#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/66/7106642.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_7106642
loop_
_publ_author_name
'Lucile Bernet'
'Ralte Lalrempuia'
'Wadih Ghattas'
'Helge Muller-Bunz'
'Laura Vigara'
'Antoni Llobet'
'Martin Albrecht'
_publ_section_title
;
 Tunable single-site ruthenium catalysts for efficient water oxidation
;
_journal_name_full               Chem.Commun.
_journal_page_first              8058
_journal_paper_doi               10.1039/c1cc12615f
_journal_volume                  47
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C22 H24 N8 Ru, 2 (C24 H20 B), 0.75 (C2 H3 N), 0.25 (C4 H10 O)'
_chemical_formula_sum            'C72.5 H68.75 B2 N8.75 O0.25 Ru'
_chemical_formula_weight         1189.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.555(3)
_cell_length_b                   11.8292(9)
_cell_length_c                   14.7547(12)
_cell_measurement_reflns_used    7873
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.96
_cell_measurement_theta_min      2.21
_cell_volume                     6205.6(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            93844
_diffrn_reflns_theta_full        24.83
_diffrn_reflns_theta_max         24.83
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.9703
_exptl_absorpt_correction_T_min  0.9144
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.504
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         10681
_refine_ls_number_restraints     221
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0389
_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)+(0.0425P)²+3.5134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                10270
_reflns_number_total             10681
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1cc12615f.txt
_cod_data_source_block           alb09(3d')
_cod_original_cell_volume        6205.6(8)
_cod_original_formula_sum        'C72.50 H68.75 B2 N8.75 O0.25 Ru'
_cod_database_code               7106642
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, 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
Ru Ru 0.864982(6) 0.578000(18) 0.92069(2) 0.02047(7) Uani 1 1 d U . .
N1 N 0.86012(9) 0.7133(3) 0.8307(2) 0.0356(7) Uani 1 1 d U . .
C1 C 0.83498(14) 0.7180(4) 0.7640(3) 0.0518(12) Uani 1 1 d U . .
H1 H 0.8165 0.6627 0.7599 0.062 Uiso 1 1 calc R . .
C2 C 0.83608(18) 0.8062(5) 0.6990(3) 0.0747(17) Uani 1 1 d U . .
H2 H 0.8185 0.8080 0.6522 0.090 Uiso 1 1 calc R . .
C3 C 0.8627(2) 0.8882(5) 0.7048(4) 0.085(2) Uani 1 1 d U . .
H3 H 0.8638 0.9456 0.6618 0.102 Uiso 1 1 calc R . .
C4 C 0.88763(18) 0.8851(3) 0.7742(3) 0.0688(16) Uani 1 1 d U . .
H4 H 0.9058 0.9412 0.7794 0.083 Uiso 1 1 calc R . .
C5 C 0.88608(13) 0.7982(3) 0.8376(3) 0.0467(10) Uani 1 1 d U . .
C6 C 0.90938(11) 0.7805(2) 0.9157(4) 0.0400(8) Uani 1 1 d U . .
C7 C 0.90439(9) 0.6829(3) 0.9683(2) 0.0258(7) Uani 1 1 d U . .
N2 N 0.93569(12) 0.8444(3) 0.9579(3) 0.0551(11) Uani 1 1 d U . .
C9 C 0.95215(19) 0.9537(3) 0.9315(5) 0.099(2) Uani 1 1 d U . .
H9A H 0.9695 0.9782 0.9774 0.148 Uiso 1 1 calc R . .
H9B H 0.9325 1.0088 0.9249 0.148 Uiso 1 1 calc R . .
H9C H 0.9652 0.9455 0.8750 0.148 Uiso 1 1 calc R . .
N8 N 0.94828(10) 0.7978(3) 1.0326(3) 0.0516(10) Uani 1 1 d U . .
N3 N 0.92878(8) 0.7006(2) 1.0370(2) 0.0314(7) Uani 1 1 d U . .
C10 C 0.93486(9) 0.6319(3) 1.1153(3) 0.0327(8) Uani 1 1 d U . .
C11 C 0.92936(12) 0.6764(4) 1.2002(3) 0.0472(11) Uani 1 1 d U . .
H11 H 0.9223 0.7516 1.2068 0.057 Uiso 1 1 calc R . .
C12 C 0.93432(14) 0.6095(4) 1.2753(3) 0.0561(12) Uani 1 1 d U . .
H12 H 0.9309 0.6394 1.3330 0.067 Uiso 1 1 calc R . .
C13 C 0.94449(12) 0.4963(4) 1.2645(3) 0.0493(11) Uani 1 1 d U . .
H13 H 0.9474 0.4499 1.3148 0.059 Uiso 1 1 calc R . .
C14 C 0.95025(10) 0.4538(3) 1.1782(3) 0.0370(9) Uani 1 1 d U . .
H14 H 0.9574 0.3787 1.1712 0.044 Uiso 1 1 calc R . .
C15 C 0.94570(9) 0.5194(3) 1.1039(3) 0.0330(8) Uani 1 1 d U . .
H15 H 0.9497 0.4901 1.0463 0.040 Uiso 1 1 calc R . .
N4 N 0.87141(7) 0.4452(2) 1.00554(18) 0.0188(6) Uani 1 1 d U . .
C16 C 0.87333(8) 0.3669(3) 1.0503(2) 0.0236(7) Uani 1 1 d U . .
C17 C 0.87681(10) 0.2670(3) 1.1067(3) 0.0350(9) Uani 1 1 d U . .
H17A H 0.8872 0.2062 1.0717 0.052 Uiso 1 1 calc R . .
H17B H 0.8524 0.2456 1.1289 0.052 Uiso 1 1 calc R . .
H17C H 0.8931 0.2831 1.1570 0.052 Uiso 1 1 calc R . .
N5 N 0.82158(8) 0.4852(2) 0.85986(18) 0.0257(6) Uani 1 1 d U . .
C18 C 0.79771(10) 0.4337(3) 0.8294(2) 0.0263(7) Uani 1 1 d U . .
C19 C 0.76735(10) 0.3681(3) 0.7891(2) 0.0276(7) Uani 1 1 d U . .
H19A H 0.7534 0.4150 0.7480 0.041 Uiso 1 1 calc R . .
H19B H 0.7509 0.3412 0.8361 0.041 Uiso 1 1 calc R . .
H19C H 0.7777 0.3050 0.7568 0.041 Uiso 1 1 calc R . .
N6 N 0.90324(8) 0.5126(2) 0.83467(18) 0.0232(6) Uani 1 1 d U . .
C20 C 0.92715(10) 0.4829(3) 0.7892(2) 0.0274(8) Uani 1 1 d U . .
C21 C 0.95860(12) 0.4478(3) 0.7317(3) 0.0463(11) Uani 1 1 d U . .
H21A H 0.9662 0.5099 0.6939 0.069 Uiso 1 1 calc R . .
H21B H 0.9509 0.3856 0.6942 0.069 Uiso 1 1 calc R . .
H21C H 0.9793 0.4249 0.7691 0.069 Uiso 1 1 calc R . .
N7 N 0.82892(7) 0.6480(2) 1.00979(18) 0.0219(6) Uani 1 1 d U . .
C22 C 0.81157(9) 0.6893(3) 1.0647(2) 0.0234(7) Uani 1 1 d U . .
C23 C 0.78934(10) 0.7431(3) 1.1356(2) 0.0279(8) Uani 1 1 d U . .
H23A H 0.8036 0.8032 1.1625 0.042 Uiso 1 1 calc R . .
H23B H 0.7831 0.6882 1.1812 0.042 Uiso 1 1 calc R . .
H23C H 0.7666 0.7731 1.1099 0.042 Uiso 1 1 calc R . .
B1 B 0.77517(11) 0.0676(3) 0.9734(3) 0.0235(8) Uani 1 1 d U . .
C24 C 0.80469(9) 0.0448(3) 1.0557(2) 0.0218(7) Uani 1 1 d U . .
C25 C 0.79726(11) 0.0724(3) 1.1464(3) 0.0232(8) Uani 1 1 d U . .
H25 H 0.7751 0.1108 1.1596 0.028 Uiso 1 1 calc R . .
C26 C 0.82122(10) 0.0456(3) 1.2171(2) 0.0285(8) Uani 1 1 d U . .
H26 H 0.8150 0.0665 1.2760 0.034 Uiso 1 1 calc R . .
C27 C 0.85457(10) -0.0125(3) 1.2005(2) 0.0293(8) Uani 1 1 d U . .
H27 H 0.8708 -0.0308 1.2476 0.035 Uiso 1 1 calc R . .
C28 C 0.86283(10) -0.0423(3) 1.1125(3) 0.0293(8) Uani 1 1 d U . .
H28 H 0.8849 -0.0813 1.0999 0.035 Uiso 1 1 calc R . .
C29 C 0.83846(9) -0.0146(3) 1.0427(2) 0.0242(7) Uani 1 1 d U . .
H29 H 0.8448 -0.0365 0.9841 0.029 Uiso 1 1 calc R . .
C30 C 0.74879(9) -0.0468(3) 0.9745(2) 0.0224(7) Uani 1 1 d U . .
C31 C 0.71793(9) -0.0575(3) 1.0334(2) 0.0256(7) Uani 1 1 d U . .
H31 H 0.7110 0.0048 1.0680 0.031 Uiso 1 1 calc R . .
C32 C 0.69763(9) -0.1549(3) 1.0425(2) 0.0276(7) Uani 1 1 d U . .
H32 H 0.6775 -0.1576 1.0827 0.033 Uiso 1 1 calc R . .
C33 C 0.70689(10) -0.2500(3) 0.9917(3) 0.0314(8) Uani 1 1 d U . .
H33 H 0.6932 -0.3166 0.9976 0.038 Uiso 1 1 calc R . .
C34 C 0.73692(9) -0.2432(3) 0.9324(3) 0.0319(8) Uani 1 1 d U . .
H34 H 0.7433 -0.3056 0.8972 0.038 Uiso 1 1 calc R . .
C35 C 0.75769(8) -0.1439(2) 0.9249(3) 0.0262(6) Uani 1 1 d U . .
H35 H 0.7781 -0.1421 0.8856 0.031 Uiso 1 1 calc R . .
C36 C 0.79606(9) 0.0892(3) 0.8760(2) 0.0212(7) Uani 1 1 d U . .
C37 C 0.78001(10) 0.0590(3) 0.7930(2) 0.0247(7) Uani 1 1 d U . .
H37 H 0.7575 0.0187 0.7929 0.030 Uiso 1 1 calc R . .
C38 C 0.79631(12) 0.0867(3) 0.7112(3) 0.0279(9) Uani 1 1 d U . .
H38 H 0.7847 0.0647 0.6575 0.033 Uiso 1 1 calc R . .
C39 C 0.82952(9) 0.1465(3) 0.7079(2) 0.0251(7) Uani 1 1 d U . .
H39 H 0.8407 0.1634 0.6526 0.030 Uiso 1 1 calc R . .
C40 C 0.84583(9) 0.1807(3) 0.7882(2) 0.0267(7) Uani 1 1 d U . .
H40 H 0.8677 0.2236 0.7873 0.032 Uiso 1 1 calc R . .
C41 C 0.82957(9) 0.1511(3) 0.8702(2) 0.0223(7) Uani 1 1 d U . .
H41 H 0.8414 0.1733 0.9236 0.027 Uiso 1 1 calc R . .
C42 C 0.75002(9) 0.1829(3) 0.9879(2) 0.0216(7) Uani 1 1 d U . .
C43 C 0.71370(9) 0.1945(3) 0.9527(2) 0.0268(8) Uani 1 1 d U . .
H43 H 0.7022 0.1317 0.9267 0.032 Uiso 1 1 calc R . .
C44 C 0.69416(9) 0.2965(3) 0.9551(2) 0.0310(8) Uani 1 1 d U . .
H44 H 0.6699 0.3005 0.9319 0.037 Uiso 1 1 calc R . .
C45 C 0.71050(10) 0.3911(3) 0.9914(3) 0.0312(8) Uani 1 1 d U . .
H45 H 0.6974 0.4591 0.9930 0.037 Uiso 1 1 calc R . .
C46 C 0.74629(10) 0.3847(3) 1.0254(2) 0.0282(8) Uani 1 1 d U . .
H46 H 0.7577 0.4487 1.0496 0.034 Uiso 1 1 calc R . .
C47 C 0.76572(9) 0.2817(3) 1.0235(2) 0.0246(7) Uani 1 1 d U . .
H47 H 0.7900 0.2789 1.0469 0.030 Uiso 1 1 calc R . .
B2 B 0.96771(10) 0.7961(3) 0.5412(3) 0.0219(7) Uani 1 1 d U . .
C48 C 0.94498(9) 0.6743(3) 0.5346(2) 0.0231(7) Uani 1 1 d U . .
C49 C 0.90804(10) 0.6604(3) 0.5652(3) 0.0328(8) Uani 1 1 d U . .
H49 H 0.8953 0.7232 0.5877 0.039 Uiso 1 1 calc R . .
C50 C 0.88947(11) 0.5571(3) 0.5636(3) 0.0410(10) Uani 1 1 d U . .
H50 H 0.8649 0.5518 0.5846 0.049 Uiso 1 1 calc R . .
C51 C 0.90761(12) 0.4622(3) 0.5306(3) 0.0440(10) Uani 1 1 d U . .
H51 H 0.8952 0.3931 0.5284 0.053 Uiso 1 1 calc R . .
C52 C 0.94432(11) 0.4712(3) 0.5011(3) 0.0361(9) Uani 1 1 d U . .
H52 H 0.9571 0.4077 0.4803 0.043 Uiso 1 1 calc R . .
C53 C 0.96210(10) 0.5758(3) 0.5025(2) 0.0278(7) Uani 1 1 d U . .
H53 H 0.9866 0.5804 0.4810 0.033 Uiso 1 1 calc R . .
C54 C 0.98940(9) 0.8010(3) 0.6405(2) 0.0215(7) Uani 1 1 d U . .
C55 C 0.97557(9) 0.7453(3) 0.7172(2) 0.0251(7) Uani 1 1 d U . .
H55 H 0.9533 0.7046 0.7119 0.030 Uiso 1 1 calc R . .
C56 C 0.99338(11) 0.7478(3) 0.8006(3) 0.0355(8) Uani 1 1 d U . .
H56 H 0.9830 0.7086 0.8491 0.043 Uiso 1 1 calc R . .
C57 C 1.02628(11) 0.8078(3) 0.8125(2) 0.0351(8) Uani 1 1 d U . .
H57 H 1.0386 0.8088 0.8681 0.042 Uiso 1 1 calc R . .
C58 C 1.04045(10) 0.8670(3) 0.7380(2) 0.0322(8) Uani 1 1 d U . .
H58 H 1.0622 0.9100 0.7444 0.039 Uiso 1 1 calc R . .
C59 C 1.02259(9) 0.8625(3) 0.6552(2) 0.0234(7) Uani 1 1 d U . .
H59 H 1.0330 0.9020 0.6069 0.028 Uiso 1 1 calc R . .
C60 C 0.93958(9) 0.9057(3) 0.5319(2) 0.0222(7) Uani 1 1 d U . .
C61 C 0.90855(9) 0.9076(3) 0.4742(2) 0.0273(7) Uani 1 1 d U . .
H61 H 0.9018 0.8410 0.4449 0.033 Uiso 1 1 calc R . .
C62 C 0.88730(9) 1.0034(3) 0.4581(2) 0.0292(7) Uani 1 1 d U . .
H62 H 0.8667 0.9998 0.4195 0.035 Uiso 1 1 calc R . .
C63 C 0.89665(9) 1.1052(3) 0.4996(2) 0.0289(8) Uani 1 1 d U . .
H63 H 0.8827 1.1702 0.4886 0.035 Uiso 1 1 calc R . .
C64 C 0.92705(10) 1.1077(3) 0.5573(2) 0.0290(8) Uani 1 1 d U . .
H64 H 0.9337 1.1748 0.5859 0.035 Uiso 1 1 calc R . .
C65 C 0.94796(9) 1.0091(3) 0.5730(2) 0.0236(7) Uani 1 1 d U . .
H65 H 0.9683 1.0128 0.6124 0.028 Uiso 1 1 calc R . .
C66 C 0.99777(9) 0.8013(3) 0.4560(2) 0.0213(7) Uani 1 1 d U . .
C67 C 0.98839(9) 0.8472(3) 0.3720(2) 0.0248(7) Uani 1 1 d U . .
H67 H 0.9643 0.8762 0.3642 0.030 Uiso 1 1 calc R . .
C68 C 1.01297(10) 0.8518(3) 0.2998(2) 0.0281(7) Uani 1 1 d U . .
H68 H 1.0051 0.8825 0.2450 0.034 Uiso 1 1 calc R . .
C69 C 1.04927(10) 0.8109(3) 0.3085(2) 0.0277(7) Uani 1 1 d U . .
H69 H 1.0663 0.8163 0.2608 0.033 Uiso 1 1 calc R . .
C70 C 1.05960(10) 0.7622(3) 0.3894(2) 0.0264(7) Uani 1 1 d U . .
H70 H 1.0837 0.7326 0.3963 0.032 Uiso 1 1 calc R . .
C71 C 1.03429(10) 0.7570(3) 0.4608(2) 0.0245(7) Uani 1 1 d U . .
H71 H 1.0419 0.7224 0.5143 0.029 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
C7 Ru N7 87.82(12) . . ?
C7 Ru N6 89.22(12) . . ?
N7 Ru N6 177.00(11) . . ?
C7 Ru N4 100.70(12) . . ?
N7 Ru N4 89.27(10) . . ?
N6 Ru N4 90.87(10) . . ?
C7 Ru N1 78.77(14) . . ?
N7 Ru N1 92.71(10) . . ?
N6 Ru N1 87.13(10) . . ?
N4 Ru N1 177.94(11) . . ?
C7 Ru N5 172.62(13) . . ?
N7 Ru N5 91.50(10) . . ?
N6 Ru N5 91.50(11) . . ?
N4 Ru N5 86.63(10) . . ?
N1 Ru N5 93.92(12) . . ?
C1 N1 C5 118.5(4) . . ?
C1 N1 Ru 124.0(3) . . ?
C5 N1 Ru 117.4(3) . . ?
N1 C1 C2 120.8(5) . . ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C3 C2 C1 120.1(6) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 119.0(5) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 120.2(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 121.3(5) . . ?
N1 C5 C6 110.1(3) . . ?
C4 C5 C6 128.7(5) . . ?
N2 C6 C7 107.0(4) . . ?
N2 C6 C5 133.4(4) . . ?
C7 C6 C5 119.4(4) . . ?
N3 C7 C6 101.9(3) . . ?
N3 C7 Ru 144.1(3) . . ?
C6 C7 Ru 114.0(3) . . ?
N8 N2 C6 112.8(3) . . ?
N8 N2 C9 117.1(5) . . ?
C6 N2 C9 130.0(5) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 N8 N3 103.0(3) . . ?
N8 N3 C7 115.3(3) . . ?
N8 N3 C10 116.6(3) . . ?
C7 N3 C10 128.0(3) . . ?
C11 C10 C15 120.9(4) . . ?
C11 C10 N3 119.9(3) . . ?
C15 C10 N3 119.1(3) . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 119.5(4) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 121.3(4) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C10 118.9(4) . . ?
C14 C15 H15 120.6 . . ?
C10 C15 H15 120.6 . . ?
C16 N4 Ru 175.7(3) . . ?
N4 C16 C17 178.5(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 N5 Ru 177.9(3) . . ?
N5 C18 C19 179.2(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 N6 Ru 173.6(3) . . ?
N6 C20 C21 178.2(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 N7 Ru 173.5(3) . . ?
N7 C22 C23 179.7(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 B1 C36 112.8(3) . . ?
C24 B1 C42 113.0(3) . . ?
C36 B1 C42 103.4(3) . . ?
C24 B1 C30 102.9(3) . . ?
C36 B1 C30 113.3(3) . . ?
C42 B1 C30 111.7(3) . . ?
C25 C24 C29 114.1(3) . . ?
C25 C24 B1 123.5(3) . . ?
C29 C24 B1 122.2(3) . . ?
C26 C25 C24 123.3(3) . . ?
C26 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 118.3(3) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
C27 C28 C29 120.5(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C24 123.5(3) . . ?
C28 C29 H29 118.3 . . ?
C24 C29 H29 118.3 . . ?
C35 C30 C31 115.2(3) . . ?
C35 C30 B1 122.7(3) . . ?
C31 C30 B1 121.7(3) . . ?
C32 C31 C30 123.3(3) . . ?
C32 C31 H31 118.3 . . ?
C30 C31 H31 118.3 . . ?
C31 C32 C33 120.3(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 118.5(3) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C33 C34 C35 120.5(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C30 122.1(3) . . ?
C34 C35 H35 118.9 . . ?
C30 C35 H35 118.9 . . ?
C37 C36 C41 115.3(3) . . ?
C37 C36 B1 122.9(3) . . ?
C41 C36 B1 121.4(3) . . ?
C38 C37 C36 122.3(3) . . ?
C38 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
C39 C38 C37 120.9(4) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 118.7(3) . . ?
C38 C39 H39 120.7 . . ?
C40 C39 H39 120.7 . . ?
C39 C40 C41 120.0(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C36 122.7(3) . . ?
C40 C41 H41 118.7 . . ?
C36 C41 H41 118.7 . . ?
C47 C42 C43 115.3(3) . . ?
C47 C42 B1 121.7(3) . . ?
C43 C42 B1 122.3(3) . . ?
C44 C43 C42 122.4(3) . . ?
C44 C43 H43 118.8 . . ?
C42 C43 H43 118.8 . . ?
C45 C44 C43 120.4(3) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 119.5(3) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C45 C46 C47 119.9(3) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C42 C47 C46 122.5(3) . . ?
C42 C47 H47 118.7 . . ?
C46 C47 H47 118.7 . . ?
C60 B2 C66 107.5(3) . . ?
C60 B2 C48 112.6(3) . . ?
C66 B2 C48 107.7(3) . . ?
C60 B2 C54 109.3(3) . . ?
C66 B2 C54 111.8(3) . . ?
C48 B2 C54 108.0(3) . . ?
C53 C48 C49 114.9(3) . . ?
C53 C48 B2 122.2(3) . . ?
C49 C48 B2 122.8(3) . . ?
C50 C49 C48 122.9(3) . . ?
C50 C49 H49 118.5 . . ?
C48 C49 H49 118.5 . . ?
C51 C50 C49 119.9(4) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C52 C51 C50 119.3(3) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C51 C52 C53 119.6(3) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C52 C53 C48 123.3(3) . . ?
C52 C53 H53 118.3 . . ?
C48 C53 H53 118.3 . . ?
C55 C54 C59 114.5(3) . . ?
C55 C54 B2 122.4(3) . . ?
C59 C54 B2 123.1(3) . . ?
C56 C55 C54 123.2(3) . . ?
C56 C55 H55 118.4 . . ?
C54 C55 H55 118.4 . . ?
C57 C56 C55 120.8(3) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C56 C57 C58 117.6(3) . . ?
C56 C57 H57 121.2 . . ?
C58 C57 H57 121.2 . . ?
C59 C58 C57 120.8(3) . . ?
C59 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C58 C59 C54 123.0(3) . . ?
C58 C59 H59 118.5 . . ?
C54 C59 H59 118.5 . . ?
C61 C60 C65 114.8(3) . . ?
C61 C60 B2 123.1(3) . . ?
C65 C60 B2 121.7(3) . . ?
C62 C61 C60 123.4(3) . . ?
C62 C61 H61 118.3 . . ?
C60 C61 H61 118.3 . . ?
C61 C62 C63 120.2(3) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C64 C63 C62 118.6(3) . . ?
C64 C63 H63 120.7 . . ?
C62 C63 H63 120.7 . . ?
C63 C64 C65 120.1(3) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C60 C65 C64 122.9(3) . . ?
C60 C65 H65 118.5 . . ?
C64 C65 H65 118.5 . . ?
C67 C66 C71 114.3(3) . . ?
C67 C66 B2 122.5(3) . . ?
C71 C66 B2 123.2(3) . . ?
C68 C67 C66 123.4(3) . . ?
C68 C67 H67 118.3 . . ?
C66 C67 H67 118.3 . . ?
C67 C68 C69 120.4(3) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C70 C69 C68 118.4(3) . . ?
C70 C69 H69 120.8 . . ?
C68 C69 H69 120.8 . . ?
C69 C70 C71 120.3(3) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C70 C71 C66 123.1(3) . . ?
C70 C71 H71 118.4 . . ?
C66 C71 H71 118.4 . . ?
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
Ru C7 1.999(3) . ?
Ru N7 2.014(3) . ?
Ru N6 2.015(3) . ?
Ru N4 2.022(3) . ?
Ru N1 2.086(3) . ?
Ru N5 2.096(3) . ?
N1 C1 1.331(5) . ?
N1 C5 1.368(5) . ?
C1 C2 1.418(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.358(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.354(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.434(7) . ?
C6 N2 1.354(6) . ?
C6 C7 1.402(5) . ?
C7 N3 1.351(5) . ?
N2 N8 1.311(6) . ?
N2 C9 1.472(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
N8 N3 1.345(4) . ?
N3 C10 1.428(5) . ?
C10 C11 1.373(5) . ?
C10 C15 1.395(5) . ?
C11 C12 1.372(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.396(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.353(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
N4 C16 1.140(4) . ?
C16 C17 1.451(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
N5 C18 1.137(4) . ?
C18 C19 1.456(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
N6 C20 1.138(4) . ?
C20 C21 1.464(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
N7 C22 1.130(4) . ?
C22 C23 1.457(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
B1 C24 1.628(5) . ?
B1 C36 1.637(5) . ?
B1 C42 1.645(5) . ?
B1 C30 1.646(5) . ?
C24 C25 1.403(5) . ?
C24 C29 1.404(5) . ?
C25 C26 1.384(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.393(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.376(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.386(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C35 1.399(5) . ?
C30 C31 1.405(5) . ?
C31 C32 1.366(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.391(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.383(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.392(4) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.398(5) . ?
C36 C41 1.402(5) . ?
C37 C38 1.378(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.377(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.381(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.386(5) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C47 1.397(5) . ?
C42 C43 1.399(4) . ?
C43 C44 1.393(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.370(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.370(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.402(5) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
B2 C60 1.642(5) . ?
B2 C66 1.651(5) . ?
B2 C48 1.655(4) . ?
B2 C54 1.658(5) . ?
C48 C53 1.397(5) . ?
C48 C49 1.399(5) . ?
C49 C50 1.389(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.383(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.380(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.389(5) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C55 1.397(5) . ?
C54 C59 1.403(4) . ?
C55 C56 1.384(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.379(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.397(5) . ?
C57 H57 0.9300 . ?
C58 C59 1.378(5) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C61 1.394(5) . ?
C60 C65 1.398(4) . ?
C61 C62 1.382(5) . ?
C61 H61 0.9300 . ?
C62 C63 1.391(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.376(5) . ?
C63 H63 0.9300 . ?
C64 C65 1.402(5) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 C67 1.394(4) . ?
C66 C71 1.402(5) . ?
C67 C68 1.379(5) . ?
C67 H67 0.9300 . ?
C68 C69 1.384(5) . ?
C68 H68 0.9300 . ?
C69 C70 1.375(5) . ?
C69 H69 0.9300 . ?
C70 C71 1.387(4) . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 Ru N1 C1 -178.1(3) . . . . ?
N7 Ru N1 C1 -90.8(3) . . . . ?
N6 Ru N1 C1 92.2(3) . . . . ?
N5 Ru N1 C1 0.9(3) . . . . ?
C7 Ru N1 C5 6.5(2) . . . . ?
N7 Ru N1 C5 93.7(2) . . . . ?
N6 Ru N1 C5 -83.3(2) . . . . ?
N4 Ru N1 C5 -69(4) . . . . ?
N5 Ru N1 C5 -174.6(2) . . . . ?
C5 N1 C1 C2 2.8(5) . . . . ?
Ru N1 C1 C2 -172.6(3) . . . . ?
N1 C1 C2 C3 -0.8(6) . . . . ?
C1 C2 C3 C4 -1.0(7) . . . . ?
C2 C3 C4 C5 0.8(7) . . . . ?
C1 N1 C5 C4 -3.1(5) . . . . ?
Ru N1 C5 C4 172.7(3) . . . . ?
C1 N1 C5 C6 177.4(3) . . . . ?
Ru N1 C5 C6 -6.9(4) . . . . ?
C3 C4 C5 N1 1.3(6) . . . . ?
C3 C4 C5 C6 -179.2(4) . . . . ?
N1 C5 C6 N2 -171.3(4) . . . . ?
C4 C5 C6 N2 9.2(7) . . . . ?
N1 C5 C6 C7 3.3(5) . . . . ?
C4 C5 C6 C7 -176.3(4) . . . . ?
N2 C6 C7 N3 0.1(4) . . . . ?
C5 C6 C7 N3 -175.8(3) . . . . ?
N2 C6 C7 Ru 177.8(2) . . . . ?
C5 C6 C7 Ru 1.9(4) . . . . ?
N7 Ru C7 N3 78.8(4) . . . . ?
N6 Ru C7 N3 -100.8(4) . . . . ?
N4 Ru C7 N3 -10.1(4) . . . . ?
N1 Ru C7 N3 171.9(4) . . . . ?
N7 Ru C7 C6 -97.4(2) . . . . ?
N6 Ru C7 C6 83.0(2) . . . . ?
N4 Ru C7 C6 173.7(2) . . . . ?
N1 Ru C7 C6 -4.2(2) . . . . ?
C7 C6 N2 N8 0.0(4) . . . . ?
C5 C6 N2 N8 175.0(4) . . . . ?
C7 C6 N2 C9 178.6(4) . . . . ?
C5 C6 N2 C9 -6.4(7) . . . . ?
C6 N2 N8 N3 -0.1(4) . . . . ?
C9 N2 N8 N3 -178.9(4) . . . . ?
N2 N8 N3 C7 0.2(4) . . . . ?
N2 N8 N3 C10 -176.7(3) . . . . ?
C6 C7 N3 N8 -0.2(4) . . . . ?
Ru C7 N3 N8 -176.6(3) . . . . ?
C6 C7 N3 C10 176.3(3) . . . . ?
Ru C7 N3 C10 -0.1(6) . . . . ?
N8 N3 C10 C11 56.0(5) . . . . ?
C7 N3 C10 C11 -120.4(4) . . . . ?
N8 N3 C10 C15 -125.2(3) . . . . ?
C7 N3 C10 C15 58.4(5) . . . . ?
C15 C10 C11 C12 -0.4(6) . . . . ?
N3 C10 C11 C12 178.4(4) . . . . ?
C10 C11 C12 C13 -0.8(7) . . . . ?
C11 C12 C13 C14 1.4(7) . . . . ?
C12 C13 C14 C15 -0.9(6) . . . . ?
C13 C14 C15 C10 -0.2(6) . . . . ?
C11 C10 C15 C14 0.9(5) . . . . ?
N3 C10 C15 C14 -177.9(3) . . . . ?
C36 B1 C24 C25 150.9(3) . . . . ?
C42 B1 C24 C25 34.1(4) . . . . ?
C30 B1 C24 C25 -86.6(3) . . . . ?
C36 B1 C24 C29 -35.4(4) . . . . ?
C42 B1 C24 C29 -152.2(3) . . . . ?
C30 B1 C24 C29 87.1(4) . . . . ?
C29 C24 C25 C26 1.0(5) . . . . ?
B1 C24 C25 C26 175.2(3) . . . . ?
C24 C25 C26 C27 -0.5(5) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
C26 C27 C28 C29 0.1(5) . . . . ?
C27 C28 C29 C24 0.5(5) . . . . ?
C25 C24 C29 C28 -1.0(5) . . . . ?
B1 C24 C29 C28 -175.2(3) . . . . ?
C24 B1 C30 C35 -89.2(4) . . . . ?
C36 B1 C30 C35 33.0(4) . . . . ?
C42 B1 C30 C35 149.3(3) . . . . ?
C24 B1 C30 C31 83.8(4) . . . . ?
C36 B1 C30 C31 -154.1(3) . . . . ?
C42 B1 C30 C31 -37.8(4) . . . . ?
C35 C30 C31 C32 -0.1(5) . . . . ?
B1 C30 C31 C32 -173.5(3) . . . . ?
C30 C31 C32 C33 -0.4(5) . . . . ?
C31 C32 C33 C34 0.0(5) . . . . ?
C32 C33 C34 C35 1.0(5) . . . . ?
C33 C34 C35 C30 -1.6(6) . . . . ?
C31 C30 C35 C34 1.1(5) . . . . ?
B1 C30 C35 C34 174.4(3) . . . . ?
C24 B1 C36 C37 149.1(3) . . . . ?
C42 B1 C36 C37 -88.5(3) . . . . ?
C30 B1 C36 C37 32.6(4) . . . . ?
C24 B1 C36 C41 -38.2(4) . . . . ?
C42 B1 C36 C41 84.2(3) . . . . ?
C30 B1 C36 C41 -154.7(3) . . . . ?
C41 C36 C37 C38 0.9(5) . . . . ?
B1 C36 C37 C38 174.0(3) . . . . ?
C36 C37 C38 C39 -0.2(5) . . . . ?
C37 C38 C39 C40 -1.5(5) . . . . ?
C38 C39 C40 C41 2.5(5) . . . . ?
C39 C40 C41 C36 -1.7(5) . . . . ?
C37 C36 C41 C40 0.0(4) . . . . ?
B1 C36 C41 C40 -173.2(3) . . . . ?
C24 B1 C42 C47 39.5(4) . . . . ?
C36 B1 C42 C47 -82.8(4) . . . . ?
C30 B1 C42 C47 155.0(3) . . . . ?
C24 B1 C42 C43 -150.9(3) . . . . ?
C36 B1 C42 C43 86.8(3) . . . . ?
C30 B1 C42 C43 -35.4(4) . . . . ?
C47 C42 C43 C44 -1.6(5) . . . . ?
B1 C42 C43 C44 -171.9(3) . . . . ?
C42 C43 C44 C45 1.1(5) . . . . ?
C43 C44 C45 C46 0.1(5) . . . . ?
C44 C45 C46 C47 -0.6(5) . . . . ?
C43 C42 C47 C46 1.1(5) . . . . ?
B1 C42 C47 C46 171.4(3) . . . . ?
C45 C46 C47 C42 0.0(5) . . . . ?
C60 B2 C48 C53 152.0(3) . . . . ?
C66 B2 C48 C53 33.6(4) . . . . ?
C54 B2 C48 C53 -87.2(4) . . . . ?
C60 B2 C48 C49 -31.6(4) . . . . ?
C66 B2 C48 C49 -150.0(3) . . . . ?
C54 B2 C48 C49 89.2(4) . . . . ?
C53 C48 C49 C50 -0.3(5) . . . . ?
B2 C48 C49 C50 -177.0(3) . . . . ?
C48 C49 C50 C51 0.0(6) . . . . ?
C49 C50 C51 C52 1.1(7) . . . . ?
C50 C51 C52 C53 -1.7(6) . . . . ?
C51 C52 C53 C48 1.4(6) . . . . ?
C49 C48 C53 C52 -0.4(5) . . . . ?
B2 C48 C53 C52 176.3(3) . . . . ?
C60 B2 C54 C55 93.5(3) . . . . ?
C66 B2 C54 C55 -147.6(3) . . . . ?
C48 B2 C54 C55 -29.4(4) . . . . ?
C60 B2 C54 C59 -85.3(3) . . . . ?
C66 B2 C54 C59 33.6(4) . . . . ?
C48 B2 C54 C59 151.8(3) . . . . ?
C59 C54 C55 C56 -1.5(5) . . . . ?
B2 C54 C55 C56 179.6(3) . . . . ?
C54 C55 C56 C57 0.7(5) . . . . ?
C55 C56 C57 C58 1.0(5) . . . . ?
C56 C57 C58 C59 -1.8(5) . . . . ?
C57 C58 C59 C54 0.9(5) . . . . ?
C55 C54 C59 C58 0.7(5) . . . . ?
B2 C54 C59 C58 179.6(3) . . . . ?
C66 B2 C60 C61 81.5(4) . . . . ?
C48 B2 C60 C61 -37.0(4) . . . . ?
C54 B2 C60 C61 -157.0(3) . . . . ?
C66 B2 C60 C65 -90.1(4) . . . . ?
C48 B2 C60 C65 151.4(3) . . . . ?
C54 B2 C60 C65 31.4(4) . . . . ?
C65 C60 C61 C62 -0.2(5) . . . . ?
B2 C60 C61 C62 -172.3(3) . . . . ?
C60 C61 C62 C63 0.7(5) . . . . ?
C61 C62 C63 C64 -0.7(5) . . . . ?
C62 C63 C64 C65 0.2(5) . . . . ?
C61 C60 C65 C64 -0.3(5) . . . . ?
B2 C60 C65 C64 171.9(3) . . . . ?
C63 C64 C65 C60 0.3(5) . . . . ?
C60 B2 C66 C67 -31.1(4) . . . . ?
C48 B2 C66 C67 90.5(3) . . . . ?
C54 B2 C66 C67 -151.1(3) . . . . ?
C60 B2 C66 C71 151.1(3) . . . . ?
C48 B2 C66 C71 -87.3(4) . . . . ?
C54 B2 C66 C71 31.1(4) . . . . ?
C71 C66 C67 C68 -1.6(5) . . . . ?
B2 C66 C67 C68 -179.6(3) . . . . ?
C66 C67 C68 C69 -0.8(5) . . . . ?
C67 C68 C69 C70 2.4(5) . . . . ?
C68 C69 C70 C71 -1.5(5) . . . . ?
C69 C70 C71 C66 -1.1(5) . . . . ?
C67 C66 C71 C70 2.6(4) . . . . ?
B2 C66 C71 C70 -179.5(3) . . . . ?
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
_platon_squeeze_void_content
1 0.335 0.070 0.285 130 26 ' 0.75 (C2 H3 N), 0.25 (C4 H10 O) '
2 0.665 -0.070 0.785 130 26 ' 0.75 (C2 H3 N), 0.25 (C4 H10 O) '
3 0.835 0.430 0.285 130 26 ' 0.75 (C2 H3 N), 0.25 (C4 H10 O) '
4 0.165 0.570 0.785 130 26 ' 0.75 (C2 H3 N), 0.25 (C4 H10 O) '
