#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:09:19 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179525 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/22/4342244.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_4342244
loop_
_publ_author_name
'Kosaka, Wataru'
'Morita, Takaumi'
'Yokoyama, Taiga'
'Zhang, Jun'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Fully Electron-Transferred Donor/Acceptor Layered Frameworks with
 TCNQ(2-).
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1518
_journal_page_last               1527
_journal_paper_doi               10.1021/ic502513p
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C88 H46 F24 N6 O20 Ru4'
_chemical_formula_sum            'C88 H46 F24 N6 O20 Ru4'
_chemical_formula_weight         2367.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                74.925(17)
_cell_angle_beta                 78.792(17)
_cell_angle_gamma                79.635(15)
_cell_formula_units_Z            1
_cell_length_a                   10.196(3)
_cell_length_b                   14.230(4)
_cell_length_c                   16.164(4)
_cell_measurement_reflns_used    4829
_cell_measurement_temperature    103
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.99
_cell_volume                     2200.5(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14738
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.994
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168.00
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.019
_refine_diff_density_max         2.67
_refine_diff_density_min         -1.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     640
_refine_ls_number_reflns         7534
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1371P)²+7.8658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2149
_refine_ls_wR_factor_ref         0.2761
_reflns_number_gt                4322
_reflns_number_total             7534
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic502513p_si_002.cif
_cod_data_source_block           '_oCF3-t-PhNO2-2'
_cod_depositor_comments
'Adding full bibliography for 4342238--4342248.cif.'
_cod_original_cell_volume        2200.4(11)
_cod_database_code               4342244
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru(1) Ru 0.47159(9) 0.92582(6) 0.04210(5) 0.0307(3) Uani 1 2 d .
Ru(2) Ru 0.48413(10) 0.49622(7) 0.43276(5) 0.0346(3) Uani 1 2 d .
F(1) F 0.9274(8) 1.0468(5) -0.1939(4) 0.056(2) Uani 1 2 d .
F(2) F 0.8249(8) 0.9237(6) -0.1867(5) 0.0557(19) Uani 1 2 d .
F(3) F 1.0299(10) 0.9278(7) -0.2503(5) 0.081(3) Uani 1 2 d .
F(4) F 0.3700(8) 1.1447(6) -0.2901(5) 0.065(2) Uani 1 2 d .
F(5) F 0.2500(7) 1.0541(5) -0.1879(5) 0.0538(19) Uani 1 2 d .
F(6) F 0.2101(8) 1.0841(6) -0.3198(5) 0.067(2) Uani 1 2 d .
F(7) F 0.7640(9) 0.2626(5) 0.3247(4) 0.062(2) Uani 1 2 d .
F(8) F 0.9666(8) 0.2073(6) 0.3517(5) 0.063(2) Uani 1 2 d .
F(9) F 0.8578(8) 0.3361(5) 0.3947(5) 0.057(2) Uani 1 2 d .
F(10) F 0.3065(8) 0.2460(6) 0.5223(5) 0.063(2) Uani 1 2 d .
F(11) F 0.1700(8) 0.3246(7) 0.4302(5) 0.066(2) Uani 1 2 d .
F(12) F 0.1290(9) 0.1849(6) 0.5138(6) 0.070(2) Uani 1 2 d .
O(1) O 0.6698(7) 0.8718(5) 0.0351(4) 0.0320(17) Uani 1 2 d .
O(2) O 0.7246(8) 1.0181(5) -0.0490(5) 0.0354(18) Uani 1 2 d .
O(3) O 0.4628(7) 0.8861(6) -0.0700(5) 0.0352(18) Uani 1 2 d .
O(4) O 0.5164(7) 1.0332(6) -0.1523(5) 0.0357(18) Uani 1 2 d .
O(5) O 0.5808(8) 0.3569(5) 0.4505(4) 0.0363(18) Uani 1 2 d .
O(6) O 0.6139(8) 0.3648(5) 0.5829(4) 0.0363(18) Uani 1 2 d .
O(7) O 0.3040(8) 0.4451(6) 0.4869(5) 0.0404(19) Uani 1 2 d .
O(8) O 0.3354(8) 0.4511(6) 0.6195(4) 0.0356(18) Uani 1 2 d .
O(9) O 0.8587(11) 0.5441(10) -0.1490(7) 0.082(3) Uani 1 2 d .
O(10) O 0.8140(13) 0.6937(9) -0.1231(8) 0.095(4) Uani 1 2 d .
N(1) N 0.4191(10) 0.7786(7) 0.1162(5) 0.035(2) Uani 1 2 d .
N(2) N 0.4496(9) 0.4976(7) 0.3001(5) 0.032(2) Uani 1 2 d .
N(3) N 0.8291(12) 0.6022(10) -0.1016(9) 0.065(3) Uani 1 2 d .
C(1) C 0.7575(12) 0.9273(7) -0.0103(7) 0.033(3) Uani 1 2 d .
C(2) C 0.9018(11) 0.8821(7) -0.0170(7) 0.032(2) Uani 1 2 d .
C(3) C 0.9893(13) 0.8932(8) -0.0965(8) 0.043(3) Uani 1 2 d .
C(4) C 0.9414(14) 0.9481(9) -0.1810(8) 0.045(3) Uani 1 2 d .
C(5) C 1.1278(13) 0.8504(10) -0.0972(9) 0.053(3) Uani 1 2 d .
C(6) C 1.1697(13) 0.8002(9) -0.0199(9) 0.050(3) Uani 1 2 d .
C(7) C 1.0875(15) 0.7903(11) 0.0551(9) 0.058(4) Uani 1 2 d .
C(8) C 0.9484(13) 0.8278(9) 0.0582(8) 0.043(3) Uani 1 2 d .
C(9) C 0.4865(12) 0.9457(9) -0.1418(7) 0.037(3) Uani 1 2 d .
C(10) C 0.4802(13) 0.9142(9) -0.2213(7) 0.040(3) Uani 1 2 d .
C(11) C 0.4049(12) 0.9714(10) -0.2851(7) 0.043(3) Uani 1 2 d .
C(12) C 0.3083(15) 1.0630(11) -0.2720(9) 0.059(4) Uani 1 2 d .
C(13) C 0.4095(14) 0.9399(13) -0.3605(9) 0.065(4) Uani 1 2 d .
C(14) C 0.4938(15) 0.8565(13) -0.3755(9) 0.064(4) Uani 1 2 d .
C(15) C 0.5647(14) 0.7964(12) -0.3110(9) 0.059(4) Uani 1 2 d .
C(16) C 0.5597(13) 0.8272(9) -0.2358(8) 0.043(3) Uani 1 2 d .
C(17) C 0.6287(13) 0.3213(9) 0.5225(7) 0.038(3) Uani 1 2 d .
C(18) C 0.7014(13) 0.2170(8) 0.5355(7) 0.041(3) Uani 1 2 d .
C(19) C 0.7916(14) 0.1830(9) 0.4701(8) 0.045(3) Uani 1 2 d .
C(20) C 0.8452(15) 0.2474(10) 0.3848(8) 0.053(3) Uani 1 2 d .
C(21) C 0.8448(14) 0.0818(9) 0.4862(8) 0.049(3) Uani 1 2 d .
C(22) C 0.8054(14) 0.0189(9) 0.5654(9) 0.056(4) Uani 1 2 d .
C(23) C 0.7227(14) 0.0559(10) 0.6319(9) 0.054(3) Uani 1 2 d .
C(24) C 0.6712(14) 0.1563(9) 0.6150(8) 0.049(3) Uani 1 2 d .
C(25) C 0.2684(12) 0.4305(9) 0.5686(7) 0.040(3) Uani 1 2 d .
C(26) C 0.1381(13) 0.3932(8) 0.6061(7) 0.040(3) Uani 1 2 d .
C(27) C 0.0941(13) 0.3189(10) 0.5801(8) 0.047(3) Uani 1 2 d .
C(28) C 0.1722(16) 0.2691(11) 0.5133(9) 0.061(4) Uani 1 2 d .
C(29) C -0.0353(14) 0.2896(11) 0.6182(10) 0.062(4) Uani 1 2 d .
C(30) C -0.1133(14) 0.3308(12) 0.6808(9) 0.061(4) Uani 1 2 d .
C(31) C -0.0717(14) 0.4064(10) 0.7064(9) 0.054(4) Uani 1 2 d .
C(32) C 0.0505(14) 0.4354(11) 0.6697(8) 0.054(3) Uani 1 2 d .
C(33) C 0.4245(10) 0.6932(7) 0.1307(6) 0.024(2) Uani 1 2 d .
C(34) C 0.4396(11) 0.5932(8) 0.1447(6) 0.033(3) Uani 1 2 d .
C(35) C 0.4442(11) 0.5410(8) 0.2299(7) 0.031(2) Uani 1 2 d .
C(36) C 0.4723(10) 0.5459(8) 0.0716(7) 0.029(2) Uani 1 2 d .
C(37) C 0.4778(11) 0.4447(8) 0.0845(7) 0.035(3) Uani 1 2 d .
C(38) C 0.4916(11) 0.6015(8) -0.0163(7) 0.033(2) Uani 1 2 d .
C(39) C 0.8199(14) 0.5608(10) -0.0029(9) 0.050(3) Uani 1 2 d .
C(40) C 0.8377(14) 0.4579(10) 0.0224(10) 0.056(4) Uani 1 2 d .
C(41) C 0.8248(16) 0.4205(11) 0.1136(10) 0.069(4) Uani 1 2 d .
C(42) C 0.7890(15) 0.4827(11) 0.1716(10) 0.060(4) Uani 1 2 d .
C(43) C 0.7743(16) 0.5786(12) 0.1391(10) 0.067(4) Uani 1 2 d .
C(44) C 0.7916(13) 0.6208(10) 0.0508(10) 0.054(4) Uani 1 2 d .
H(5) H 1.1893 0.85667 -0.14997 0.0638 Uiso 1 2 calc R
H(6) H 1.26134 0.77141 -0.02039 0.0603 Uiso 1 2 calc R
H(7) H 1.122 0.75782 0.10727 0.0698 Uiso 1 2 calc R
H(8) H 0.88813 0.8156 0.11142 0.0518 Uiso 1 2 calc R
H(13) H 0.35393 0.97623 -0.40216 0.0776 Uiso 1 2 calc R
H(14) H 0.50348 0.83999 -0.42984 0.0772 Uiso 1 2 calc R
H(15) H 0.61541 0.73547 -0.31855 0.0714 Uiso 1 2 calc R
H(16) H 0.61166 0.78836 -0.19302 0.0517 Uiso 1 2 calc R
H(21) H 0.90754 0.05686 0.4427 0.0589 Uiso 1 2 calc R
H(22) H 0.83526 -0.04966 0.57404 0.0678 Uiso 1 2 calc R
H(23) H 0.70137 0.01424 0.6876 0.0653 Uiso 1 2 calc R
H(24) H 0.61421 0.18247 0.6599 0.0585 Uiso 1 2 calc R
H(29) H -0.06675 0.24093 0.59938 0.0740 Uiso 1 2 calc R
H(30) H -0.19707 0.30833 0.70778 0.0732 Uiso 1 2 calc R
H(31) H -0.1283 0.43692 0.74882 0.0650 Uiso 1 2 calc R
H(32) H 0.07804 0.48631 0.68766 0.0653 Uiso 1 2 calc R
H(37) H 0.46004 0.40612 0.14202 0.0420 Uiso 1 2 calc R
H(38) H 0.48336 0.67111 -0.02797 0.0394 Uiso 1 2 calc R
H(40) H 0.85669 0.41702 -0.01774 0.0668 Uiso 1 2 calc R
H(41) H 0.84083 0.35149 0.13606 0.0831 Uiso 1 2 calc R
H(42) H 0.77574 0.45642 0.23252 0.0715 Uiso 1 2 calc R
H(43) H 0.75077 0.62071 0.17818 0.0808 Uiso 1 2 calc R
H(44) H 0.78341 0.69007 0.02945 0.0646 Uiso 1 2 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Ru(1) Ru(1) O(1) 89.34(19) yes 2_675 .
Ru(1) Ru(1) O(2) 89.8(2) yes 2_675 2_675
Ru(1) Ru(1) O(3) 88.1(2) yes 2_675 .
Ru(1) Ru(1) O(4) 90.9(2) yes 2_675 2_675
Ru(1) Ru(1) N(1) 176.4(3) yes 2_675 .
O(1) Ru(1) O(2) 179.0(3) yes . 2_675
O(1) Ru(1) O(3) 90.9(3) yes . .
O(1) Ru(1) O(4) 88.4(3) yes . 2_675
O(1) Ru(1) N(1) 89.9(3) yes . .
O(2) Ru(1) O(3) 89.6(3) yes 2_675 .
O(2) Ru(1) O(4) 91.1(3) yes 2_675 2_675
O(2) Ru(1) N(1) 91.0(3) yes 2_675 .
O(3) Ru(1) O(4) 178.8(3) yes . 2_675
O(3) Ru(1) N(1) 88.4(3) yes . .
O(4) Ru(1) N(1) 92.6(3) yes 2_675 .
Ru(2) Ru(2) O(5) 90.5(2) yes 2_666 .
Ru(2) Ru(2) O(6) 88.7(2) yes 2_666 2_666
Ru(2) Ru(2) O(7) 89.4(2) yes 2_666 .
Ru(2) Ru(2) O(8) 89.5(2) yes 2_666 2_666
Ru(2) Ru(2) N(2) 176.9(2) yes 2_666 .
O(5) Ru(2) O(6) 179.1(3) yes . 2_666
O(5) Ru(2) O(7) 90.4(3) yes . .
O(5) Ru(2) O(8) 90.1(3) yes . 2_666
O(5) Ru(2) N(2) 92.5(3) yes . .
O(6) Ru(2) O(7) 89.0(3) yes 2_666 .
O(6) Ru(2) O(8) 90.5(3) yes 2_666 2_666
O(6) Ru(2) N(2) 88.3(3) yes 2_666 .
O(7) Ru(2) O(8) 178.8(3) yes . 2_666
O(7) Ru(2) N(2) 91.1(3) yes . .
O(8) Ru(2) N(2) 89.9(3) yes 2_666 .
Ru(1) O(1) C(1) 119.0(6) yes . .
Ru(1) O(2) C(1) 119.0(7) yes 2_675 .
Ru(1) O(3) C(9) 119.5(9) yes . .
Ru(1) O(4) C(9) 116.3(7) yes 2_675 .
Ru(2) O(5) C(17) 116.5(7) yes . .
Ru(2) O(6) C(17) 119.2(7) yes 2_666 .
Ru(2) O(7) C(25) 119.0(9) yes . .
Ru(2) O(8) C(25) 118.3(6) yes 2_666 .
Ru(1) N(1) C(33) 155.9(8) yes . .
Ru(2) N(2) C(35) 147.9(10) yes . .
O(9) N(3) O(10) 128.1(14) yes . .
O(9) N(3) C(39) 118.4(12) yes . .
O(10) N(3) C(39) 113.3(14) yes . .
O(1) C(1) O(2) 122.8(10) yes . .
O(1) C(1) C(2) 116.8(8) yes . .
O(2) C(1) C(2) 120.4(9) yes . .
C(1) C(2) C(3) 122.1(10) yes . .
C(1) C(2) C(8) 117.9(9) yes . .
C(3) C(2) C(8) 120.1(10) yes . .
C(2) C(3) C(4) 122.0(11) yes . .
C(2) C(3) C(5) 118.8(11) yes . .
C(4) C(3) C(5) 119.3(11) yes . .
F(1) C(4) F(2) 108.1(10) yes . .
F(1) C(4) F(3) 104.7(9) yes . .
F(1) C(4) C(3) 113.8(12) yes . .
F(2) C(4) F(3) 106.6(12) yes . .
F(2) C(4) C(3) 111.4(10) yes . .
F(3) C(4) C(3) 111.8(10) yes . .
C(3) C(5) C(6) 118.6(11) yes . .
C(5) C(6) C(7) 122.6(12) yes . .
C(6) C(7) C(8) 120.5(13) yes . .
C(2) C(8) C(7) 119.1(11) yes . .
O(3) C(9) O(4) 125.1(12) yes . .
O(3) C(9) C(10) 117.9(11) yes . .
O(4) C(9) C(10) 117.0(9) yes . .
C(9) C(10) C(11) 122.4(11) yes . .
C(9) C(10) C(16) 118.7(10) yes . .
C(11) C(10) C(16) 118.7(12) yes . .
C(10) C(11) C(12) 122.2(12) yes . .
C(10) C(11) C(13) 119.4(12) yes . .
C(12) C(11) C(13) 118.2(12) yes . .
F(4) C(12) F(5) 103.7(13) yes . .
F(4) C(12) F(6) 106.9(10) yes . .
F(4) C(12) C(11) 113.4(11) yes . .
F(5) C(12) F(6) 107.7(11) yes . .
F(5) C(12) C(11) 111.7(10) yes . .
F(6) C(12) C(11) 112.9(14) yes . .
C(11) C(13) C(14) 120.8(13) yes . .
C(13) C(14) C(15) 120.3(15) yes . .
C(14) C(15) C(16) 118.7(14) yes . .
C(10) C(16) C(15) 121.7(11) yes . .
O(5) C(17) O(6) 125.0(10) yes . .
O(5) C(17) C(18) 116.3(11) yes . .
O(6) C(17) C(18) 118.5(10) yes . .
C(17) C(18) C(19) 122.6(9) yes . .
C(17) C(18) C(24) 116.4(10) yes . .
C(19) C(18) C(24) 120.9(11) yes . .
C(18) C(19) C(20) 124.4(11) yes . .
C(18) C(19) C(21) 118.3(10) yes . .
C(20) C(19) C(21) 117.1(11) yes . .
F(7) C(20) F(8) 107.0(11) yes . .
F(7) C(20) F(9) 107.1(10) yes . .
F(7) C(20) C(19) 112.5(12) yes . .
F(8) C(20) F(9) 107.9(12) yes . .
F(8) C(20) C(19) 111.1(10) yes . .
F(9) C(20) C(19) 110.9(11) yes . .
C(19) C(21) C(22) 120.3(12) yes . .
C(21) C(22) C(23) 120.3(12) yes . .
C(22) C(23) C(24) 118.6(11) yes . .
C(18) C(24) C(23) 121.4(12) yes . .
O(7) C(25) O(8) 123.7(11) yes . .
O(7) C(25) C(26) 117.9(12) yes . .
O(8) C(25) C(26) 118.2(9) yes . .
C(25) C(26) C(27) 123.4(11) yes . .
C(25) C(26) C(32) 119.2(13) yes . .
C(27) C(26) C(32) 117.4(12) yes . .
C(26) C(27) C(28) 124.0(12) yes . .
C(26) C(27) C(29) 119.5(12) yes . .
C(28) C(27) C(29) 116.5(15) yes . .
F(10) C(28) F(11) 105.4(11) yes . .
F(10) C(28) F(12) 106.8(11) yes . .
F(10) C(28) C(27) 111.6(14) yes . .
F(11) C(28) F(12) 104.7(13) yes . .
F(11) C(28) C(27) 113.7(11) yes . .
F(12) C(28) C(27) 113.9(12) yes . .
C(27) C(29) C(30) 120.5(16) yes . .
C(29) C(30) C(31) 120.6(14) yes . .
C(30) C(31) C(32) 119.2(13) yes . .
C(26) C(32) C(31) 122.8(15) yes . .
N(1) C(33) C(34) 176.1(11) yes . .
C(33) C(34) C(35) 116.0(11) yes . .
C(33) C(34) C(36) 120.5(8) yes . .
C(35) C(34) C(36) 122.6(10) yes . .
N(2) C(35) C(34) 179.3(11) yes . .
C(34) C(36) C(37) 121.1(9) yes . .
C(34) C(36) C(38) 121.8(10) yes . .
C(37) C(36) C(38) 116.9(10) yes . .
C(36) C(37) C(38) 122.1(9) yes . 2_665
C(36) C(38) C(37) 120.9(10) yes . 2_665
N(3) C(39) C(40) 114.1(13) yes . .
N(3) C(39) C(44) 120.6(12) yes . .
C(40) C(39) C(44) 125.3(13) yes . .
C(39) C(40) C(41) 113.7(14) yes . .
C(40) C(41) C(42) 121.9(13) yes . .
C(41) C(42) C(43) 118.2(14) yes . .
C(42) C(43) C(44) 123.3(17) yes . .
C(39) C(44) C(43) 117.6(13) yes . .
C(3) C(5) H(5) 120.678 no . .
C(6) C(5) H(5) 120.682 no . .
C(5) C(6) H(6) 118.682 no . .
C(7) C(6) H(6) 118.675 no . .
C(6) C(7) H(7) 119.736 no . .
C(8) C(7) H(7) 119.729 no . .
C(2) C(8) H(8) 120.433 no . .
C(7) C(8) H(8) 120.423 no . .
C(11) C(13) H(13) 119.587 no . .
C(14) C(13) H(13) 119.612 no . .
C(13) C(14) H(14) 119.861 no . .
C(15) C(14) H(14) 119.875 no . .
C(14) C(15) H(15) 120.646 no . .
C(16) C(15) H(15) 120.645 no . .
C(10) C(16) H(16) 119.144 no . .
C(15) C(16) H(16) 119.156 no . .
C(19) C(21) H(21) 119.858 no . .
C(22) C(21) H(21) 119.857 no . .
C(21) C(22) H(22) 119.873 no . .
C(23) C(22) H(22) 119.864 no . .
C(22) C(23) H(23) 120.728 no . .
C(24) C(23) H(23) 120.719 no . .
C(18) C(24) H(24) 119.313 no . .
C(23) C(24) H(24) 119.322 no . .
C(27) C(29) H(29) 119.777 no . .
C(30) C(29) H(29) 119.773 no . .
C(29) C(30) H(30) 119.681 no . .
C(31) C(30) H(30) 119.678 no . .
C(30) C(31) H(31) 120.422 no . .
C(32) C(31) H(31) 120.419 no . .
C(26) C(32) H(32) 118.581 no . .
C(31) C(32) H(32) 118.591 no . .
C(36) C(37) H(37) 118.970 no . .
C(38) C(37) H(37) 118.958 no 2_665 .
C(36) C(38) H(38) 119.544 no . .
C(37) C(38) H(38) 119.560 no 2_665 .
C(39) C(40) H(40) 123.175 no . .
C(41) C(40) H(40) 123.166 no . .
C(40) C(41) H(41) 119.052 no . .
C(42) C(41) H(41) 119.066 no . .
C(41) C(42) H(42) 120.892 no . .
C(43) C(42) H(42) 120.892 no . .
C(42) C(43) H(43) 118.371 no . .
C(44) C(43) H(43) 118.363 no . .
C(39) C(44) H(44) 121.219 no . .
C(43) C(44) H(44) 121.209 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Ru(1) Ru(1) 2.2987(13) yes 2_675
Ru(1) O(1) 2.021(7) yes .
Ru(1) O(2) 2.009(7) yes 2_675
Ru(1) O(3) 2.055(9) yes .
Ru(1) O(4) 2.044(9) yes 2_675
Ru(1) N(1) 2.227(9) yes .
Ru(2) Ru(2) 2.2910(14) yes 2_666
Ru(2) O(5) 2.024(7) yes .
Ru(2) O(6) 2.025(7) yes 2_666
Ru(2) O(7) 2.048(8) yes .
Ru(2) O(8) 2.055(8) yes 2_666
Ru(2) N(2) 2.234(9) yes .
F(1) C(4) 1.350(14) yes .
F(2) C(4) 1.322(18) yes .
F(3) C(4) 1.354(15) yes .
F(4) C(12) 1.359(19) yes .
F(5) C(12) 1.356(15) yes .
F(6) C(12) 1.327(18) yes .
F(7) C(20) 1.347(18) yes .
F(8) C(20) 1.339(15) yes .
F(9) C(20) 1.343(18) yes .
F(10) C(28) 1.376(18) yes .
F(11) C(28) 1.373(15) yes .
F(12) C(28) 1.35(2) yes .
O(1) C(1) 1.287(13) yes .
O(2) C(1) 1.296(12) yes .
O(3) C(9) 1.256(12) yes .
O(4) C(9) 1.295(16) yes .
O(5) C(17) 1.294(13) yes .
O(6) C(17) 1.259(15) yes .
O(7) C(25) 1.271(12) yes .
O(8) C(25) 1.283(16) yes .
O(9) N(3) 1.23(2) yes .
O(10) N(3) 1.246(18) yes .
N(1) C(33) 1.169(13) yes .
N(2) C(35) 1.149(12) yes .
N(3) C(39) 1.540(19) yes .
C(1) C(2) 1.491(16) yes .
C(2) C(3) 1.404(15) yes .
C(2) C(8) 1.380(16) yes .
C(3) C(4) 1.510(17) yes .
C(3) C(5) 1.432(18) yes .
C(5) C(6) 1.373(19) yes .
C(6) C(7) 1.323(19) yes .
C(7) C(8) 1.419(19) yes .
C(9) C(10) 1.482(19) yes .
C(10) C(11) 1.401(16) yes .
C(10) C(16) 1.400(17) yes .
C(11) C(12) 1.521(19) yes .
C(11) C(13) 1.39(2) yes .
C(13) C(14) 1.38(2) yes .
C(14) C(15) 1.40(2) yes .
C(15) C(16) 1.38(2) yes .
C(17) C(18) 1.517(16) yes .
C(18) C(19) 1.388(17) yes .
C(18) C(24) 1.362(15) yes .
C(19) C(20) 1.507(16) yes .
C(19) C(21) 1.419(17) yes .
C(21) C(22) 1.391(17) yes .
C(22) C(23) 1.39(2) yes .
C(23) C(24) 1.406(17) yes .
C(25) C(26) 1.479(18) yes .
C(26) C(27) 1.41(2) yes .
C(26) C(32) 1.409(18) yes .
C(27) C(28) 1.47(2) yes .
C(27) C(29) 1.43(2) yes .
C(29) C(30) 1.35(2) yes .
C(30) C(31) 1.40(2) yes .
C(31) C(32) 1.36(2) yes .
C(33) C(34) 1.366(15) yes .
C(34) C(35) 1.390(14) yes .
C(34) C(36) 1.463(16) yes .
C(36) C(37) 1.393(16) yes .
C(36) C(38) 1.430(13) yes .
C(37) C(38) 1.384(17) yes 2_665
C(39) C(40) 1.403(19) yes .
C(39) C(44) 1.33(2) yes .
C(40) C(41) 1.42(2) yes .
C(41) C(42) 1.41(2) yes .
C(42) C(43) 1.32(2) yes .
C(43) C(44) 1.39(2) yes .
C(5) H(5) 0.950 no .
C(6) H(6) 0.950 no .
C(7) H(7) 0.950 no .
C(8) H(8) 0.950 no .
C(13) H(13) 0.950 no .
C(14) H(14) 0.950 no .
C(15) H(15) 0.950 no .
C(16) H(16) 0.950 no .
C(21) H(21) 0.950 no .
C(22) H(22) 0.950 no .
C(23) H(23) 0.950 no .
C(24) H(24) 0.950 no .
C(29) H(29) 0.950 no .
C(30) H(30) 0.950 no .
C(31) H(31) 0.950 no .
C(32) H(32) 0.950 no .
C(37) H(37) 0.950 no .
C(38) H(38) 0.950 no .
C(40) H(40) 0.950 no .
C(41) H(41) 0.950 no .
C(42) H(42) 0.950 no .
C(43) H(43) 0.950 no .
C(44) H(44) 0.950 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
F(1) O(2) 2.802(10) no .
F(1) C(1) 3.337(12) no .
F(1) C(2) 3.191(11) no .
F(1) C(5) 3.367(14) no .
F(2) O(1) 3.568(9) no .
F(2) O(2) 2.825(11) no .
F(2) O(4) 3.261(10) no .
F(2) C(1) 2.811(13) no .
F(2) C(2) 2.884(14) no .
F(2) C(5) 3.537(16) no .
F(2) C(9) 3.359(14) no .
F(2) C(16) 3.544(17) no .
F(3) C(5) 2.736(17) no .
F(4) O(4) 2.883(11) no .
F(4) C(9) 3.397(13) no .
F(4) C(10) 3.244(13) no .
F(4) C(13) 3.33(2) no .
F(5) O(1) 3.214(12) no 2_675
F(5) O(3) 3.380(10) no .
F(5) O(4) 2.833(11) no .
F(5) C(1) 3.268(14) no 2_675
F(5) C(8) 3.205(14) no 2_675
F(5) C(9) 2.741(13) no .
F(5) C(10) 2.855(13) no .
F(5) C(13) 3.566(18) no .
F(6) C(13) 2.731(17) no .
F(7) O(5) 2.909(10) no .
F(7) C(13) 3.51(2) no 2_665
F(7) C(14) 3.239(19) no 2_665
F(7) C(17) 3.476(13) no .
F(7) C(18) 3.254(13) no .
F(7) C(21) 3.270(13) no .
F(8) C(21) 2.681(14) no .
F(9) O(5) 2.779(11) no .
F(9) O(6) 3.598(10) no .
F(9) O(8) 3.282(10) no 2_666
F(9) C(17) 2.801(13) no .
F(9) C(18) 2.855(13) no .
F(9) C(21) 3.552(14) no .
F(9) C(25) 3.498(15) no 2_666
F(9) C(32) 3.389(17) no 2_666
F(10) O(5) 3.321(12) no .
F(10) O(7) 2.737(11) no .
F(10) C(14) 3.280(17) no 2_665
F(10) C(15) 3.577(17) no 2_665
F(10) C(25) 2.853(16) no .
F(10) C(26) 2.907(14) no .
F(10) C(29) 3.543(16) no .
F(11) O(7) 2.792(14) no .
F(11) C(15) 3.466(16) no 2_665
F(11) C(25) 3.384(17) no .
F(11) C(26) 3.181(15) no .
F(11) C(29) 3.314(16) no .
F(12) C(29) 2.681(18) no .
O(1) C(3) 3.543(14) no .
O(1) C(8) 2.873(15) no .
O(1) C(9) 3.547(14) no .
O(1) C(9) 3.469(14) no 2_675
O(2) C(3) 3.035(14) no .
O(2) C(4) 2.985(14) no .
O(2) C(8) 3.524(13) no .
O(2) C(9) 3.511(17) no .
O(2) C(9) 3.501(13) no 2_675
O(3) C(1) 3.515(16) no .
O(3) C(1) 3.506(13) no 2_675
O(3) C(11) 3.501(14) no .
O(3) C(16) 2.950(15) no .
O(4) C(1) 3.555(14) no .
O(4) C(1) 3.518(13) no 2_675
O(4) C(11) 2.994(17) no .
O(4) C(12) 3.045(18) no .
O(4) C(16) 3.459(16) no .
O(5) C(19) 2.964(14) no .
O(5) C(20) 3.010(15) no .
O(5) C(24) 3.481(13) no .
O(5) C(25) 3.516(13) no .
O(5) C(25) 3.552(16) no 2_666
O(6) C(19) 3.576(15) no .
O(6) C(24) 2.847(14) no .
O(6) C(25) 3.515(15) no .
O(6) C(25) 3.511(13) no 2_666
O(6) C(35) 3.525(14) no 2_666
O(7) C(17) 3.537(14) no .
O(7) C(17) 3.472(16) no 2_666
O(7) C(27) 2.966(15) no .
O(7) C(28) 2.949(19) no .
O(7) C(32) 3.518(14) no .
O(8) C(17) 3.536(13) no .
O(8) C(17) 3.483(13) no 2_666
O(8) C(27) 3.591(18) no .
O(8) C(32) 2.893(17) no .
O(9) C(40) 2.706(18) no .
O(9) C(44) 3.58(2) no .
O(10) C(40) 3.560(17) no .
O(10) C(44) 2.710(19) no .
N(1) C(35) 3.393(13) no .
N(1) C(36) 3.496(15) no .
N(2) C(33) 3.371(11) no .
N(2) C(36) 3.546(13) no .
C(1) C(4) 2.996(16) no .
C(2) C(6) 2.766(17) no .
C(3) C(7) 2.777(18) no .
C(5) C(8) 2.786(17) no .
C(9) C(12) 3.014(18) no .
C(10) C(14) 2.79(2) no .
C(11) C(15) 2.80(2) no .
C(13) C(16) 2.760(18) no .
C(17) C(20) 3.067(17) no .
C(18) C(22) 2.778(17) no .
C(19) C(23) 2.808(17) no .
C(21) C(24) 2.762(18) no .
C(25) C(28) 3.04(2) no .
C(26) C(30) 2.806(19) no .
C(27) C(31) 2.793(19) no .
C(29) C(32) 2.76(3) no .
C(33) C(38) 2.911(16) no .
C(35) C(37) 2.951(17) no .
C(36) C(36) 2.859(16) no 2_665
C(37) C(37) 2.773(14) no 2_665
C(38) C(38) 2.778(16) no 2_665
C(39) C(42) 2.73(2) no .
C(40) C(43) 2.78(2) no .
C(41) C(44) 2.748(19) no .
F(1) F(5) 3.330(11) no 1_655
F(1) F(6) 3.231(10) no 1_655
F(1) C(7) 3.589(19) no 2_775
F(2) O(10) 3.181(14) no .
F(2) C(23) 3.292(15) no 1_564
F(3) F(5) 3.544(14) no 1_655
F(3) F(6) 2.992(13) no 1_655
F(3) F(7) 3.446(12) no 2_765
F(3) F(8) 2.823(14) no 2_765
F(4) F(10) 3.138(11) no 1_564
F(4) C(24) 3.168(15) no 1_564
F(5) F(1) 3.330(11) no 1_455
F(5) F(3) 3.544(14) no 1_455
F(5) C(5) 3.238(15) no 1_455
F(6) F(1) 3.231(10) no 1_455
F(6) F(3) 2.992(13) no 1_455
F(6) F(10) 3.094(10) no 1_564
F(6) F(12) 2.899(11) no 1_564
F(6) C(27) 3.419(14) no 1_564
F(6) C(28) 3.271(15) no 1_564
F(6) C(29) 3.555(16) no 1_564
F(7) F(3) 3.446(12) no 2_765
F(7) C(41) 3.573(16) no .
F(7) C(42) 3.465(16) no .
F(8) F(3) 2.823(14) no 2_765
F(8) F(11) 3.474(14) no 1_655
F(8) F(12) 3.282(13) no 1_655
F(9) F(11) 3.311(13) no 1_655
F(10) F(4) 3.138(11) no 1_546
F(10) F(6) 3.094(10) no 1_546
F(11) F(8) 3.474(14) no 1_455
F(11) F(9) 3.311(13) no 1_455
F(12) F(6) 2.899(11) no 1_546
F(12) F(8) 3.282(13) no 1_455
F(12) C(22) 3.375(18) no 2_656
O(1) C(44) 3.524(15) no .
O(2) C(6) 3.472(18) no 2_775
O(2) C(7) 3.575(19) no 2_775
O(3) C(6) 3.308(16) no 1_455
O(6) C(30) 3.361(18) no 1_655
O(9) C(31) 3.32(2) no 1_654
O(9) C(37) 3.374(15) no 2_665
O(9) C(41) 3.53(2) no 2_765
O(9) C(42) 3.500(18) no 2_765
O(10) F(2) 3.181(14) no .
O(10) C(16) 3.452(18) no .
N(1) C(6) 3.598(19) no 1_455
N(3) C(37) 3.261(18) no 2_665
N(3) C(38) 3.450(16) no .
N(3) C(41) 3.46(2) no 2_765
C(5) F(5) 3.238(15) no 1_655
C(6) O(2) 3.472(18) no 2_775
C(6) O(3) 3.308(16) no 1_655
C(6) N(1) 3.598(19) no 1_655
C(7) F(1) 3.589(19) no 2_775
C(7) O(2) 3.575(19) no 2_775
C(10) C(23) 3.583(17) no 1_564
C(11) C(23) 3.552(19) no 1_564
C(16) O(10) 3.452(18) no .
C(22) F(12) 3.375(18) no 2_656
C(23) F(2) 3.292(15) no 1_546
C(23) C(10) 3.583(17) no 1_546
C(23) C(11) 3.552(19) no 1_546
C(24) F(4) 3.168(15) no 1_546
C(27) F(6) 3.419(14) no 1_546
C(28) F(6) 3.271(15) no 1_546
C(29) F(6) 3.555(16) no 1_546
C(30) O(6) 3.361(18) no 1_455
C(31) O(9) 3.32(2) no 1_456
C(34) C(43) 3.37(2) no .
C(35) C(42) 3.464(17) no .
C(35) C(43) 3.476(19) no .
C(36) C(39) 3.541(17) no .
C(36) C(44) 3.533(19) no .
C(37) O(9) 3.374(15) no 2_665
C(37) N(3) 3.261(18) no 2_665
C(37) C(39) 3.56(2) no 2_665
C(38) N(3) 3.450(16) no .
C(38) C(39) 3.332(18) no .
C(38) C(44) 3.51(2) no .
C(39) C(36) 3.541(17) no .
C(39) C(37) 3.56(2) no 2_665
C(39) C(38) 3.332(18) no .
C(39) C(40) 3.41(2) no 2_765
C(40) C(39) 3.41(2) no 2_765
C(40) C(40) 3.60(2) no 2_765
C(41) F(7) 3.573(16) no .
C(41) O(9) 3.53(2) no 2_765
C(41) N(3) 3.46(2) no 2_765
C(42) F(7) 3.465(16) no .
C(42) O(9) 3.500(18) no 2_765
C(42) C(35) 3.464(17) no .
C(43) C(34) 3.37(2) no .
C(43) C(35) 3.476(19) no .
C(44) O(1) 3.524(15) no .
C(44) C(36) 3.533(19) no .
C(44) C(38) 3.51(2) no .
F(1) H(5) 3.4769 no .
F(2) H(16) 3.1846 no .
F(3) H(5) 2.4242 no .
F(4) H(8) 3.5982 no 2_675
F(4) H(13) 3.4006 no .
F(5) H(8) 2.5543 no 2_675
F(6) H(13) 2.4024 no .
F(7) H(14) 3.2857 no 2_665
F(7) H(21) 3.3153 no .
F(8) H(21) 2.3644 no .
F(9) H(32) 2.6634 no 2_666
F(10) H(14) 2.5411 no 2_665
F(10) H(15) 3.1862 no 2_665
F(11) H(15) 2.7144 no 2_665
F(11) H(29) 3.3910 no .
F(12) H(29) 2.3368 no .
O(1) H(8) 2.6514 no .
O(3) H(16) 2.7747 no .
O(3) H(38) 2.9345 no .
O(5) H(14) 3.1885 no 2_665
O(6) H(24) 2.5692 no .
O(8) H(32) 2.6534 no .
O(9) H(40) 2.4030 no .
O(10) H(44) 2.4125 no .
N(1) H(38) 3.0160 no .
N(2) H(15) 3.4243 no 2_665
N(2) H(37) 3.1319 no .
N(3) H(40) 2.6238 no .
N(3) H(44) 2.6560 no .
C(1) H(8) 2.6080 no .
C(2) H(5) 3.3040 no .
C(2) H(7) 3.2675 no .
C(3) H(6) 3.2707 no .
C(3) H(8) 3.2727 no .
C(4) H(5) 2.7022 no .
C(5) H(7) 3.2167 no .
C(6) H(8) 3.2315 no .
C(7) H(5) 3.2158 no .
C(8) H(6) 3.2357 no .
C(9) H(16) 2.6176 no .
C(10) H(13) 3.2706 no .
C(10) H(15) 3.2885 no .
C(11) H(14) 3.2659 no .
C(11) H(16) 3.2668 no .
C(12) H(8) 3.5774 no 2_675
C(12) H(13) 2.6328 no .
C(13) H(15) 3.2649 no .
C(14) H(16) 3.2486 no .
C(15) H(13) 3.2603 no .
C(15) H(37) 3.4244 no 2_665
C(16) H(14) 3.2497 no .
C(16) H(37) 3.2964 no 2_665
C(16) H(38) 3.5428 no .
C(17) H(24) 2.5597 no .
C(18) H(14) 3.2635 no 2_665
C(18) H(21) 3.2693 no .
C(18) H(23) 3.2675 no .
C(19) H(13) 3.4163 no 2_665
C(19) H(14) 3.2867 no 2_665
C(19) H(22) 3.2933 no .
C(19) H(24) 3.2436 no .
C(20) H(21) 2.6314 no .
C(21) H(13) 2.9807 no 2_665
C(21) H(23) 3.2690 no .
C(22) H(13) 3.3372 no 2_665
C(22) H(24) 3.2573 no .
C(23) H(21) 3.2631 no .
C(24) H(22) 3.2622 no .
C(25) H(32) 2.6252 no .
C(26) H(29) 3.3032 no .
C(26) H(31) 3.2841 no .
C(27) H(30) 3.2730 no .
C(27) H(32) 3.2608 no .
C(28) H(14) 3.5596 no 2_665
C(28) H(15) 3.4654 no 2_665
C(28) H(29) 2.6028 no .
C(29) H(31) 3.2497 no .
C(30) H(7) 3.3176 no 2_666
C(30) H(32) 3.2376 no .
C(31) H(7) 3.3116 no 2_666
C(31) H(29) 3.2531 no .
C(32) H(30) 3.2369 no .
C(33) H(38) 2.6062 no .
C(34) H(37) 2.6439 no .
C(34) H(38) 2.7021 no .
C(35) H(37) 2.6353 no .
C(36) H(37) 3.2981 no 2_665
C(36) H(38) 3.2777 no 2_665
C(37) H(16) 3.5135 no 2_665
C(37) H(38) 3.2666 no .
C(38) H(16) 3.5480 no .
C(38) H(37) 3.2686 no .
C(39) H(41) 3.2315 no .
C(39) H(43) 3.1740 no .
C(40) H(42) 3.3276 no .
C(40) H(44) 3.2789 no .
C(41) H(43) 3.2009 no .
C(42) H(40) 3.3391 no .
C(42) H(44) 3.2334 no .
C(43) H(41) 3.1912 no .
C(44) H(40) 3.2811 no .
C(44) H(42) 3.2413 no .
H(5) H(6) 2.3138 no .
H(6) H(7) 2.2506 no .
H(7) H(8) 2.3722 no .
H(7) H(30) 3.0944 no 2_666
H(7) H(31) 3.1201 no 2_666
H(13) H(14) 2.3251 no .
H(13) H(21) 3.0082 no 2_665
H(13) H(22) 3.5184 no 2_665
H(14) H(15) 2.3550 no .
H(15) H(16) 2.3321 no .
H(15) H(37) 3.0833 no 2_665
H(16) H(37) 2.8600 no 2_665
H(16) H(38) 2.9539 no .
H(21) H(22) 2.3383 no .
H(22) H(23) 2.3467 no .
H(23) H(24) 2.3564 no .
H(29) H(30) 2.2947 no .
H(30) H(31) 2.3566 no .
H(31) H(32) 2.2933 no .
H(37) H(38) 2.3133 no 2_665
H(40) H(41) 2.4016 no .
H(41) H(42) 2.3565 no .
H(42) H(43) 2.2597 no .
H(43) H(44) 2.3318 no .
F(1) H(7) 3.3459 no 2_775
F(1) H(8) 3.5789 no 2_775
F(1) H(23) 3.4286 no 1_564
F(2) H(23) 2.5344 no 1_564
F(3) H(21) 3.0083 no 2_765
F(3) H(23) 3.5944 no 1_564
F(4) H(23) 3.5510 no 1_564
F(4) H(24) 2.5725 no 1_564
F(5) H(5) 2.8700 no 1_455
F(6) H(29) 3.5077 no 1_564
F(7) H(5) 3.5733 no 2_765
F(7) H(41) 2.9891 no .
F(7) H(42) 2.7842 no .
F(8) H(22) 2.9092 no 2_756
F(9) H(29) 3.4140 no 1_655
F(9) H(42) 2.9165 no .
F(12) H(13) 3.5471 no 1_546
F(12) H(21) 3.4008 no 2_656
F(12) H(22) 2.6111 no 2_656
O(1) H(44) 2.6536 no .
O(2) H(6) 3.4948 no 2_775
O(3) H(5) 3.4241 no 1_455
O(3) H(6) 2.7225 no 1_455
O(4) H(23) 2.9340 no 1_564
O(4) H(24) 3.3098 no 1_564
O(6) H(29) 3.4361 no 1_655
O(6) H(30) 2.9228 no 1_655
O(8) H(42) 2.9640 no 2_666
O(8) H(43) 3.1587 no 2_666
O(9) H(31) 2.4950 no 1_654
O(9) H(32) 3.2893 no 1_654
O(9) H(37) 3.1856 no 2_665
O(10) H(16) 2.5425 no .
O(10) H(37) 3.4502 no 2_665
O(10) H(38) 3.4570 no .
O(10) H(41) 3.4366 no 2_765
N(1) H(6) 3.0044 no 1_455
N(1) H(7) 3.1301 no 1_455
N(1) H(30) 3.3800 no 2_566
N(2) H(30) 3.4145 no 2_566
N(2) H(31) 3.4279 no 2_566
N(2) H(42) 3.2885 no .
N(3) H(16) 3.3524 no .
N(3) H(37) 3.1693 no 2_665
N(3) H(38) 3.5407 no .
N(3) H(41) 3.4568 no 2_765
C(1) H(44) 3.2391 no .
C(2) H(44) 3.0428 no .
C(4) H(23) 3.3970 no 1_564
C(5) H(41) 3.0470 no 2_765
C(6) H(38) 3.3866 no 1_655
C(6) H(40) 3.0421 no 2_765
C(6) H(41) 3.2346 no 2_765
C(7) H(40) 3.0950 no 2_765
C(8) H(44) 2.9751 no .
C(9) H(5) 3.5256 no 1_455
C(9) H(23) 3.2209 no 1_564
C(10) H(5) 3.1378 no 1_455
C(10) H(23) 2.8387 no 1_564
C(11) H(5) 3.1368 no 1_455
C(11) H(23) 3.1157 no 1_564
C(12) H(5) 3.3646 no 1_455
C(16) H(23) 3.1106 no 1_564
C(17) H(29) 3.4609 no 1_655
C(18) H(29) 2.8627 no 1_655
C(19) H(29) 3.1042 no 1_655
C(20) H(42) 3.3938 no .
C(21) H(21) 3.1218 no 2_756
C(21) H(22) 3.2031 no 2_756
C(21) H(29) 3.5809 no 1_655
C(22) H(21) 2.9214 no 2_756
C(23) H(29) 3.5628 no 1_655
C(24) H(29) 3.0639 no 1_655
C(24) H(30) 3.4997 no 1_655
C(32) H(42) 3.3679 no 2_666
C(32) H(43) 3.3353 no 2_666
C(33) H(6) 3.0776 no 1_455
C(33) H(7) 3.1232 no 1_455
C(33) H(30) 3.1347 no 2_566
C(33) H(43) 3.4733 no .
C(34) H(30) 3.4585 no 2_566
C(34) H(31) 3.3468 no 2_566
C(34) H(43) 3.4261 no .
C(35) H(30) 3.1867 no 2_566
C(35) H(31) 3.1392 no 2_566
C(35) H(42) 3.3822 no .
C(35) H(43) 3.3941 no .
C(36) H(40) 3.5418 no 2_665
C(38) H(6) 3.0489 no 1_455
C(38) H(40) 3.5335 no 2_665
C(39) H(38) 3.5599 no .
C(39) H(40) 3.4557 no 2_765
C(40) H(6) 3.5943 no 2_765
C(42) H(32) 3.0239 no 2_666
C(43) H(32) 3.2789 no 2_666
C(44) H(8) 3.5195 no .
C(44) H(38) 3.5039 no .
C(44) H(40) 3.4852 no 2_765
H(5) F(5) 2.8700 no 1_655
H(5) F(7) 3.5733 no 2_765
H(5) O(3) 3.4241 no 1_655
H(5) C(9) 3.5256 no 1_655
H(5) C(10) 3.1378 no 1_655
H(5) C(11) 3.1368 no 1_655
H(5) C(12) 3.3646 no 1_655
H(5) H(41) 2.9788 no 2_765
H(6) O(2) 3.4948 no 2_775
H(6) O(3) 2.7225 no 1_655
H(6) N(1) 3.0044 no 1_655
H(6) C(33) 3.0776 no 1_655
H(6) C(38) 3.0489 no 1_655
H(6) C(40) 3.5943 no 2_765
H(6) H(38) 2.4488 no 1_655
H(6) H(40) 3.0051 no 2_765
H(6) H(41) 3.2791 no 2_765
H(7) F(1) 3.3459 no 2_775
H(7) N(1) 3.1301 no 1_655
H(7) C(33) 3.1232 no 1_655
H(7) H(40) 3.1444 no 2_765
H(8) F(1) 3.5789 no 2_775
H(8) C(44) 3.5195 no .
H(8) H(43) 3.1734 no .
H(8) H(44) 2.9246 no .
H(13) F(12) 3.5471 no 1_564
H(13) H(14) 3.5307 no 2_674
H(14) H(13) 3.5307 no 2_674
H(16) O(10) 2.5425 no .
H(16) N(3) 3.3524 no .
H(16) H(23) 3.4695 no 1_564
H(21) F(3) 3.0083 no 2_765
H(21) F(12) 3.4008 no 2_656
H(21) C(21) 3.1218 no 2_756
H(21) C(22) 2.9214 no 2_756
H(21) H(21) 2.8819 no 2_756
H(21) H(22) 2.5695 no 2_756
H(22) F(8) 2.9092 no 2_756
H(22) F(12) 2.6111 no 2_656
H(22) C(21) 3.2031 no 2_756
H(22) H(21) 2.5695 no 2_756
H(23) F(1) 3.4286 no 1_546
H(23) F(2) 2.5344 no 1_546
H(23) F(3) 3.5944 no 1_546
H(23) F(4) 3.5510 no 1_546
H(23) O(4) 2.9340 no 1_546
H(23) C(4) 3.3970 no 1_546
H(23) C(9) 3.2209 no 1_546
H(23) C(10) 2.8387 no 1_546
H(23) C(11) 3.1157 no 1_546
H(23) C(16) 3.1106 no 1_546
H(23) H(16) 3.4695 no 1_546
H(24) F(4) 2.5725 no 1_546
H(24) O(4) 3.3098 no 1_546
H(24) H(29) 3.3976 no 1_655
H(24) H(30) 3.1700 no 1_655
H(29) F(6) 3.5077 no 1_546
H(29) F(9) 3.4140 no 1_455
H(29) O(6) 3.4361 no 1_455
H(29) C(17) 3.4609 no 1_455
H(29) C(18) 2.8627 no 1_455
H(29) C(19) 3.1042 no 1_455
H(29) C(21) 3.5809 no 1_455
H(29) C(23) 3.5628 no 1_455
H(29) C(24) 3.0639 no 1_455
H(29) H(24) 3.3976 no 1_455
H(30) O(6) 2.9228 no 1_455
H(30) N(1) 3.3800 no 2_566
H(30) N(2) 3.4145 no 2_566
H(30) C(24) 3.4997 no 1_455
H(30) C(33) 3.1347 no 2_566
H(30) C(34) 3.4585 no 2_566
H(30) C(35) 3.1867 no 2_566
H(30) H(24) 3.1700 no 1_455
H(31) O(9) 2.4950 no 1_456
H(31) N(2) 3.4279 no 2_566
H(31) C(34) 3.3468 no 2_566
H(31) C(35) 3.1392 no 2_566
H(32) O(9) 3.2893 no 1_456
H(32) C(42) 3.0239 no 2_666
H(32) C(43) 3.2789 no 2_666
H(32) H(42) 2.5066 no 2_666
H(32) H(43) 2.9774 no 2_666
H(37) O(9) 3.1856 no 2_665
H(37) O(10) 3.4502 no 2_665
H(37) N(3) 3.1693 no 2_665
H(38) O(10) 3.4570 no .
H(38) N(3) 3.5407 no .
H(38) C(6) 3.3866 no 1_455
H(38) C(39) 3.5599 no .
H(38) C(44) 3.5039 no .
H(38) H(6) 2.4488 no 1_455
H(38) H(44) 3.4386 no .
H(40) C(6) 3.0421 no 2_765
H(40) C(7) 3.0950 no 2_765
H(40) C(36) 3.5418 no 2_665
H(40) C(38) 3.5335 no 2_665
H(40) C(39) 3.4557 no 2_765
H(40) C(44) 3.4852 no 2_765
H(40) H(6) 3.0051 no 2_765
H(40) H(7) 3.1444 no 2_765
H(41) F(7) 2.9891 no .
H(41) O(10) 3.4366 no 2_765
H(41) N(3) 3.4568 no 2_765
H(41) C(5) 3.0470 no 2_765
H(41) C(6) 3.2346 no 2_765
H(41) H(5) 2.9788 no 2_765
H(41) H(6) 3.2791 no 2_765
H(42) F(7) 2.7842 no .
H(42) F(9) 2.9165 no .
H(42) O(8) 2.9640 no 2_666
H(42) N(2) 3.2885 no .
H(42) C(20) 3.3938 no .
H(42) C(32) 3.3679 no 2_666
H(42) C(35) 3.3822 no .
H(42) H(32) 2.5066 no 2_666
H(43) O(8) 3.1587 no 2_666
H(43) C(32) 3.3353 no 2_666
H(43) C(33) 3.4733 no .
H(43) C(34) 3.4261 no .
H(43) C(35) 3.3941 no .
H(43) H(8) 3.1734 no .
H(43) H(32) 2.9774 no 2_666
H(44) O(1) 2.6536 no .
H(44) C(1) 3.2391 no .
H(44) C(2) 3.0428 no .
H(44) C(8) 2.9751 no .
H(44) H(8) 2.9246 no .
H(44) H(38) 3.4386 no .
