#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:51:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179158 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/19/4311950.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_4311950
loop_
_publ_author_name
'Seung Uk Son'
'Kang Hyun Park'
'Young-Shin Lee'
'Bo Yun Kim'
'Cheol Ho Choi'
'Myoung Soo Lah'
'Yun Hee Jang'
'Du-Jeon Jang'
'Young Keun Chung'
_publ_section_title
;
 Synthesis of Ru(II) Complexes of N-Heterocyclic Carbenes and Their
 Promising Photoluminescence Properties in Water
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6896
_journal_page_last               6898
_journal_paper_doi               10.1021/ic049514f
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C74 H66 B2 N10 Ru'
_chemical_formula_weight         1218.06
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.5380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2725(12)
_cell_length_b                   18.1471(12)
_cell_length_c                   19.0418(12)
_cell_measurement_reflns_used    5663
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.25
_cell_volume                     6186.5(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  '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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37960
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.8872
_exptl_absorpt_correction_T_min  0.7806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.85
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1048
_refine_ls_number_reflns         14734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0466P)²+2.7972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                11404
_reflns_number_total             14734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049514fsi20040414_041724.cif
_cod_data_source_block           o03_06mo
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_database_code               4311950
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.513651(8) 0.229753(8) 0.787433(8) 0.02589(5) Uani 1 1 d . . .
N1 N 0.45111(9) 0.15425(10) 0.91766(9) 0.0345(4) Uani 1 1 d . . .
N2 N 0.45792(9) 0.27225(9) 0.91352(9) 0.0328(4) Uani 1 1 d . . .
N3 N 0.50720(9) 0.33090(9) 0.82978(9) 0.0304(3) Uani 1 1 d . . .
N4 N 0.55445(10) 0.37131(10) 0.73642(9) 0.0360(4) Uani 1 1 d . . .
N5 N 0.58536(10) 0.29733(11) 0.65977(10) 0.0399(4) Uani 1 1 d . . .
N6 N 0.34290(9) 0.25822(10) 0.70813(9) 0.0350(4) Uani 1 1 d . . .
N7 N 0.39732(9) 0.15953(10) 0.68350(9) 0.0332(4) Uani 1 1 d . . .
N8 N 0.51524(9) 0.13126(9) 0.73835(8) 0.0293(3) Uani 1 1 d . . .
N9 N 0.63341(9) 0.12271(9) 0.80130(9) 0.0323(4) Uani 1 1 d . . .
N10 N 0.68045(9) 0.20494(10) 0.87819(9) 0.0343(4) Uani 1 1 d . . .
C1 C 0.47215(10) 0.20854(11) 0.87804(10) 0.0296(4) Uani 1 1 d . . .
C2 C 0.42352(13) 0.18259(15) 0.97529(12) 0.0431(5) Uani 1 1 d . . .
C3 C 0.42736(13) 0.25529(15) 0.97315(12) 0.0416(5) Uani 1 1 d . . .
C4 C 0.47639(11) 0.34004(12) 0.88787(11) 0.0338(4) Uani 1 1 d . . .
C5 C 0.46604(13) 0.40866(13) 0.91539(14) 0.0434(5) Uani 1 1 d . . .
C6 C 0.48961(14) 0.46936(14) 0.88150(15) 0.0489(6) Uani 1 1 d . . .
C7 C 0.52056(13) 0.46175(13) 0.82188(14) 0.0447(5) Uani 1 1 d . . .
C8 C 0.52738(11) 0.39142(12) 0.79687(11) 0.0348(4) Uani 1 1 d . . .
C9 C 0.58297(14) 0.41469(15) 0.68734(14) 0.0465(6) Uani 1 1 d . . .
C10 C 0.60190(15) 0.36814(15) 0.64044(14) 0.0512(6) Uani 1 1 d . . .
C11 C 0.55535(11) 0.29751(12) 0.71848(11) 0.0327(4) Uani 1 1 d . . .
C12 C 0.5992(2) 0.2310(2) 0.62198(19) 0.0632(8) Uani 1 1 d . . .
C13 C 0.45938(17) 0.07644(14) 0.90365(17) 0.0478(6) Uani 1 1 d . . .
C14 C 0.40903(11) 0.22333(11) 0.72431(10) 0.0313(4) Uani 1 1 d . . .
C15 C 0.29171(13) 0.21848(14) 0.65857(13) 0.0437(5) Uani 1 1 d . . .
C16 C 0.32469(12) 0.15718(15) 0.64261(12) 0.0421(5) Uani 1 1 d . . .
C17 C 0.45497(11) 0.10790(11) 0.69028(10) 0.0319(4) Uani 1 1 d . . .
C18 C 0.45401(14) 0.04153(13) 0.65489(12) 0.0404(5) Uani 1 1 d . . .
C19 C 0.51830(15) -0.00084(13) 0.66919(12) 0.0438(5) Uani 1 1 d . . .
C20 C 0.58118(14) 0.02245(13) 0.71710(12) 0.0404(5) Uani 1 1 d . . .
C21 C 0.57738(11) 0.08905(11) 0.75095(11) 0.0326(4) Uani 1 1 d . . .
C22 C 0.70558(12) 0.09888(14) 0.83178(13) 0.0405(5) Uani 1 1 d . . .
C23 C 0.73442(12) 0.15018(14) 0.87888(13) 0.0422(5) Uani 1 1 d . . .
C24 C 0.61781(10) 0.18963(11) 0.83028(10) 0.0297(4) Uani 1 1 d . . .
C25 C 0.68785(15) 0.26933(15) 0.92495(15) 0.0434(5) Uani 1 1 d . . .
C26 C 0.32679(14) 0.32745(15) 0.74068(14) 0.0441(5) Uani 1 1 d . . .
B1 B 0.24657(12) 0.46578(12) 0.04972(12) 0.0297(4) Uani 1 1 d . . .
B2 B 0.26526(13) 0.49919(13) 0.55826(12) 0.0325(5) Uani 1 1 d . . .
C27 C 0.31082(12) 0.55814(12) 0.61690(11) 0.0367(5) Uani 1 1 d . . .
C28 C 0.38798(14) 0.55529(14) 0.64335(13) 0.0458(5) Uani 1 1 d . . .
C29 C 0.42570(16) 0.60804(15) 0.68977(14) 0.0537(6) Uani 1 1 d . . .
C30 C 0.38770(17) 0.66603(15) 0.71250(13) 0.0529(7) Uani 1 1 d . . .
C31 C 0.31192(17) 0.67056(15) 0.68860(13) 0.0508(6) Uani 1 1 d . . .
C32 C 0.27454(15) 0.61800(14) 0.64178(13) 0.0446(5) Uani 1 1 d . . .
C33 C 0.21803(11) 0.54738(11) 0.48965(11) 0.0319(4) Uani 1 1 d . . .
C34 C 0.24434(13) 0.61523(13) 0.46949(12) 0.0392(5) Uani 1 1 d . . .
C35 C 0.20773(14) 0.65526(15) 0.41038(13) 0.0458(6) Uani 1 1 d . . .
C36 C 0.14271(14) 0.62910(14) 0.36873(12) 0.0443(5) Uani 1 1 d . . .
C37 C 0.11431(14) 0.56296(13) 0.38676(12) 0.0417(5) Uani 1 1 d . . .
C38 C 0.15143(13) 0.52332(13) 0.44591(12) 0.0379(5) Uani 1 1 d . . .
C39 C 0.32627(11) 0.44613(12) 0.52965(11) 0.0341(4) Uani 1 1 d . . .
C40 C 0.36608(14) 0.46939(14) 0.47891(15) 0.0484(6) Uani 1 1 d . . .
C41 C 0.42184(15) 0.42779(16) 0.45757(16) 0.0552(7) Uani 1 1 d . . .
C42 C 0.43956(14) 0.35942(15) 0.48700(15) 0.0512(6) Uani 1 1 d . . .
C43 C 0.40181(15) 0.33377(15) 0.53703(15) 0.0518(6) Uani 1 1 d . . .
C44 C 0.34669(13) 0.37652(14) 0.55788(13) 0.0439(5) Uani 1 1 d . . .
C45 C 0.20764(11) 0.44852(12) 0.59478(12) 0.0370(5) Uani 1 1 d . . .
C46 C 0.19055(14) 0.46218(16) 0.66189(14) 0.0467(6) Uani 1 1 d . . .
C47 C 0.13961(16) 0.41973(19) 0.69011(18) 0.0611(8) Uani 1 1 d . . .
C48 C 0.10413(16) 0.36150(19) 0.6520(2) 0.0693(10) Uani 1 1 d . . .
C49 C 0.11992(15) 0.34474(16) 0.58640(19) 0.0600(8) Uani 1 1 d . . .
C50 C 0.17093(13) 0.38702(14) 0.55865(15) 0.0457(6) Uani 1 1 d . . .
C51 C 0.30535(11) 0.41329(11) 0.10376(10) 0.0304(4) Uani 1 1 d . . .
C52 C 0.37725(12) 0.39601(12) 0.09638(11) 0.0353(4) Uani 1 1 d . . .
C53 C 0.42432(13) 0.34950(13) 0.14369(13) 0.0407(5) Uani 1 1 d . . .
C54 C 0.40036(14) 0.31939(13) 0.20089(13) 0.0434(5) Uani 1 1 d . . .
C55 C 0.32926(15) 0.33494(15) 0.21066(14) 0.0507(6) Uani 1 1 d . . .
C56 C 0.28316(14) 0.38037(14) 0.16275(13) 0.0437(5) Uani 1 1 d . . .
C57 C 0.22181(11) 0.53711(11) 0.09384(11) 0.0312(4) Uani 1 1 d . . .
C58 C 0.25117(13) 0.55316(13) 0.16593(12) 0.0386(5) Uani 1 1 d . . .
C59 C 0.22864(15) 0.61416(15) 0.20065(15) 0.0519(7) Uani 1 1 d . . .
C60 C 0.17590(15) 0.66185(16) 0.16499(17) 0.0575(8) Uani 1 1 d . . .
C61 C 0.14738(13) 0.64979(13) 0.09316(17) 0.0492(6) Uani 1 1 d . . .
C62 C 0.17014(12) 0.58873(12) 0.05908(13) 0.0373(5) Uani 1 1 d . . .
C63 C 0.18804(13) 0.34698(13) -0.01920(12) 0.0418(5) Uani 1 1 d . . .
C64 C 0.17539(11) 0.41326(11) 0.01506(10) 0.0330(4) Uani 1 1 d . . .
C65 C 0.10042(12) 0.42860(12) 0.01466(11) 0.0342(4) Uani 1 1 d . . .
C66 C 0.04237(13) 0.38410(13) -0.02067(13) 0.0418(5) Uani 1 1 d . . .
C67 C 0.05737(14) 0.32204(14) -0.05731(13) 0.0461(6) Uani 1 1 d . . .
C68 C 0.13074(15) 0.30273(14) -0.05539(13) 0.0462(6) Uani 1 1 d . . .
C69 C 0.28340(11) 0.50095(12) -0.01542(11) 0.0342(4) Uani 1 1 d . . .
C70 C 0.26564(14) 0.47895(17) -0.08751(12) 0.0467(6) Uani 1 1 d . . .
C71 C 0.29559(16) 0.5133(2) -0.14070(14) 0.0591(8) Uani 1 1 d . . .
C72 C 0.34343(16) 0.57126(19) -0.12475(15) 0.0613(8) Uani 1 1 d . . .
C73 C 0.36368(15) 0.59421(17) -0.05441(16) 0.0523(7) Uani 1 1 d . . .
C74 C 0.33430(13) 0.55892(13) -0.00111(13) 0.0406(5) Uani 1 1 d . . .
H1 H 0.4064(14) 0.1523(14) 1.0041(14) 0.052(7) Uiso 1 1 d . . .
H2 H 0.4150(14) 0.2892(14) 1.0030(14) 0.049(7) Uiso 1 1 d . . .
H3 H 0.4431(13) 0.4106(13) 0.9527(13) 0.037(6) Uiso 1 1 d . . .
H4 H 0.4838(14) 0.5159(15) 0.9012(14) 0.052(7) Uiso 1 1 d . . .
H5 H 0.5352(14) 0.5040(15) 0.7953(13) 0.049(7) Uiso 1 1 d . . .
H6 H 0.5823(14) 0.4649(15) 0.6926(14) 0.052(8) Uiso 1 1 d . . .
H7 H 0.6220(15) 0.3751(15) 0.6008(15) 0.060(8) Uiso 1 1 d . . .
H8 H 0.4647(17) 0.0702(17) 0.8597(18) 0.072(10) Uiso 1 1 d . . .
H9 H 0.4214(17) 0.0496(16) 0.9145(16) 0.066(9) Uiso 1 1 d . . .
H10 H 0.498(2) 0.055(2) 0.937(2) 0.103(13) Uiso 1 1 d . . .
H11 H 0.571(3) 0.193(3) 0.628(3) 0.139(19) Uiso 1 1 d . . .
H12 H 0.643(3) 0.213(3) 0.644(3) 0.17(3) Uiso 1 1 d . . .
H13 H 0.602(2) 0.242(2) 0.579(3) 0.122(16) Uiso 1 1 d . . .
H14 H 0.7792(14) 0.1530(13) 0.9079(13) 0.044(7) Uiso 1 1 d . . .
H15 H 0.7241(13) 0.0566(14) 0.8206(13) 0.045(7) Uiso 1 1 d . . .
H16 H 0.6208(14) -0.0027(14) 0.7281(13) 0.042(7) Uiso 1 1 d . . .
H17 H 0.5185(13) -0.0435(14) 0.6465(13) 0.046(7) Uiso 1 1 d . . .
H18 H 0.4144(13) 0.0264(13) 0.6242(13) 0.041(6) Uiso 1 1 d . . .
H19 H 0.3081(13) 0.1213(14) 0.6118(13) 0.043(7) Uiso 1 1 d . . .
H20 H 0.2476(15) 0.2340(13) 0.6435(13) 0.045(7) Uiso 1 1 d . . .
H21 H 0.725(2) 0.2613(18) 0.9611(19) 0.087(11) Uiso 1 1 d . . .
H22 H 0.6422(18) 0.2761(15) 0.9397(16) 0.064(9) Uiso 1 1 d . . .
H23 H 0.6981(17) 0.3083(19) 0.9021(18) 0.078(10) Uiso 1 1 d . . .
H24 H 0.3582(16) 0.3649(16) 0.7332(15) 0.058(8) Uiso 1 1 d . . .
H25 H 0.3282(15) 0.3195(16) 0.7909(16) 0.065(8) Uiso 1 1 d . . .
H26 H 0.2809(16) 0.3447(15) 0.7200(14) 0.055(7) Uiso 1 1 d . . .
H27 H 0.2264(13) 0.6234(13) 0.6264(12) 0.035(6) Uiso 1 1 d . . .
H28 H 0.2850(15) 0.7065(16) 0.7008(15) 0.057(8) Uiso 1 1 d . . .
H29 H 0.4143(16) 0.7012(17) 0.7442(16) 0.068(9) Uiso 1 1 d . . .
H30 H 0.4766(16) 0.6062(16) 0.7022(15) 0.063(9) Uiso 1 1 d . . .
H31 H 0.4177(14) 0.5156(15) 0.6274(14) 0.055(7) Uiso 1 1 d . . .
H32 H 0.1310(13) 0.4779(14) 0.4593(13) 0.044(7) Uiso 1 1 d . . .
H33 H 0.0706(13) 0.5443(13) 0.3610(13) 0.041(6) Uiso 1 1 d . . .
H34 H 0.1205(13) 0.6567(13) 0.3303(13) 0.044(7) Uiso 1 1 d . . .
H35 H 0.2267(14) 0.7005(15) 0.4015(13) 0.047(7) Uiso 1 1 d . . .
H36 H 0.2856(14) 0.6349(14) 0.4963(13) 0.047(7) Uiso 1 1 d . . .
H37 H 0.3211(14) 0.3570(14) 0.5894(14) 0.049(7) Uiso 1 1 d . . .
H38 H 0.4121(17) 0.2880(17) 0.5554(17) 0.074(10) Uiso 1 1 d . . .
H39 H 0.4747(17) 0.3300(17) 0.4730(16) 0.071(9) Uiso 1 1 d . . .
H40 H 0.4487(16) 0.4441(15) 0.4242(15) 0.062(8) Uiso 1 1 d . . .
H41 H 0.3569(16) 0.5155(17) 0.4607(15) 0.066(9) Uiso 1 1 d . . .
H42 H 0.2151(14) 0.5009(14) 0.6884(13) 0.045(7) Uiso 1 1 d . . .
H43 H 0.1329(16) 0.4327(16) 0.7325(16) 0.066(9) Uiso 1 1 d . . .
H44 H 0.0730(17) 0.3339(18) 0.6689(16) 0.072(9) Uiso 1 1 d . . .
H45 H 0.0966(15) 0.3071(16) 0.5589(14) 0.054(8) Uiso 1 1 d . . .
H46 H 0.1813(13) 0.3743(13) 0.5135(13) 0.043(7) Uiso 1 1 d . . .
H47 H 0.3926(13) 0.4159(13) 0.0575(13) 0.043(7) Uiso 1 1 d . . .
H48 H 0.4689(14) 0.3416(13) 0.1376(12) 0.041(7) Uiso 1 1 d . . .
H49 H 0.4304(15) 0.2880(15) 0.2315(14) 0.052(7) Uiso 1 1 d . . .
H50 H 0.3123(14) 0.3172(14) 0.2495(14) 0.052(7) Uiso 1 1 d . . .
H51 H 0.2339(15) 0.3889(14) 0.1696(13) 0.051(7) Uiso 1 1 d . . .
H52 H 0.2853(12) 0.5238(12) 0.1895(11) 0.030(6) Uiso 1 1 d . . .
H53 H 0.2473(15) 0.6194(15) 0.2463(15) 0.054(8) Uiso 1 1 d . . .
H54 H 0.1612(16) 0.6998(18) 0.1874(16) 0.071(9) Uiso 1 1 d . . .
H55 H 0.1153(15) 0.6818(15) 0.0672(14) 0.054(8) Uiso 1 1 d . . .
H56 H 0.1511(13) 0.5821(13) 0.0121(13) 0.042(7) Uiso 1 1 d . . .
H57 H 0.0876(12) 0.4693(12) 0.0386(11) 0.030(5) Uiso 1 1 d . . .
H58 H -0.0062(14) 0.3972(14) -0.0197(13) 0.048(7) Uiso 1 1 d . . .
H59 H 0.0188(16) 0.2929(16) -0.0806(15) 0.061(8) Uiso 1 1 d . . .
H60 H 0.1421(14) 0.2602(15) -0.0767(14) 0.049(7) Uiso 1 1 d . . .
H61 H 0.2379(13) 0.3345(13) -0.0182(12) 0.038(6) Uiso 1 1 d . . .
H62 H 0.2332(15) 0.4445(15) -0.1014(15) 0.057(9) Uiso 1 1 d . . .
H63 H 0.2832(16) 0.4974(16) -0.1850(17) 0.069(9) Uiso 1 1 d . . .
H64 H 0.3652(16) 0.5953(17) -0.1573(16) 0.070(9) Uiso 1 1 d . . .
H65 H 0.3919(14) 0.6320(14) -0.0411(13) 0.040(7) Uiso 1 1 d . . .
H66 H 0.3489(13) 0.5741(13) 0.0450(13) 0.041(6) Uiso 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'
B B 0.0013 0.0007 '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'
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
N3 Ru1 N8 175.78(6) . . ?
N3 Ru1 C14 99.44(7) . . ?
N8 Ru1 C14 77.07(7) . . ?
N3 Ru1 C24 106.74(7) . . ?
N8 Ru1 C24 76.80(7) . . ?
C14 Ru1 C24 153.81(8) . . ?
N3 Ru1 C11 76.68(8) . . ?
N8 Ru1 C11 101.10(7) . . ?
C14 Ru1 C11 94.65(8) . . ?
C24 Ru1 C11 91.92(8) . . ?
N3 Ru1 C1 76.94(7) . . ?
N8 Ru1 C1 105.34(7) . . ?
C14 Ru1 C1 91.39(8) . . ?
C24 Ru1 C1 93.92(7) . . ?
C11 Ru1 C1 153.56(8) . . ?
C1 N1 C2 111.15(19) . . ?
C1 N1 C13 123.98(19) . . ?
C2 N1 C13 124.8(2) . . ?
C1 N2 C4 118.91(17) . . ?
C1 N2 C3 110.86(18) . . ?
C4 N2 C3 130.22(19) . . ?
C4 N3 C8 118.54(18) . . ?
C4 N3 Ru1 120.48(14) . . ?
C8 N3 Ru1 120.71(14) . . ?
C11 N4 C8 118.86(17) . . ?
C11 N4 C9 110.82(19) . . ?
C8 N4 C9 130.3(2) . . ?
C11 N5 C10 111.5(2) . . ?
C11 N5 C12 123.9(2) . . ?
C10 N5 C12 124.6(2) . . ?
C14 N6 C15 111.30(19) . . ?
C14 N6 C26 123.89(18) . . ?
C15 N6 C26 124.78(19) . . ?
C14 N7 C17 118.64(16) . . ?
C14 N7 C16 111.11(18) . . ?
C17 N7 C16 130.19(19) . . ?
C21 N8 C17 118.97(17) . . ?
C21 N8 Ru1 120.60(13) . . ?
C17 N8 Ru1 120.38(13) . . ?
C24 N9 C21 118.40(16) . . ?
C24 N9 C22 110.94(18) . . ?
C21 N9 C22 130.60(19) . . ?
C24 N10 C23 111.30(19) . . ?
C24 N10 C25 122.88(19) . . ?
C23 N10 C25 125.76(19) . . ?
N1 C1 N2 103.59(17) . . ?
N1 C1 Ru1 143.53(15) . . ?
N2 C1 Ru1 112.87(14) . . ?
C3 C2 N1 108.3(2) . . ?
C2 C3 N2 106.1(2) . . ?
N3 C4 C5 122.3(2) . . ?
N3 C4 N2 110.49(17) . . ?
C5 C4 N2 127.2(2) . . ?
C4 C5 C6 117.5(2) . . ?
C7 C6 C5 121.5(2) . . ?
C6 C7 C8 117.4(2) . . ?
N3 C8 C7 122.7(2) . . ?
N3 C8 N4 110.23(18) . . ?
C7 C8 N4 127.0(2) . . ?
C10 C9 N4 105.9(2) . . ?
C9 C10 N5 108.2(2) . . ?
N5 C11 N4 103.62(18) . . ?
N5 C11 Ru1 142.94(17) . . ?
N4 C11 Ru1 113.44(14) . . ?
N6 C14 N7 103.53(17) . . ?
N6 C14 Ru1 142.99(16) . . ?
N7 C14 Ru1 113.43(13) . . ?
C16 C15 N6 108.4(2) . . ?
C15 C16 N7 105.7(2) . . ?
N8 C17 C18 122.3(2) . . ?
N8 C17 N7 110.45(17) . . ?
C18 C17 N7 127.27(19) . . ?
C17 C18 C19 117.5(2) . . ?
C20 C19 C18 121.4(2) . . ?
C21 C20 C19 117.6(2) . . ?
N8 C21 C20 122.2(2) . . ?
N8 C21 N9 110.42(17) . . ?
C20 C21 N9 127.3(2) . . ?
C23 C22 N9 106.1(2) . . ?
C22 C23 N10 107.95(19) . . ?
N10 C24 N9 103.67(17) . . ?
N10 C24 Ru1 142.67(16) . . ?
N9 C24 Ru1 113.66(13) . . ?
C51 B1 C64 106.42(16) . . ?
C51 B1 C69 112.47(16) . . ?
C64 B1 C69 109.35(16) . . ?
C51 B1 C57 110.35(16) . . ?
C64 B1 C57 112.54(16) . . ?
C69 B1 C57 105.82(16) . . ?
C39 B2 C27 108.68(16) . . ?
C39 B2 C45 110.16(17) . . ?
C27 B2 C45 110.75(17) . . ?
C39 B2 C33 109.09(16) . . ?
C27 B2 C33 107.67(17) . . ?
C45 B2 C33 110.43(16) . . ?
C28 C27 C32 114.6(2) . . ?
C28 C27 B2 123.8(2) . . ?
C32 C27 B2 121.52(19) . . ?
C29 C28 C27 122.6(2) . . ?
C30 C29 C28 120.6(3) . . ?
C31 C30 C29 118.7(2) . . ?
C30 C31 C32 120.4(3) . . ?
C31 C32 C27 122.9(2) . . ?
C38 C33 C34 114.6(2) . . ?
C38 C33 B2 123.79(19) . . ?
C34 C33 B2 121.61(18) . . ?
C35 C34 C33 122.9(2) . . ?
C36 C35 C34 120.4(2) . . ?
C35 C36 C37 118.8(2) . . ?
C36 C37 C38 120.3(2) . . ?
C37 C38 C33 123.0(2) . . ?
C40 C39 C44 114.0(2) . . ?
C40 C39 B2 122.5(2) . . ?
C44 C39 B2 123.30(19) . . ?
C39 C40 C41 123.7(2) . . ?
C42 C41 C40 119.8(3) . . ?
C43 C42 C41 118.8(2) . . ?
C42 C43 C44 120.3(3) . . ?
C43 C44 C39 123.3(2) . . ?
C46 C45 C50 114.6(2) . . ?
C46 C45 B2 124.3(2) . . ?
C50 C45 B2 121.1(2) . . ?
C47 C46 C45 122.9(3) . . ?
C48 C47 C46 120.2(3) . . ?
C47 C48 C49 119.3(3) . . ?
C48 C49 C50 120.2(3) . . ?
C49 C50 C45 122.8(3) . . ?
C52 C51 C56 114.65(19) . . ?
C52 C51 B1 125.78(18) . . ?
C56 C51 B1 119.56(18) . . ?
C51 C52 C53 123.0(2) . . ?
C54 C53 C52 120.1(2) . . ?
C53 C54 C55 119.1(2) . . ?
C54 C55 C56 119.9(2) . . ?
C55 C56 C51 123.1(2) . . ?
C62 C57 C58 114.5(2) . . ?
C62 C57 B1 120.71(18) . . ?
C58 C57 B1 124.76(19) . . ?
C59 C58 C57 122.6(2) . . ?
C60 C59 C58 120.8(3) . . ?
C59 C60 C61 118.7(2) . . ?
C60 C61 C62 120.0(3) . . ?
C61 C62 C57 123.4(2) . . ?
C68 C63 C64 123.1(2) . . ?
C65 C64 C63 114.79(19) . . ?
C65 C64 B1 125.75(18) . . ?
C63 C64 B1 119.45(19) . . ?
C66 C65 C64 122.5(2) . . ?
C67 C66 C65 120.5(2) . . ?
C68 C67 C66 118.9(2) . . ?
C67 C68 C63 119.9(2) . . ?
C74 C69 C70 114.9(2) . . ?
C74 C69 B1 120.03(18) . . ?
C70 C69 B1 125.1(2) . . ?
C71 C70 C69 122.5(3) . . ?
C72 C71 C70 120.8(3) . . ?
C71 C72 C73 119.0(3) . . ?
C72 C73 C74 120.0(3) . . ?
C69 C74 C73 122.9(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
Ru1 N3 2.0177(17) . ?
Ru1 N8 2.0198(16) . ?
Ru1 C14 2.048(2) . ?
Ru1 C24 2.0486(19) . ?
Ru1 C11 2.053(2) . ?
Ru1 C1 2.0551(19) . ?
N1 C1 1.343(3) . ?
N1 C2 1.394(3) . ?
N1 C13 1.450(3) . ?
N2 C1 1.390(3) . ?
N2 C4 1.390(3) . ?
N2 C3 1.396(3) . ?
N3 C4 1.348(3) . ?
N3 C8 1.352(3) . ?
N4 C11 1.383(3) . ?
N4 C8 1.390(3) . ?
N4 C9 1.400(3) . ?
N5 C11 1.340(3) . ?
N5 C10 1.387(3) . ?
N5 C12 1.450(4) . ?
N6 C14 1.344(3) . ?
N6 C15 1.390(3) . ?
N6 C26 1.457(3) . ?
N7 C14 1.387(3) . ?
N7 C17 1.396(3) . ?
N7 C16 1.399(3) . ?
N8 C21 1.351(3) . ?
N8 C17 1.352(2) . ?
N9 C24 1.387(3) . ?
N9 C21 1.396(3) . ?
N9 C22 1.399(3) . ?
N10 C24 1.342(2) . ?
N10 C23 1.398(3) . ?
N10 C25 1.459(3) . ?
C2 C3 1.322(4) . ?
C4 C5 1.379(3) . ?
C5 C6 1.388(4) . ?
C6 C7 1.373(4) . ?
C7 C8 1.377(3) . ?
C9 C10 1.325(4) . ?
C15 C16 1.329(4) . ?
C17 C18 1.378(3) . ?
C18 C19 1.385(3) . ?
C19 C20 1.383(3) . ?
C20 C21 1.378(3) . ?
C22 C23 1.327(4) . ?
B1 C51 1.636(3) . ?
B1 C64 1.641(3) . ?
B1 C69 1.653(3) . ?
B1 C57 1.655(3) . ?
B2 C39 1.646(3) . ?
B2 C27 1.647(3) . ?
B2 C45 1.652(3) . ?
B2 C33 1.663(3) . ?
C27 C28 1.400(3) . ?
C27 C32 1.403(3) . ?
C28 C29 1.389(3) . ?
C29 C30 1.377(4) . ?
C30 C31 1.371(4) . ?
C31 C32 1.388(4) . ?
C33 C38 1.400(3) . ?
C33 C34 1.403(3) . ?
C34 C35 1.393(3) . ?
C35 C36 1.374(4) . ?
C36 C37 1.378(4) . ?
C37 C38 1.393(3) . ?
C39 C40 1.386(3) . ?
C39 C44 1.394(3) . ?
C40 C41 1.392(3) . ?
C41 C42 1.373(4) . ?
C42 C43 1.365(4) . ?
C43 C44 1.391(3) . ?
C45 C46 1.397(3) . ?
C45 C50 1.409(3) . ?
C46 C47 1.396(4) . ?
C47 C48 1.369(5) . ?
C48 C49 1.372(5) . ?
C49 C50 1.390(4) . ?
C51 C52 1.385(3) . ?
C51 C56 1.402(3) . ?
C52 C53 1.398(3) . ?
C53 C54 1.367(3) . ?
C54 C55 1.378(4) . ?
C55 C56 1.383(3) . ?
C57 C62 1.399(3) . ?
C57 C58 1.401(3) . ?
C58 C59 1.393(3) . ?
C59 C60 1.370(4) . ?
C60 C61 1.380(4) . ?
C61 C62 1.389(3) . ?
C63 C68 1.388(3) . ?
C63 C64 1.409(3) . ?
C64 C65 1.396(3) . ?
C65 C66 1.394(3) . ?
C66 C67 1.381(3) . ?
C67 C68 1.379(4) . ?
C69 C74 1.394(3) . ?
C69 C70 1.404(3) . ?
C70 C71 1.391(4) . ?
C71 C72 1.363(5) . ?
C72 C73 1.381(4) . ?
C73 C74 1.395(3) . ?
