#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:09:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179096 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/58/4305827.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_4305827
loop_
_publ_author_name
'Hu Xu'
'Dennis K. P. Ng'
_publ_section_title
;
Construction of Subphthalocyanine-Porphyrin and
Subphthalocyanine-Phthalocyanine Heterodyads through Axial Coordination
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7921
_journal_page_last               7927
_journal_paper_doi               10.1021/ic800756h
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C74 H44 B N11 O2 Ru'
_chemical_formula_weight         1231.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.285(3)
_cell_angle_beta                 82.104(3)
_cell_angle_gamma                62.848(3)
_cell_formula_units_Z            2
_cell_length_a                   14.170(2)
_cell_length_b                   14.745(2)
_cell_length_c                   19.094(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3295.5(8)
_computing_cell_refinement       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_collection       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_reduction        'BRUKER SMART CCD DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER SMART CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17860
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.682538
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         11541
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0701P)²+0.0395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                9356
_reflns_number_total             11541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800756h-file004_5.cif
_cod_data_source_block           XH7-RU(CO)TPP
_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.

'_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_original_cell_volume        3295.6(8)
_cod_database_code               4305827
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.669297(17) 0.670300(15) 0.875553(12) 0.03063(9) Uani 1 1 d . . .
B1 B 1.0925(3) 0.5246(3) 0.6895(2) 0.0475(9) Uani 1 1 d . . .
O1 O 1.05279(18) 0.57757(18) 0.74464(12) 0.0504(5) Uani 1 1 d . . .
N1 N 0.67723(18) 0.67360(17) 0.98101(12) 0.0327(5) Uani 1 1 d . . .
N2 N 0.67812(19) 0.81573(17) 0.82709(13) 0.0356(5) Uani 1 1 d . . .
N3 N 0.66919(18) 0.66331(17) 0.77041(12) 0.0327(5) Uani 1 1 d . . .
N4 N 0.67216(18) 0.51986(17) 0.92436(12) 0.0344(5) Uani 1 1 d . . .
N5 N 0.84358(18) 0.58193(17) 0.87612(12) 0.0342(5) Uani 1 1 d . . .
N6 N 1.1516(2) 0.4041(2) 0.71714(14) 0.0459(6) Uani 1 1 d . . .
N7 N 1.3220(2) 0.4023(3) 0.69912(16) 0.0561(7) Uani 1 1 d . . .
N8 N 1.1683(2) 0.5631(2) 0.64130(14) 0.0487(6) Uani 1 1 d . . .
N9 N 1.0430(2) 0.6896(2) 0.53951(15) 0.0579(7) Uani 1 1 d . . .
N10 N 1.0107(2) 0.5490(2) 0.63444(14) 0.0487(6) Uani 1 1 d . . .
N11 N 1.0164(2) 0.3738(2) 0.68306(16) 0.0552(7) Uani 1 1 d . . .
C1 C 0.6684(2) 0.6015(2) 1.04833(15) 0.0334(6) Uani 1 1 d . . .
C2 C 0.6575(2) 0.6439(2) 1.10743(16) 0.0393(7) Uani 1 1 d . . .
H2A H 0.6480 0.6115 1.1581 0.047 Uiso 1 1 calc R . .
C3 C 0.6636(2) 0.7389(2) 1.07578(15) 0.0392(7) Uani 1 1 d . . .
H3A H 0.6600 0.7838 1.1008 0.047 Uiso 1 1 calc R . .
C4 C 0.6770(2) 0.7587(2) 0.99598(15) 0.0347(6) Uani 1 1 d . . .
C5 C 0.6850(2) 0.8502(2) 0.94295(16) 0.0384(7) Uani 1 1 d . . .
C6 C 0.6860(2) 0.8754(2) 0.86469(16) 0.0370(6) Uani 1 1 d . . .
C7 C 0.6918(3) 0.9707(2) 0.81016(17) 0.0483(8) Uani 1 1 d . . .
H7B H 0.6984 1.0243 0.8208 0.058 Uiso 1 1 calc R . .
C8 C 0.6859(3) 0.9689(2) 0.74171(18) 0.0495(8) Uani 1 1 d . . .
H8A H 0.6878 1.0207 0.6960 0.059 Uiso 1 1 calc R . .
C9 C 0.6762(2) 0.8716(2) 0.75172(16) 0.0417(7) Uani 1 1 d . . .
C10 C 0.6653(3) 0.8405(2) 0.69348(16) 0.0435(7) Uani 1 1 d . . .
C11 C 0.6626(2) 0.7431(2) 0.70271(15) 0.0387(7) Uani 1 1 d . . .
C12 C 0.6574(3) 0.7075(2) 0.64300(17) 0.0487(8) Uani 1 1 d . . .
H12A H 0.6514 0.7470 0.5916 0.058 Uiso 1 1 calc R . .
C13 C 0.6628(3) 0.6073(2) 0.67475(16) 0.0454(7) Uani 1 1 d . . .
H13A H 0.6617 0.5648 0.6494 0.054 Uiso 1 1 calc R . .
C14 C 0.6708(2) 0.5779(2) 0.75531(15) 0.0359(6) Uani 1 1 d . . .
C15 C 0.6792(2) 0.4795(2) 0.80909(16) 0.0375(6) Uani 1 1 d . . .
C16 C 0.6806(2) 0.4527(2) 0.88682(15) 0.0369(6) Uani 1 1 d . . .
C17 C 0.6893(3) 0.3514(2) 0.94106(17) 0.0497(8) Uani 1 1 d . . .
H17A H 0.6962 0.2920 0.9305 0.060 Uiso 1 1 calc R . .
C18 C 0.6857(3) 0.3572(2) 1.01043(17) 0.0483(8) Uani 1 1 d . . .
H18A H 0.6898 0.3027 1.0562 0.058 Uiso 1 1 calc R . .
C19 C 0.6745(2) 0.4632(2) 1.00031(15) 0.0363(6) Uani 1 1 d . . .
C20 C 0.6702(2) 0.5013(2) 1.05812(15) 0.0367(6) Uani 1 1 d . . .
C21 C 0.6942(3) 0.9268(2) 0.97317(17) 0.0422(7) Uani 1 1 d . . .
C22 C 0.7836(3) 0.8946(3) 1.0128(2) 0.0639(10) Uani 1 1 d . . .
H22A H 0.8377 0.8246 1.0221 0.077 Uiso 1 1 calc R . .
C23 C 0.7952(4) 0.9646(3) 1.0396(2) 0.0760(12) Uani 1 1 d . . .
H23A H 0.8564 0.9415 1.0671 0.091 Uiso 1 1 calc R . .
C24 C 0.7160(4) 1.0675(3) 1.0253(2) 0.0688(11) Uani 1 1 d . . .
H24A H 0.7245 1.1156 1.0416 0.083 Uiso 1 1 calc R . .
C25 C 0.6257(3) 1.1002(3) 0.9878(2) 0.0647(10) Uani 1 1 d . . .
H25A H 0.5710 1.1696 0.9800 0.078 Uiso 1 1 calc R . .
C26 C 0.6145(3) 1.0300(2) 0.9608(2) 0.0542(9) Uani 1 1 d . . .
H26A H 0.5527 1.0530 0.9341 0.065 Uiso 1 1 calc R . .
C31 C 0.6568(5) 0.9179(3) 0.6146(2) 0.0792(14) Uani 1 1 d . . .
C32 C 0.5655(6) 1.0089(4) 0.5875(3) 0.140(3) Uani 1 1 d . . .
H32A H 0.5101 1.0169 0.6206 0.169 Uiso 1 1 calc R . .
C33 C 0.5420(8) 1.0914(6) 0.5186(5) 0.168(4) Uani 1 1 d . . .
H33A H 0.4803 1.1564 0.5037 0.202 Uiso 1 1 calc R . .
C35 C 0.7247(9) 0.9833(7) 0.4891(5) 0.180(4) Uani 1 1 d U . .
H35A H 0.7781 0.9793 0.4544 0.216 Uiso 1 1 calc R . .
C36 C 0.7391(8) 0.9010(5) 0.5709(3) 0.180(4) Uani 1 1 d . . .
H36A H 0.8042 0.8413 0.5886 0.216 Uiso 1 1 calc R . .
C41 C 0.6887(3) 0.3936(2) 0.77954(16) 0.0443(7) Uani 1 1 d . . .
C42 C 0.7818(4) 0.3369(3) 0.7518(3) 0.0831(13) Uani 1 1 d . . .
H42A H 0.8399 0.3505 0.7513 0.100 Uiso 1 1 calc R . .
C43 C 0.7903(5) 0.2579(4) 0.7242(3) 0.1075(19) Uani 1 1 d . . .
H43A H 0.8540 0.2197 0.7049 0.129 Uiso 1 1 calc R . .
C44 C 0.7074(5) 0.2368(4) 0.7253(2) 0.0931(17) Uani 1 1 d . . .
H44A H 0.7142 0.1834 0.7076 0.112 Uiso 1 1 calc R . .
C45 C 0.6147(5) 0.2927(4) 0.7520(3) 0.0961(16) Uani 1 1 d . . .
H45A H 0.5572 0.2783 0.7523 0.115 Uiso 1 1 calc R . .
C46 C 0.6044(4) 0.3721(3) 0.7791(3) 0.0777(12) Uani 1 1 d . . .
H46A H 0.5398 0.4110 0.7970 0.093 Uiso 1 1 calc R . .
C51 C 0.6778(2) 0.4254(2) 1.13825(15) 0.0379(7) Uani 1 1 d . . .
C52 C 0.7646(3) 0.3862(3) 1.18388(18) 0.0541(8) Uani 1 1 d . . .
H52A H 0.8183 0.4075 1.1654 0.065 Uiso 1 1 calc R . .
C53 C 0.7730(3) 0.3154(3) 1.2573(2) 0.0675(11) Uani 1 1 d . . .
H53A H 0.8322 0.2895 1.2878 0.081 Uiso 1 1 calc R . .
C54 C 0.6949(3) 0.2833(3) 1.2852(2) 0.0640(10) Uani 1 1 d . . .
H54A H 0.7012 0.2353 1.3344 0.077 Uiso 1 1 calc R . .
C55 C 0.6080(3) 0.3216(3) 1.2410(2) 0.0610(9) Uani 1 1 d . . .
H55A H 0.5543 0.3006 1.2603 0.073 Uiso 1 1 calc R . .
C56 C 0.5991(3) 0.3924(2) 1.16691(18) 0.0493(8) Uani 1 1 d . . .
H56A H 0.5400 0.4175 1.1366 0.059 Uiso 1 1 calc R . .
C61 C 0.8965(2) 0.6045(2) 0.81402(15) 0.0377(6) Uani 1 1 d . . .
H61A H 0.8593 0.6646 0.7723 0.045 Uiso 1 1 calc R . .
C62 C 1.0034(2) 0.5440(2) 0.80810(16) 0.0399(7) Uani 1 1 d . . .
C63 C 1.0588(3) 0.4546(3) 0.87051(19) 0.0564(9) Uani 1 1 d . . .
H63A H 1.1308 0.4109 0.8686 0.068 Uiso 1 1 calc R . .
C64 C 1.0047(3) 0.4319(3) 0.93555(18) 0.0561(9) Uani 1 1 d . . .
H64A H 1.0404 0.3735 0.9785 0.067 Uiso 1 1 calc R . .
C65 C 0.8984(3) 0.4958(2) 0.93631(16) 0.0455(7) Uani 1 1 d . . .
H65A H 0.8627 0.4790 0.9802 0.055 Uiso 1 1 calc R . .
C71 C 1.1091(3) 0.3366(3) 0.71771(18) 0.0507(8) Uani 1 1 d . . .
C72 C 1.1955(3) 0.2259(3) 0.74383(18) 0.0575(9) Uani 1 1 d . . .
C73 C 1.1984(4) 0.1277(3) 0.7528(2) 0.0780(12) Uani 1 1 d . . .
H73A H 1.1370 0.1222 0.7482 0.094 Uiso 1 1 calc R . .
C74 C 1.2963(4) 0.0374(3) 0.7692(3) 0.0929(15) Uani 1 1 d . . .
H74A H 1.3011 -0.0305 0.7765 0.111 Uiso 1 1 calc R . .
C75 C 1.3877(4) 0.0481(4) 0.7748(3) 0.0928(15) Uani 1 1 d . . .
H75A H 1.4525 -0.0137 0.7859 0.111 Uiso 1 1 calc R . .
C76 C 1.3859(3) 0.1444(3) 0.7647(2) 0.0722(11) Uani 1 1 d . . .
H76A H 1.4481 0.1493 0.7682 0.087 Uiso 1 1 calc R . .
C77 C 1.2885(3) 0.2362(3) 0.74883(18) 0.0566(9) Uani 1 1 d . . .
C78 C 1.2603(3) 0.3505(3) 0.72601(17) 0.0500(8) Uani 1 1 d . . .
C79 C 1.2744(3) 0.5076(3) 0.65359(18) 0.0526(8) Uani 1 1 d . . .
C80 C 1.3185(3) 0.5735(3) 0.5966(2) 0.0595(9) Uani 1 1 d . . .
C81 C 1.4212(3) 0.5620(4) 0.5826(2) 0.0769(12) Uani 1 1 d . . .
H81A H 1.4782 0.5038 0.6138 0.092 Uiso 1 1 calc R . .
C82 C 1.4359(5) 0.6392(5) 0.5211(3) 0.1000(16) Uani 1 1 d . . .
H82A H 1.5042 0.6333 0.5111 0.120 Uiso 1 1 calc R . .
C83 C 1.3537(5) 0.7246(5) 0.4739(3) 0.1053(18) Uani 1 1 d . . .
H83A H 1.3672 0.7758 0.4334 0.126 Uiso 1 1 calc R . .
C84 C 1.2530(4) 0.7362(4) 0.4848(2) 0.0853(13) Uani 1 1 d . . .
H84A H 1.1979 0.7929 0.4512 0.102 Uiso 1 1 calc R . .
C85 C 1.2339(3) 0.6607(3) 0.5478(2) 0.0614(9) Uani 1 1 d . . .
C86 C 1.1377(3) 0.6484(3) 0.57489(19) 0.0555(9) Uani 1 1 d . . .
C87 C 0.9843(3) 0.6348(3) 0.56769(19) 0.0531(8) Uani 1 1 d . . .
C88 C 0.9036(3) 0.6310(3) 0.53101(19) 0.0565(9) Uani 1 1 d . . .
C89 C 0.8395(3) 0.7006(3) 0.4661(2) 0.0704(11) Uani 1 1 d . . .
H89A H 0.8442 0.7644 0.4360 0.084 Uiso 1 1 calc R . .
C90 C 0.7692(3) 0.6720(4) 0.4478(2) 0.0818(14) Uani 1 1 d . . .
H90A H 0.7221 0.7200 0.4067 0.098 Uiso 1 1 calc R . .
C91 C 0.7662(3) 0.5753(4) 0.4880(2) 0.0760(12) Uani 1 1 d . . .
H91A H 0.7195 0.5580 0.4720 0.091 Uiso 1 1 calc R . .
C92 C 0.8296(3) 0.5032(3) 0.5510(2) 0.0644(10) Uani 1 1 d . . .
H92A H 0.8280 0.4368 0.5773 0.077 Uiso 1 1 calc R . .
C93 C 0.8969(3) 0.5332(3) 0.57423(19) 0.0546(8) Uani 1 1 d . . .
C94 C 0.9721(3) 0.4774(3) 0.63831(18) 0.0491(8) Uani 1 1 d . . .
O2 O 0.43418(19) 0.78767(19) 0.87256(15) 0.0629(6) Uani 1 1 d . . .
C95 C 0.5245(3) 0.7417(2) 0.87356(15) 0.0369(6) Uani 1 1 d . . .
C34 C 0.6291(9) 1.0572(8) 0.4765(4) 0.144(3) Uani 1 1 d U . .
H34A H 0.6146 1.0986 0.4255 0.172 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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
C95 Ru1 N4 93.45(10) . . ?
C95 Ru1 N3 92.26(10) . . ?
N4 Ru1 N3 90.57(8) . . ?
C95 Ru1 N1 90.50(11) . . ?
N4 Ru1 N1 89.32(8) . . ?
N3 Ru1 N1 177.24(9) . . ?
C95 Ru1 N2 90.65(10) . . ?
N4 Ru1 N2 175.89(9) . . ?
N3 Ru1 N2 89.49(9) . . ?
N1 Ru1 N2 90.42(9) . . ?
C95 Ru1 N5 178.47(9) . . ?
N4 Ru1 N5 85.75(9) . . ?
N3 Ru1 N5 86.45(8) . . ?
N1 Ru1 N5 90.80(8) . . ?
N2 Ru1 N5 90.15(9) . . ?
O1 B1 N6 118.1(3) . . ?
O1 B1 N8 109.3(3) . . ?
N6 B1 N8 104.7(3) . . ?
O1 B1 N10 115.4(3) . . ?
N6 B1 N10 103.8(3) . . ?
N8 B1 N10 104.1(3) . . ?
C62 O1 B1 125.0(2) . . ?
C1 N1 C4 107.1(2) . . ?
C1 N1 Ru1 126.90(17) . . ?
C4 N1 Ru1 125.36(18) . . ?
C9 N2 C6 107.2(2) . . ?
C9 N2 Ru1 126.60(18) . . ?
C6 N2 Ru1 126.20(18) . . ?
C11 N3 C14 107.5(2) . . ?
C11 N3 Ru1 126.83(17) . . ?
C14 N3 Ru1 125.60(18) . . ?
C19 N4 C16 107.1(2) . . ?
C19 N4 Ru1 126.87(17) . . ?
C16 N4 Ru1 125.81(18) . . ?
C61 N5 C65 117.6(3) . . ?
C61 N5 Ru1 120.92(18) . . ?
C65 N5 Ru1 121.0(2) . . ?
C78 N6 C71 111.7(3) . . ?
C78 N6 B1 122.6(3) . . ?
C71 N6 B1 123.7(3) . . ?
C78 N7 C79 117.1(3) . . ?
C79 N8 C86 113.7(3) . . ?
C79 N8 B1 123.0(3) . . ?
C86 N8 B1 122.7(3) . . ?
C87 N9 C86 117.1(3) . . ?
C87 N10 C94 113.1(3) . . ?
C87 N10 B1 122.2(3) . . ?
C94 N10 B1 123.4(3) . . ?
C94 N11 C71 117.5(3) . . ?
N1 C1 C20 125.1(2) . . ?
N1 C1 C2 109.3(2) . . ?
C20 C1 C2 125.6(2) . . ?
C3 C2 C1 107.4(2) . . ?
C2 C3 C4 107.7(2) . . ?
N1 C4 C5 126.2(2) . . ?
N1 C4 C3 108.4(2) . . ?
C5 C4 C3 125.4(2) . . ?
C4 C5 C6 125.4(2) . . ?
C4 C5 C21 116.8(3) . . ?
C6 C5 C21 117.7(2) . . ?
N2 C6 C5 126.0(2) . . ?
N2 C6 C7 108.6(2) . . ?
C5 C6 C7 125.4(2) . . ?
C8 C7 C6 107.9(2) . . ?
C7 C8 C9 107.3(3) . . ?
N2 C9 C10 125.6(2) . . ?
N2 C9 C8 108.9(2) . . ?
C10 C9 C8 125.5(3) . . ?
C11 C10 C9 125.7(3) . . ?
C11 C10 C31 117.4(3) . . ?
C9 C10 C31 117.0(3) . . ?
N3 C11 C10 125.3(2) . . ?
N3 C11 C12 108.6(2) . . ?
C10 C11 C12 126.1(3) . . ?
C13 C12 C11 107.9(3) . . ?
C12 C13 C14 107.4(2) . . ?
N3 C14 C15 125.7(2) . . ?
N3 C14 C13 108.5(2) . . ?
C15 C14 C13 125.8(2) . . ?
C16 C15 C14 126.3(2) . . ?
C16 C15 C41 117.1(2) . . ?
C14 C15 C41 116.6(2) . . ?
N4 C16 C15 125.7(2) . . ?
N4 C16 C17 108.8(2) . . ?
C15 C16 C17 125.4(2) . . ?
C18 C17 C16 107.8(2) . . ?
C17 C18 C19 107.3(2) . . ?
N4 C19 C20 125.5(2) . . ?
N4 C19 C18 108.9(2) . . ?
C20 C19 C18 125.5(2) . . ?
C19 C20 C1 125.4(2) . . ?
C19 C20 C51 117.7(2) . . ?
C1 C20 C51 116.6(2) . . ?
C22 C21 C26 118.7(3) . . ?
C22 C21 C5 119.9(3) . . ?
C26 C21 C5 121.4(3) . . ?
C21 C22 C23 121.0(3) . . ?
C24 C23 C22 119.3(4) . . ?
C25 C24 C23 120.7(3) . . ?
C24 C25 C26 119.8(3) . . ?
C21 C26 C25 120.4(3) . . ?
C36 C31 C32 118.5(5) . . ?
C36 C31 C10 120.9(5) . . ?
C32 C31 C10 120.6(5) . . ?
C31 C32 C33 130.0(8) . . ?
C34 C33 C32 105.1(8) . . ?
C34 C35 C36 110.1(8) . . ?
C31 C36 C35 118.4(8) . . ?
C42 C41 C46 118.5(3) . . ?
C42 C41 C15 120.1(3) . . ?
C46 C41 C15 121.4(3) . . ?
C41 C42 C43 120.0(4) . . ?
C44 C43 C42 120.5(5) . . ?
C43 C44 C45 120.2(4) . . ?
C44 C45 C46 120.1(5) . . ?
C41 C46 C45 120.6(4) . . ?
C52 C51 C56 118.6(3) . . ?
C52 C51 C20 120.2(3) . . ?
C56 C51 C20 121.2(3) . . ?
C51 C52 C53 120.7(3) . . ?
C54 C53 C52 120.3(4) . . ?
C55 C54 C53 119.9(3) . . ?
C54 C55 C56 120.2(3) . . ?
C51 C56 C55 120.3(3) . . ?
N5 C61 C62 123.7(3) . . ?
O1 C62 C61 119.8(3) . . ?
O1 C62 C63 122.0(3) . . ?
C61 C62 C63 118.0(3) . . ?
C64 C63 C62 118.6(3) . . ?
C65 C64 C63 119.6(3) . . ?
N5 C65 C64 122.5(3) . . ?
N11 C71 N6 122.4(3) . . ?
N11 C71 C72 129.6(3) . . ?
N6 C71 C72 106.0(3) . . ?
C73 C72 C77 121.9(4) . . ?
C73 C72 C71 130.9(4) . . ?
C77 C72 C71 106.6(3) . . ?
C72 C73 C74 117.5(4) . . ?
C73 C74 C75 120.2(4) . . ?
C76 C75 C74 122.7(4) . . ?
C75 C76 C77 118.3(4) . . ?
C76 C77 C72 119.4(4) . . ?
C76 C77 C78 132.2(4) . . ?
C72 C77 C78 107.8(3) . . ?
N7 C78 N6 122.3(3) . . ?
N7 C78 C77 129.2(3) . . ?
N6 C78 C77 106.5(3) . . ?
N8 C79 N7 122.4(3) . . ?
N8 C79 C80 105.8(3) . . ?
N7 C79 C80 130.1(3) . . ?
C81 C80 C85 120.1(4) . . ?
C81 C80 C79 132.8(4) . . ?
C85 C80 C79 107.0(3) . . ?
C82 C81 C80 117.7(5) . . ?
C83 C82 C81 122.3(5) . . ?
C84 C83 C82 121.4(5) . . ?
C83 C84 C85 118.3(5) . . ?
C84 C85 C80 120.1(4) . . ?
C84 C85 C86 132.3(4) . . ?
C80 C85 C86 107.5(3) . . ?
N9 C86 N8 122.4(3) . . ?
N9 C86 C85 131.1(3) . . ?
N8 C86 C85 104.9(3) . . ?
N9 C87 N10 122.6(3) . . ?
N9 C87 C88 130.1(3) . . ?
N10 C87 C88 105.6(3) . . ?
C89 C88 C93 119.9(4) . . ?
C89 C88 C87 133.0(4) . . ?
C93 C88 C87 107.1(3) . . ?
C90 C89 C88 117.7(4) . . ?
C91 C90 C89 122.1(4) . . ?
C90 C91 C92 122.1(4) . . ?
C91 C92 C93 117.2(4) . . ?
C92 C93 C88 120.8(3) . . ?
C92 C93 C94 131.3(4) . . ?
C88 C93 C94 107.8(3) . . ?
N11 C94 N10 122.5(3) . . ?
N11 C94 C93 131.1(3) . . ?
N10 C94 C93 104.9(3) . . ?
O2 C95 Ru1 178.8(2) . . ?
C35 C34 C33 136.7(8) . . ?
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 C95 1.828(3) . ?
Ru1 N4 2.047(2) . ?
Ru1 N3 2.048(2) . ?
Ru1 N1 2.052(2) . ?
Ru1 N2 2.053(2) . ?
Ru1 N5 2.204(2) . ?
B1 O1 1.442(4) . ?
B1 N6 1.485(4) . ?
B1 N8 1.491(5) . ?
B1 N10 1.501(4) . ?
O1 C62 1.357(4) . ?
N1 C1 1.365(3) . ?
N1 C4 1.384(3) . ?
N2 C9 1.365(4) . ?
N2 C6 1.372(3) . ?
N3 C11 1.368(3) . ?
N3 C14 1.383(3) . ?
N4 C19 1.376(3) . ?
N4 C16 1.379(3) . ?
N5 C61 1.331(4) . ?
N5 C65 1.342(3) . ?
N6 C78 1.374(4) . ?
N6 C71 1.374(4) . ?
N7 C78 1.345(4) . ?
N7 C79 1.352(4) . ?
N8 C79 1.348(4) . ?
N8 C86 1.360(4) . ?
N9 C87 1.342(5) . ?
N9 C86 1.352(5) . ?
N10 C87 1.368(4) . ?
N10 C94 1.371(4) . ?
N11 C94 1.328(4) . ?
N11 C71 1.334(4) . ?
C1 C20 1.409(4) . ?
C1 C2 1.440(4) . ?
C2 C3 1.343(4) . ?
C3 C4 1.444(4) . ?
C4 C5 1.398(4) . ?
C5 C6 1.400(4) . ?
C5 C21 1.505(4) . ?
C6 C7 1.437(4) . ?
C7 C8 1.332(4) . ?
C8 C9 1.443(4) . ?
C9 C10 1.401(4) . ?
C10 C11 1.398(4) . ?
C10 C31 1.496(4) . ?
C11 C12 1.442(4) . ?
C12 C13 1.343(4) . ?
C13 C14 1.441(4) . ?
C14 C15 1.395(4) . ?
C15 C16 1.388(4) . ?
C15 C41 1.514(4) . ?
C16 C17 1.430(4) . ?
C17 C18 1.351(4) . ?
C18 C19 1.438(4) . ?
C19 C20 1.394(4) . ?
C20 C51 1.507(4) . ?
C21 C22 1.361(5) . ?
C21 C26 1.372(4) . ?
C22 C23 1.386(4) . ?
C23 C24 1.364(5) . ?
C24 C25 1.348(5) . ?
C25 C26 1.391(4) . ?
C31 C36 1.319(8) . ?
C31 C32 1.352(8) . ?
C32 C33 1.373(7) . ?
C33 C34 1.372(12) . ?
C35 C34 1.277(12) . ?
C35 C36 1.553(10) . ?
C41 C42 1.361(5) . ?
C41 C46 1.370(5) . ?
C42 C43 1.398(5) . ?
C43 C44 1.341(7) . ?
C44 C45 1.343(7) . ?
C45 C46 1.390(5) . ?
C51 C52 1.371(4) . ?
C51 C56 1.382(4) . ?
C52 C53 1.386(4) . ?
C53 C54 1.364(5) . ?
C54 C55 1.359(5) . ?
C55 C56 1.394(4) . ?
C61 C62 1.377(4) . ?
C62 C63 1.387(4) . ?
C63 C64 1.381(5) . ?
C64 C65 1.366(4) . ?
C71 C72 1.468(5) . ?
C72 C73 1.374(5) . ?
C72 C77 1.413(5) . ?
C73 C74 1.386(6) . ?
C74 C75 1.397(7) . ?
C75 C76 1.348(6) . ?
C76 C77 1.391(5) . ?
C77 C78 1.443(5) . ?
C79 C80 1.450(5) . ?
C80 C81 1.386(5) . ?
C80 C85 1.405(5) . ?
C81 C82 1.371(6) . ?
C82 C83 1.365(7) . ?
C83 C84 1.353(7) . ?
C84 C85 1.397(5) . ?
C85 C86 1.457(5) . ?
C87 C88 1.453(5) . ?
C88 C89 1.390(5) . ?
C88 C93 1.412(5) . ?
C89 C90 1.371(6) . ?
C90 C91 1.364(6) . ?
C91 C92 1.364(5) . ?
C92 C93 1.396(5) . ?
C93 C94 1.457(4) . ?
O2 C95 1.141(4) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.003 695.8 104.8
2 0.347 0.559 0.416 9.2 0.1
3 0.430 0.887 0.687 9.6 -0.4
4 0.466 0.252 0.619 13.2 0.0
5 0.534 0.748 0.381 13.2 -0.1
6 0.569 0.113 0.313 9.0 -0.4
7 0.653 0.441 0.584 9.2 0.0
