 1.1511(3) 0.2959(2) 1.14294(18) 0.0196 1.0000 Uani . . . . . .
C39 C 1.0893(3) 0.2336(2) 1.19582(18) 0.0229 1.0000 Uani . . . . . .
C40 C 1.1465(3) 0.2359(2) 1.27819(19) 0.0240 1.0000 Uani . . . . . .
C41 C 1.2658(3) 0.3005(2) 1.31065(18) 0.0225 1.0000 Uani . . . . . .
C42 C 1.3260(4) 0.3643(3) 1.25915(19) 0.0298 1.0000 Uani . . . . . .
C43 C 1.2718(4) 0.3620(2) 1.1765(2) 0.0288 1.0000 Uani . . . . . .
C44 C 1.3334(4) 0.2995(3) 1.4003(2) 0.0322 1.0000 Uani . . . . . .
O1 O 0.7787(3) 0.01752(18) 0.10762(13) 0.0361 1.0000 Uani . . . . . .
O2 O 0.6394(3) 0.15420(19) 0.09082(13) 0.0406 1.0000 Uani . . . . . .
O3 O 1.3032(3) 0.2239(2) 1.43804(14) 0.0470 1.0000 Uani . . . . . .
O4 O 1.4202(3) 0.37153(19) 1.42965(14) 0.0406 1.0000 Uani . . . . . .
O10 O 0.3971(3) 0.13978(19) -0.03188(17) 0.0566 1.0000 Uani D . . . . .
O11 O 1.2930(4) 0.5219(3) 1.5228(3) 0.0977 1.0000 Uani D . . . . .
O120 O 0.4948(8) 0.6789(4) -0.0278(4) 0.0627 0.5000 Uani . . . . . .
O121 O 0.4144(7) 0.6831(4) 0.0101(3) 0.0383 0.5000 Uani . . . . . .
O130 O 0.4444(8) 0.0429(5) 0.4303(4) 0.0647 0.5000 Uani . . . . . .
O131 O 0.3295(8) 0.0250(5) 0.4340(3) 0.0588 0.5000 Uani . . . . . .
O140 O 0.5523(5) 0.5000(4) 0.9599(3) 0.0403 0.5000 Uani . . . . . .
O150 O 0.9858(7) 0.5737(5) 0.4659(3) 0.0752 0.5000 Uani . . . . . .
H1 H 0.476(3) 0.1180(19) 0.0025(17) 0.0500 1.0000 Uiso D . . . . .
H2 H 0.338(3) 0.0849(13) -0.0487(19) 0.0500 1.0000 Uiso D . . . . .
H3 H 1.3939(16) 0.544(2) 1.5290(19) 0.0500 1.0000 Uiso D . . . . .
H4 H 1.246(3) 0.556(2) 1.4821(17) 0.0500 1.0000 Uiso D . . . . .
H11 H 0.6721 0.3699 0.8552 0.0288 1.0000 Uiso R . . . . .
H21 H 0.4292 0.4341 0.8143 0.0339 1.0000 Uiso R . . . . .
H31 H 0.3295 0.4266 0.6751 0.0337 1.0000 Uiso R . . . . .
H41 H 0.4726 0.3473 0.5797 0.0292 1.0000 Uiso R . . . . .
H71 H 0.6150 0.2519 0.4997 0.0276 1.0000 Uiso R . . . . .
H91 H 1.0540 0.1521 0.4942 0.0289 1.0000 Uiso R . . . . .
H121 H 1.2824 0.1361 0.5733 0.0283 1.0000 Uiso R . . . . .
H131 H 1.5010 0.1010 0.6672 0.0317 1.0000 Uiso R . . . . .
H141 H 1.4919 0.1354 0.8074 0.0287 1.0000 Uiso R . . . . .
H151 H 1.2703 0.2048 0.8500 0.0266 1.0000 Uiso R . . . . .
H161 H 0.7751 0.0658 0.6928 0.0234 1.0000 Uiso R . . . . .
H171 H 0.6607 -0.0712 0.7428 0.0293 1.0000 Uiso R . . . . .
H181 H 0.6781 -0.0862 0.8855 0.0313 1.0000 Uiso R . . . . .
H191 H 0.8180 0.0363 0.9736 0.0276 1.0000 Uiso R . . . . .
H221 H 0.9839 0.1541 1.0479 0.0251 1.0000 Uiso R . . . . .
H241 H 1.1757 0.4286 1.0301 0.0262 1.0000 Uiso R . . . . .
H271 H 1.2048 0.5478 0.9389 0.0289 1.0000 Uiso R . . . . .
H281 H 1.2289 0.6590 0.8358 0.0342 1.0000 Uiso R . . . . .
H291 H 1.1275 0.6123 0.7000 0.0320 1.0000 Uiso R . . . . .
H301 H 1.0059 0.4575 0.6701 0.0287 1.0000 Uiso R . . . . .
H321 H 0.6278 0.2707 0.3664 0.0307 1.0000 Uiso R . . . . .
H331 H 0.5828 0.2285 0.2259 0.0296 1.0000 Uiso R . . . . .
H351 H 0.8909 0.0075 0.2535 0.0288 1.0000 Uiso R . . . . .
H361 H 0.9360 0.0479 0.3938 0.0280 1.0000 Uiso R . . . . .
H391 H 1.0062 0.1881 1.1744 0.0283 1.0000 Uiso R . . . . .
H401 H 1.1022 0.1920 1.3133 0.0301 1.0000 Uiso R . . . . .
H421 H 1.4069 0.4110 1.2814 0.0351 1.0000 Uiso R . . . . .
H431 H 1.3162 0.4060 1.1416 0.0358 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Ru1 . N2 . 78.56(9) yes
N1 . Ru1 . N3 . 157.39(9) yes
N2 . Ru1 . N3 . 78.88(9) yes
N1 . Ru1 . N4 . 91.73(9) yes
N2 . Ru1 . N4 . 98.99(9) yes
N3 . Ru1 . N4 . 93.24(9) yes
N1 . Ru1 . N5 . 104.46(9) yes
N2 . Ru1 . N5 . 176.23(10) yes
N3 . Ru1 . N5 . 98.14(9) yes
N4 . Ru1 . N5 . 78.79(10) yes
N1 . Ru1 . N6 . 91.70(9) yes
N2 . Ru1 . N6 . 103.30(10) yes
N3 . Ru1 . N6 . 92.02(9) yes
N4 . Ru1 . N6 . 157.69(9) yes
N5 . Ru1 . N6 . 79.01(10) yes
Ru1 . N1 . C1 . 127.8(2) yes
Ru1 . N1 . C5 . 113.97(19) yes
C1 . N1 . C5 . 118.1(3) yes
Ru1 . N2 . C6 . 119.75(19) yes
Ru1 . N2 . C10 . 119.27(19) yes
C6 . N2 . C10 . 120.8(2) yes
Ru1 . N3 . C11 . 114.39(18) yes
Ru1 . N3 . C15 . 128.2(2) yes
C11 . N3 . C15 . 117.4(2) yes
Ru1 . N4 . C16 . 127.6(2) yes
Ru1 . N4 . C20 . 114.54(19) yes
C16 . N4 . C20 . 117.7(2) yes
Ru1 . N5 . C21 . 119.6(2) yes
Ru1 . N5 . C25 . 119.48(19) yes
C21 . N5 . C25 . 120.7(2) yes
Ru1 . N6 . C26 . 114.09(19) yes
Ru1 . N6 . C30 . 128.0(2) yes
C26 . N6 . C30 . 117.9(3) yes
N1 . C1 . C2 . 122.2(3) yes
N1 . C1 . H11 . 118.8 no
C2 . C1 . H11 . 119.0 no
C1 . C2 . C3 . 119.5(3) yes
C1 . C2 . H21 . 120.1 no
C3 . C2 . H21 . 120.4 no
C2 . C3 . C4 . 119.3(3) yes
C2 . C3 . H31 . 120.1 no
C4 . C3 . H31 . 120.6 no
C3 . C4 . C5 . 119.1(3) yes
C3 . C4 . H41 . 120.6 no
C5 . C4 . H41 . 120.2 no
C4 . C5 . N1 . 121.8(3) yes
C4 . C5 . C6 . 122.7(3) yes
N1 . C5 . C6 . 115.6(2) yes
C5 . C6 . N2 . 111.7(2) yes
C5 . C6 . C7 . 127.8(3) yes
N2 . C6 . C7 . 120.4(3) yes
C6 . C7 . C8 . 120.1(3) yes
C6 . C7 . H71 . 119.9 no
C8 . C7 . H71 . 119.9 no
C7 . C8 . C9 . 118.2(3) yes
C7 . C8 . C31 . 121.8(3) yes
C9 . C8 . C31 . 120.0(3) yes
C8 . C9 . C10 . 119.8(3) yes
C8 . C9 . H91 . 120.2 no
C10 . C9 . H91 . 120.0 no
C9 . C10 . N2 . 120.6(3) yes
C9 . C10 . C11 . 126.5(3) yes
N2 . C10 . C11 . 112.9(2) yes
C10 . C11 . N3 . 114.4(2) yes
C10 . C11 . C12 . 123.6(3) yes
N3 . C11 . C12 . 122.0(3) yes
C11 . C12 . C13 . 119.6(3) yes
C11 . C12 . H121 . 119.8 no
C13 . C12 . H121 . 120.7 no
C12 . C13 . C14 . 119.0(3) yes
C12 . C13 . H131 . 120.5 no
C14 . C13 . H131 . 120.5 no
C13 . C14 . C15 . 119.0(3) yes
C13 . C14 . H141 . 120.8 no
C15 . C14 . H141 . 120.2 no
C14 . C15 . N3 . 123.1(3) yes
C14 . C15 . H151 . 118.9 no
N3 . C15 . H151 . 118.0 no
N4 . C16 . C17 . 122.7(3) yes
N4 . C16 . H161 . 118.3 no
C17 . C16 . H161 . 119.0 no
C16 . C17 . C18 . 119.2(3) yes
C16 . C17 . H171 . 120.1 no
C18 . C17 . H171 . 120.7 no
C17 . C18 . C19 . 119.0(3) yes
C17 . C18 . H181 . 120.5 no
C19 . C18 . H181 . 120.5 no
C18 . C19 . C20 . 119.6(3) yes
C18 . C19 . H191 . 120.5 no
C20 . C19 . H191 . 119.9 no
C19 . C20 . N4 . 121.6(3) yes
C19 . C20 . C21 . 124.1(3) yes
N4 . C20 . C21 . 114.3(3) yes
C20 . C21 . N5 . 112.4(2) yes
C20 . C21 . C22 . 127.0(3) yes
N5 . C21 . C22 . 120.6(3) yes
C21 . C22 . C23 . 120.3(3) yes
C21 . C22 . H221 . 120.0 no
C23 . C22 . H221 . 119.7 no
C22 . C23 . C24 . 117.5(3) yes
C22 . C23 . C38 . 121.7(3) yes
C24 . C23 . C38 . 120.9(3) yes
C23 . C24 . C25 . 120.5(3) yes
C23 . C24 . H241 . 119.6 no
C25 . C24 . H241 . 119.9 no
C24 . C25 . N5 . 120.5(3) yes
C24 . C25 . C26 . 127.2(3) yes
N5 . C25 . C26 . 112.4(3) yes
C25 . C26 . N6 . 114.7(3) yes
C25 . C26 . C27 . 124.0(3) yes
N6 . C26 . C27 . 121.2(3) yes
C26 . C27 . C28 . 119.5(3) yes
C26 . C27 . H271 . 119.9 no
C28 . C27 . H271 . 120.6 no
C27 . C28 . C29 . 119.4(3) yes
C27 . C28 . H281 . 120.2 no
C29 . C28 . H281 . 120.4 no
C28 . C29 . C30 . 119.0(3) yes
C28 . C29 . H291 . 120.3 no
C30 . C29 . H291 . 120.7 no
C29 . C30 . N6 . 122.9(3) yes
C29 . C30 . H301 . 118.8 no
N6 . C30 . H301 . 118.2 no
C8 . C31 . C32 . 120.8(3) yes
C8 . C31 . C36 . 120.8(3) yes
C32 . C31 . C36 . 118.3(3) yes
C31 . C32 . C33 . 120.2(3) yes
C31 . C32 . H321 . 119.7 no
C33 . C32 . H321 . 120.1 no
C32 . C33 . C34 . 121.2(3) yes
C32 . C33 . H331 . 119.6 no
C34 . C33 . H331 . 119.2 no
C33 . C34 . C35 . 118.6(3) yes
C33 . C34 . C37 . 121.2(3) yes
C35 . C34 . C37 . 120.1(3) yes
C34 . C35 . C36 . 120.7(3) yes
C34 . C35 . H351 . 119.2 no
C36 . C35 . H351 . 120.0 no
C31 . C36 . C35 . 120.9(3) yes
C31 . C36 . H361 . 119.3 no
C35 . C36 . H361 . 119.8 no
C34 . C37 . O1 . 117.6(3) yes
C34 . C37 . O2 . 116.6(3) yes
O1 . C37 . O2 . 125.7(3) yes
C23 . C38 . C39 . 120.9(3) yes
C23 . C38 . C43 . 121.6(3) yes
C39 . C38 . C43 . 117.4(3) yes
C38 . C39 . C40 . 121.2(3) yes
C38 . C39 . H391 . 119.0 no
C40 . C39 . H391 . 119.8 no
C39 . C40 . C41 . 121.0(3) yes
C39 . C40 . H401 . 119.6 no
C41 . C40 . H401 . 119.4 no
C40 . C41 . C42 . 118.3(3) yes
C40 . C41 . C44 . 120.9(3) yes
C42 . C41 . C44 . 120.8(3) yes
C41 . C42 . C43 . 121.4(3) yes
C41 . C42 . H421 . 119.0 no
C43 . C42 . H421 . 119.6 no
C38 . C43 . C42 . 120.5(3) yes
C38 . C43 . H431 . 119.3 no
C42 . C43 . H431 . 120.2 no
C41 . C44 . O3 . 117.1(3) yes
C41 . C44 . O4 . 117.5(3) yes
O3 . C44 . O4 . 125.4(3) yes
H1 . O10 . H2 . 104.7(10) no
H3 . O11 . H4 . 104.7(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . N1 . 2.080(2) yes
Ru1 . N2 . 1.978(2) yes
Ru1 . N3 . 2.065(2) yes
Ru1 . N4 . 2.063(2) yes
Ru1 . N5 . 1.971(2) yes
Ru1 . N6 . 2.067(2) yes
N1 . C1 . 1.350(4) yes
N1 . C5 . 1.366(4) yes
N2 . C6 . 1.362(3) yes
N2 . C10 . 1.348(4) yes
N3 . C11 . 1.373(4) yes
N3 . C15 . 1.341(3) yes
N4 . C16 . 1.355(4) yes
N4 . C20 . 1.372(3) yes
N5 . C21 . 1.353(4) yes
N5 . C25 . 1.357(4) yes
N6 . C26 . 1.378(4) yes
N6 . C30 . 1.351(4) yes
C1 . C2 . 1.381(4) yes
C1 . H11 . 0.960 no
C2 . C3 . 1.382(4) yes
C2 . H21 . 0.960 no
C3 . C4 . 1.377(4) yes
C3 . H31 . 0.960 no
C4 . C5 . 1.390(4) yes
C4 . H41 . 0.960 no
C5 . C6 . 1.472(4) yes
C6 . C7 . 1.373(4) yes
C7 . C8 . 1.397(4) yes
C7 . H71 . 0.960 no
C8 . C9 . 1.399(4) yes
C8 . C31 . 1.485(4) yes
C9 . C10 . 1.381(4) yes
C9 . H91 . 0.960 no
C10 . C11 . 1.477(4) yes
C11 . C12 . 1.369(4) yes
C12 . C13 . 1.388(4) yes
C12 . H121 . 0.960 no
C13 . C14 . 1.372(4) yes
C13 . H131 . 0.960 no
C14 . C15 . 1.382(4) yes
C14 . H141 . 0.960 no
C15 . H151 . 0.960 no
C16 . C17 . 1.378(4) yes
C16 . H161 . 0.960 no
C17 . C18 . 1.387(4) yes
C17 . H171 . 0.960 no
C18 . C19 . 1.381(4) yes
C18 . H181 . 0.960 no
C19 . C20 . 1.388(4) yes
C19 . H191 . 0.960 no
C20 . C21 . 1.477(4) yes
C21 . C22 . 1.392(4) yes
C22 . C23 . 1.399(4) yes
C22 . H221 . 0.960 no
C23 . C24 . 1.405(4) yes
C23 . C38 . 1.486(4) yes
C24 . C25 . 1.387(4) yes
C24 . H241 . 0.960 no
C25 . C26 . 1.477(4) yes
C26 . C27 . 1.382(4) yes
C27 . C28 . 1.385(4) yes
C27 . H271 . 0.960 no
C28 . C29 . 1.383(4) yes
C28 . H281 . 0.960 no
C29 . C30 . 1.372(4) yes
C29 . H291 . 0.960 no
C30 . H301 . 0.960 no
C31 . C32 . 1.395(4) yes
C31 . C36 . 1.394(4) yes
C32 . C33 . 1.388(4) yes
C32 . H321 . 0.960 no
C33 . C34 . 1.380(4) yes
C33 . H331 . 0.960 no
C34 . C35 . 1.389(4) yes
C34 . C37 . 1.521(4) yes
C35 . C36 . 1.379(4) yes
C35 . H351 . 0.960 no
C36 . H361 . 0.960 no
C37 . O1 . 1.252(4) yes
C37 . O2 . 1.256(4) yes
C38 . C39 . 1.395(4) yes
C38 . C43 . 1.403(4) yes
C39 . C40 . 1.387(4) yes
C39 . H391 . 0.960 no
C40 . C41 . 1.378(4) yes
C40 . H401 . 0.960 no
C41 . C42 . 1.385(4) yes
C41 . C44 . 1.524(4) yes
C42 . C43 . 1.386(4) yes
C42 . H421 . 0.960 no
C43 . H431 . 0.960 no
C44 . O3 . 1.265(4) yes
C44 . O4 . 1.256(4) yes
O10 . H1 . 0.896(10) no
O10 . H2 . 0.903(10) no
O11 . H3 . 0.912(10) no
O11 . H4 . 0.896(10) no
O120 . O121 . 0.998(6) yes
O130 . O131 . 1.034(7) yes
O140 . O140 2_667 1.702(9) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O10 . H1 . O2 . 146 0.90 1.94 2.728(2) yes
O10 . H2 . O1 2_655 167 0.90 1.86 2.742(2) yes
O11 . H3 . O4 2_868 158 0.91 1.99 2.856(2) yes
