#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:01:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180284 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/70/7117056.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_7117056
loop_
_publ_author_name
'Hiroki Fukunaga'
'Takafumi Yoshino'
'Hajime Sagayama'
'Jun-ichi Yamaura'
'Taka-hisa Arima'
'Wataru Kosaka'
'Hitoshi Miyasaka'
_publ_section_title
;
 A charge-disproportionate ordered state with delta = 0.75 in a chemically
 sensitive donor/acceptor Ddelta+2A2delta- layered framework
;
_journal_name_full               Chem.Commun.
_journal_page_first              7795
_journal_paper_doi               10.1039/C5cc01633A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C74 H48 Cl8 F8 N4 O18 Ru4'
_chemical_formula_sum            'C74 H48 Cl8 F8 N4 O18 Ru4'
_chemical_formula_weight         2121.10
_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
_audit_update_record
;
2015-02-20 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                91.028(2)
_cell_angle_beta                 110.013(3)
_cell_angle_gamma                109.772(4)
_cell_formula_units_Z            1
_cell_length_a                   10.641(3)
_cell_length_b                   14.224(4)
_cell_length_c                   15.449(4)
_cell_measurement_reflns_used    7463
_cell_measurement_temperature    98
_cell_measurement_theta_max      31.31
_cell_measurement_theta_min      2.12
_cell_volume                     2043.8(10)
_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    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      98
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13206
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.018
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048.00
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.52
_refine_diff_density_min         -1.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     577
_refine_ls_number_reflns         6959
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1041P)²+5.1254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                6254
_reflns_number_total             6959
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5cc01633a2.cif
_cod_data_source_block           Ru2(m-FPhCOO)4-OMe2-cell
_cod_original_cell_volume        2043.7(10)
_cod_database_code               7117056
#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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru -0.02650(4) 0.92873(3) 0.45112(2) 0.02048(15) Uani 1 2 d . . .
Ru2 Ru 0.02339(4) 0.53644(3) 0.07343(2) 0.02102(15) Uani 1 2 d . . .
Cl1 Cl 0.4622(4) 0.6110(3) 0.6411(3) 0.1488(16) Uani 1 2 d . . .
Cl2 Cl 0.5888(3) 0.45788(18) 0.68971(16) 0.0841(6) Uani 1 2 d . . .
Cl3 Cl 0.1609(2) 0.85027(13) 0.23459(15) 0.0696(5) Uani 1 2 d . . .
Cl4 Cl 0.3597(5) 0.8815(3) 0.1358(3) 0.1120(13) Uani 0.75 2 d . . .
Cl5 Cl 0.4321(14) 0.9026(8) 0.2195(9) 0.119(5) Uani 0.25 2 d . . .
F1 F 0.381(2) 0.9497(13) 0.9693(10) 0.110(5) Uani 0.3 2 d . . .
F2 F 0.2258(9) 0.6379(6) 0.7739(6) 0.104(2) Uani 0.7 2 d . . .
F3 F -0.6060(4) 0.9521(3) 0.6299(3) 0.0543(9) Uani 1 2 d . . .
F4 F 0.1919(7) 0.1785(5) 0.3306(4) 0.0757(16) Uani 0.8 2 d . . .
F5 F -0.067(3) -0.0226(13) 0.0743(16) 0.072(6) Uani 0.2 2 d . . .
F6 F 0.6627(4) 0.6140(3) -0.0762(3) 0.0557(10) Uani 1 2 d . . .
O1 O 0.0567(3) 0.8683(2) 0.5640(2) 0.0257(7) Uani 1 2 d . . .
O2 O 0.1107(4) 1.0083(3) 0.6598(2) 0.0285(7) Uani 1 2 d . . .
O3 O -0.2223(3) 0.8706(2) 0.4607(2) 0.0237(7) Uani 1 2 d . . .
O4 O -0.1706(3) 1.0099(2) 0.5563(2) 0.0254(7) Uani 1 2 d . . .
O5 O 0.0512(4) 0.4112(3) 0.1220(2) 0.0262(7) Uani 1 2 d . . .
O6 O 0.0037(4) 0.3379(3) -0.0214(2) 0.0274(7) Uani 1 2 d . . .
O7 O 0.2346(4) 0.5992(3) 0.0943(2) 0.0270(7) Uani 1 2 d . . .
O8 O 0.1893(4) 0.5272(3) -0.0486(2) 0.0277(7) Uani 1 2 d . . .
O9 O -0.1616(4) 0.6208(3) 0.4764(3) 0.0374(8) Uani 1 2 d . . .
N1 N -0.0699(5) 0.7865(3) 0.3636(3) 0.0292(9) Uani 1 2 d . . .
N2 N 0.0524(5) 0.5940(3) 0.2170(3) 0.0289(9) Uani 1 2 d . . .
C1 C 0.1089(5) 0.9182(4) 0.6442(4) 0.0292(11) Uani 1 2 d . . .
C2 C 0.1751(7) 0.8745(5) 0.7266(4) 0.0467(13) Uani 1 2 d . . .
C3 C 0.2437(9) 0.9307(6) 0.8125(5) 0.0736(19) Uani 1 2 d . . .
C4 C 0.3068(11) 0.8877(7) 0.8879(6) 0.095(2) Uani 1 2 d . . .
C5 C 0.2984(10) 0.7906(7) 0.8770(6) 0.090(2) Uani 1 2 d . . .
C6 C 0.2281(9) 0.7337(6) 0.7894(6) 0.0706(17) Uani 1 2 d . . .
C7 C 0.1669(7) 0.7731(5) 0.7136(5) 0.0505(13) Uani 1 2 d . . .
C8 C -0.2555(5) 0.9219(4) 0.5108(3) 0.0245(10) Uani 1 2 d . . .
C9 C -0.3992(5) 0.8811(4) 0.5160(3) 0.0239(9) Uani 1 2 d . . .
C10 C -0.4356(5) 0.9346(4) 0.5741(4) 0.0311(11) Uani 1 2 d . . .
C11 C -0.5720(6) 0.8958(4) 0.5747(4) 0.0348(12) Uani 1 2 d . . .
C12 C -0.6738(6) 0.8070(5) 0.5213(4) 0.0396(13) Uani 1 2 d . . .
C13 C -0.6352(6) 0.7534(4) 0.4642(4) 0.0400(13) Uani 1 2 d . . .
C14 C -0.5001(6) 0.7906(4) 0.4615(4) 0.0336(11) Uani 1 2 d . . .
C15 C 0.0370(5) 0.3384(4) 0.0669(4) 0.0288(10) Uani 1 2 d . . .
C16 C 0.0644(7) 0.2506(4) 0.1080(4) 0.0452(14) Uani 1 2 d . . .
C17 C 0.1253(8) 0.2578(5) 0.2021(4) 0.0466(15) Uani 1 2 d . . .
C18 C 0.1553(10) 0.1788(6) 0.2422(5) 0.066(2) Uani 1 2 d . . .
C19 C 0.168(2) 0.1043(12) 0.1866(12) 0.060(4) Uani 0.5 2 d . . .
C20 C 0.089(2) 0.0830(12) 0.1981(13) 0.064(5) Uani 0.5 2 d . . .
C21 C 0.1248(18) 0.1026(11) 0.0889(10) 0.059(4) Uani 0.5 2 d . . .
C22 C 0.004(2) 0.0697(11) 0.1015(14) 0.072(4) Uani 0.5 2 d . . .
C23 C 0.0822(16) 0.1776(9) 0.0495(9) 0.043(3) Uani 0.5 2 d . . .
C24 C -0.0117(17) 0.1520(10) 0.0579(11) 0.057(4) Uani 0.5 2 d . . .
C25 C 0.2761(5) 0.5816(4) 0.0298(3) 0.0272(10) Uani 1 2 d . . .
C26 C 0.4293(6) 0.6249(4) 0.0445(4) 0.0344(11) Uani 1 2 d . . .
C27 C 0.4769(6) 0.6033(5) -0.0254(4) 0.0361(12) Uani 1 2 d . . .
C28 C 0.6198(7) 0.6399(6) -0.0087(4) 0.0482(15) Uani 1 2 d . . .
C29 C 0.7217(7) 0.6986(7) 0.0731(5) 0.065(2) Uani 1 2 d . . .
C30 C 0.6747(7) 0.7216(7) 0.1422(5) 0.064(2) Uani 1 2 d . . .
C31 C 0.5308(6) 0.6847(5) 0.1281(4) 0.0465(15) Uani 1 2 d . . .
C32 C -0.0490(5) 0.7123(4) 0.3590(3) 0.0251(10) Uani 1 2 d . . .
C33 C -0.0229(5) 0.6231(4) 0.3525(3) 0.0241(9) Uani 1 2 d . . .
C34 C 0.0171(5) 0.6071(3) 0.2779(3) 0.0246(9) Uani 1 2 d . . .
C35 C -0.0130(5) 0.5595(3) 0.4273(3) 0.0216(9) Uani 1 2 d . . .
C36 C 0.0654(5) 0.4965(4) 0.4371(3) 0.0241(10) Uani 1 2 d . . .
C37 C -0.0797(5) 0.5611(4) 0.4912(3) 0.0251(10) Uani 1 2 d . . .
C38 C -0.2294(7) 0.6273(5) 0.5391(4) 0.0432(14) Uani 1 2 d . . .
C39 C 0.4645(12) 0.5059(9) 0.7010(6) 0.103(4) Uani 1 2 d . . .
C40 C 0.3023(10) 0.8214(6) 0.2181(6) 0.072(2) Uani 1 2 d . . .
H3 H 0.2487 0.9983 0.82131 0.0884 Uiso 1 2 calc R . .
H5 H 0.34061 0.76209 0.92914 0.1082 Uiso 1 2 calc R . .
H7 H 0.11999 0.73374 0.65334 0.0606 Uiso 1 2 calc R . .
H10 H -0.36758 0.99629 0.61233 0.0374 Uiso 1 2 calc R . .
H12 H -0.76769 0.78251 0.52287 0.0475 Uiso 1 2 calc R . .
H13 H -0.70307 0.69102 0.4271 0.0480 Uiso 1 2 calc R . .
H14 H -0.47521 0.75411 0.42204 0.0404 Uiso 1 2 calc R . .
H17 H 0.14728 0.31846 0.24067 0.0559 Uiso 1 2 calc R . .
H27 H 0.40992 0.56363 -0.0834 0.0434 Uiso 1 2 calc R . .
H29 H 0.82097 0.72274 0.08252 0.0777 Uiso 1 2 calc R . .
H30 H 0.74271 0.76302 0.19914 0.0770 Uiso 1 2 calc R . .
H31 H 0.5003 0.7001 0.17585 0.0558 Uiso 1 2 calc R . .
H36 H 0.10978 0.49293 0.39382 0.0289 Uiso 1 2 calc R . .
H38A H -0.28318 0.67215 0.51962 0.0519 Uiso 1 2 calc R . .
H38B H -0.2955 0.55992 0.53933 0.0519 Uiso 1 2 calc R . .
H38C H -0.15651 0.65456 0.60186 0.0519 Uiso 1 2 calc R . .
H39A H 0.48814 0.52681 0.76793 0.1237 Uiso 1 2 calc R . .
H39B H 0.3676 0.45218 0.67614 0.1237 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)
;
Cl Cl 0.1484 0.1585
;
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_2
_geom_angle_site_symmetry_3
Ru1 Ru1 O1 88.59(10) yes 2_576 . .
Ru1 Ru1 O2 90.01(11) yes 2_576 . 2_576
Ru1 Ru1 O3 89.69(10) yes 2_576 . .
Ru1 Ru1 O4 88.86(10) yes 2_576 . 2_576
Ru1 Ru1 N1 176.35(11) yes 2_576 . .
O1 Ru1 O2 178.48(17) yes . . 2_576
O1 Ru1 O3 90.10(14) yes . . .
O1 Ru1 O4 89.87(14) yes . . 2_576
O1 Ru1 N1 87.82(15) yes . . .
O2 Ru1 O3 89.30(15) yes 2_576 . .
O2 Ru1 O4 90.69(15) yes 2_576 . 2_576
O2 Ru1 N1 93.59(15) yes 2_576 . .
O3 Ru1 O4 178.55(14) yes . . 2_576
O3 Ru1 N1 90.97(16) yes . . .
O4 Ru1 N1 90.47(16) yes 2_576 . .
Ru2 Ru2 O5 88.78(10) yes 2_565 . .
Ru2 Ru2 O6 89.84(10) yes 2_565 . 2_565
Ru2 Ru2 O7 89.94(11) yes 2_565 . .
Ru2 Ru2 O8 88.50(11) yes 2_565 . 2_565
Ru2 Ru2 N2 174.52(10) yes 2_565 . .
O5 Ru2 O6 178.52(17) yes . . 2_565
O5 Ru2 O7 90.41(15) yes . . .
O5 Ru2 O8 89.97(15) yes . . 2_565
O5 Ru2 N2 88.01(16) yes . . .
O6 Ru2 O7 89.04(15) yes 2_565 . .
O6 Ru2 O8 90.55(15) yes 2_565 . 2_565
O6 Ru2 N2 93.41(16) yes 2_565 . .
O7 Ru2 O8 178.39(14) yes . . 2_565
O7 Ru2 N2 94.52(15) yes . . .
O8 Ru2 N2 87.05(15) yes 2_565 . .
Cl5 Cl4 C40 56.9(7) yes . . .
Cl4 Cl5 C40 78.6(7) yes . . .
Ru1 O1 C1 120.4(3) yes . . .
Ru1 O2 C1 117.9(3) yes 2_576 . .
Ru1 O3 C8 119.0(3) yes . . .
Ru1 O4 C8 119.4(4) yes 2_576 . .
Ru2 O5 C15 120.2(3) yes . . .
Ru2 O6 C15 117.5(4) yes 2_565 . .
Ru2 O7 C25 118.8(3) yes . . .
Ru2 O8 C25 120.0(4) yes 2_565 . .
C37 O9 C38 118.9(5) yes . . .
Ru1 N1 C32 147.7(3) yes . . .
Ru2 N2 C34 156.5(3) yes . . .
O1 C1 O2 123.0(5) yes . . .
O1 C1 C2 120.0(5) yes . . .
O2 C1 C2 117.0(5) yes . . .
C1 C2 C3 120.7(7) yes . . .
C1 C2 C7 118.8(5) yes . . .
C3 C2 C7 120.5(7) yes . . .
C2 C3 C4 119.0(8) yes . . .
F1 C4 C3 115.7(12) yes . . .
F1 C4 C5 122.9(12) yes . . .
C3 C4 C5 121.3(8) yes . . .
C4 C5 C6 119.4(9) yes . . .
F2 C6 C5 121.4(9) yes . . .
F2 C6 C7 117.2(8) yes . . .
C5 C6 C7 121.3(9) yes . . .
C2 C7 C6 118.5(7) yes . . .
O3 C8 O4 123.1(5) yes . . .
O3 C8 C9 119.2(4) yes . . .
O4 C8 C9 117.7(5) yes . . .
C8 C9 C10 120.1(4) yes . . .
C8 C9 C14 120.2(5) yes . . .
C10 C9 C14 119.7(5) yes . . .
C9 C10 C11 118.3(4) yes . . .
F3 C11 C10 116.9(4) yes . . .
F3 C11 C12 120.0(6) yes . . .
C10 C11 C12 123.1(7) yes . . .
C11 C12 C13 118.0(6) yes . . .
C12 C13 C14 120.3(5) yes . . .
C9 C14 C13 120.5(6) yes . . .
O5 C15 O6 123.6(5) yes . . .
O5 C15 C16 117.2(5) yes . . .
O6 C15 C16 119.2(5) yes . . .
C15 C16 C17 119.6(6) yes . . .
C15 C16 C23 117.4(7) yes . . .
C15 C16 C24 120.9(8) yes . . .
C17 C16 C23 118.2(8) yes . . .
C17 C16 C24 116.2(8) yes . . .
C23 C16 C24 40.5(10) yes . . .
C16 C17 C18 120.9(7) yes . . .
F4 C18 C17 121.4(8) yes . . .
F4 C18 C19 119.5(11) yes . . .
F4 C18 C20 109.2(10) yes . . .
C17 C18 C19 118.4(10) yes . . .
C17 C18 C20 122.4(10) yes . . .
C19 C18 C20 36.7(13) yes . . .
C18 C19 C20 66.9(18) yes . . .
C18 C19 C21 119.9(16) yes . . .
C18 C19 C22 98.1(15) yes . . .
C20 C19 C21 106.2(19) yes . . .
C20 C19 C22 57.9(17) yes . . .
C21 C19 C22 48.3(12) yes . . .
C18 C20 C19 76.4(16) yes . . .
C18 C20 C21 98.8(12) yes . . .
C18 C20 C22 116.0(15) yes . . .
C19 C20 C21 47.0(15) yes . . .
C19 C20 C22 91(2) yes . . .
C21 C20 C22 43.9(12) yes . . .
C19 C21 C20 26.8(11) yes . . .
C19 C21 C22 76.7(15) yes . . .
C19 C21 C23 119.7(16) yes . . .
C19 C21 C24 105.4(16) yes . . .
C20 C21 C22 49.9(12) yes . . .
C20 C21 C23 110.9(16) yes . . .
C20 C21 C24 85.4(13) yes . . .
C22 C21 C23 86.4(16) yes . . .
C22 C21 C24 51.8(12) yes . . .
C23 C21 C24 34.6(10) yes . . .
F5 C22 C19 118.1(18) yes . . .
F5 C22 C20 108.1(18) yes . . .
F5 C22 C21 115(2) yes . . .
F5 C22 C23 136(2) yes . . .
F5 C22 C24 129.5(17) yes . . .
C19 C22 C20 31.2(13) yes . . .
C19 C22 C21 55.0(12) yes . . .
C19 C22 C23 86.7(10) yes . . .
C19 C22 C24 110.3(12) yes . . .
C20 C22 C21 86.3(15) yes . . .
C20 C22 C23 110.2(11) yes . . .
C20 C22 C24 120.9(14) yes . . .
C21 C22 C23 48.6(11) yes . . .
C21 C22 C24 81.3(15) yes . . .
C23 C22 C24 32.7(11) yes . . .
C16 C23 C21 118.8(12) yes . . .
C16 C23 C22 94.3(11) yes . . .
C16 C23 C24 66.7(13) yes . . .
C21 C23 C22 45.0(11) yes . . .
C21 C23 C24 94.0(16) yes . . .
C22 C23 C24 49.0(13) yes . . .
C16 C24 C21 100.7(10) yes . . .
C16 C24 C22 119.9(12) yes . . .
C16 C24 C23 72.8(11) yes . . .
C21 C24 C22 46.9(12) yes . . .
C21 C24 C23 51.4(13) yes . . .
C22 C24 C23 98.3(19) yes . . .
O7 C25 O8 122.7(5) yes . . .
O7 C25 C26 119.5(4) yes . . .
O8 C25 C26 117.8(5) yes . . .
C25 C26 C27 119.9(4) yes . . .
C25 C26 C31 121.3(6) yes . . .
C27 C26 C31 118.7(5) yes . . .
C26 C27 C28 119.1(5) yes . . .
F6 C28 C27 117.6(5) yes . . .
F6 C28 C29 119.1(6) yes . . .
C27 C28 C29 123.3(7) yes . . .
C28 C29 C30 117.8(6) yes . . .
C29 C30 C31 120.5(6) yes . . .
C26 C31 C30 120.6(7) yes . . .
N1 C32 C33 179.1(6) yes . . .
C32 C33 C34 115.0(5) yes . . .
C32 C33 C35 122.5(5) yes . . .
C34 C33 C35 121.7(5) yes . . .
N2 C34 C33 178.9(5) yes . . .
C33 C35 C36 120.5(5) yes . . .
C33 C35 C37 121.7(5) yes . . .
C36 C35 C37 117.8(4) yes . . .
C35 C36 C37 121.2(5) yes . . 2_566
O9 C37 C35 115.9(4) yes . . .
O9 C37 C36 123.1(5) yes . . 2_566
C35 C37 C36 121.0(5) yes . . 2_566
Cl1 C39 Cl2 112.0(7) yes . . .
Cl3 C40 Cl4 114.1(6) yes . . .
Cl3 C40 Cl5 120.4(8) yes . . .
Cl4 C40 Cl5 44.5(6) yes . . .
C2 C3 H3 120.481 no . . .
C4 C3 H3 120.483 no . . .
C4 C5 H5 120.324 no . . .
C6 C5 H5 120.313 no . . .
C2 C7 H7 120.755 no . . .
C6 C7 H7 120.762 no . . .
C9 C10 H10 120.830 no . . .
C11 C10 H10 120.824 no . . .
C11 C12 H12 121.012 no . . .
C13 C12 H12 121.013 no . . .
C12 C13 H13 119.842 no . . .
C14 C13 H13 119.838 no . . .
C9 C14 H14 119.731 no . . .
C13 C14 H14 119.740 no . . .
C16 C17 H17 119.521 no . . .
C18 C17 H17 119.533 no . . .
C26 C27 H27 120.468 no . . .
C28 C27 H27 120.451 no . . .
C28 C29 H29 121.080 no . . .
C30 C29 H29 121.079 no . . .
C29 C30 H30 119.764 no . . .
C31 C30 H30 119.761 no . . .
C26 C31 H31 119.718 no . . .
C30 C31 H31 119.723 no . . .
C35 C36 H36 119.422 no . . .
C37 C36 H36 119.422 no 2_566 . .
O9 C38 H38A 109.471 no . . .
O9 C38 H38B 109.467 no . . .
O9 C38 H38C 109.466 no . . .
H38A C38 H38B 109.478 no . . .
H38A C38 H38C 109.475 no . . .
H38B C38 H38C 109.471 no . . .
Cl1 C39 H39A 109.206 no . . .
Cl1 C39 H39B 109.202 no . . .
Cl2 C39 H39A 109.208 no . . .
Cl2 C39 H39B 109.209 no . . .
H39A C39 H39B 107.910 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_1
_geom_bond_site_symmetry_2
Ru1 Ru1 2.2898(7) yes . 2_576
Ru1 O1 2.018(3) yes . .
Ru1 O2 2.022(4) yes . 2_576
Ru1 O3 2.025(4) yes . .
Ru1 O4 2.025(4) yes . 2_576
Ru1 N1 2.230(5) yes . .
Ru2 Ru2 2.2942(7) yes . 2_565
Ru2 O5 2.019(4) yes . .
Ru2 O6 2.041(4) yes . 2_565
Ru2 O7 2.022(4) yes . .
Ru2 O8 2.024(4) yes . 2_565
Ru2 N2 2.231(4) yes . .
Cl1 C39 1.775(12) yes . .
Cl2 C39 1.735(15) yes . .
Cl3 C40 1.781(12) yes . .
Cl4 Cl5 1.226(13) yes . .
Cl4 C40 1.714(11) yes . .
Cl5 C40 1.464(15) yes . .
F1 C4 1.338(16) yes . .
F2 C6 1.370(13) yes . .
F3 C11 1.372(9) yes . .
F4 C18 1.286(9) yes . .
F5 C22 1.25(2) yes . .
F6 C28 1.364(9) yes . .
O1 C1 1.257(6) yes . .
O2 C1 1.292(7) yes . .
O3 C8 1.264(7) yes . .
O4 C8 1.283(5) yes . .
O5 C15 1.263(7) yes . .
O6 C15 1.285(6) yes . .
O7 C25 1.272(7) yes . .
O8 C25 1.280(5) yes . .
O9 C37 1.379(8) yes . .
O9 C38 1.409(9) yes . .
N1 C32 1.156(8) yes . .
N2 C34 1.160(8) yes . .
C1 C2 1.488(8) yes . .
C2 C3 1.355(9) yes . .
C2 C7 1.421(11) yes . .
C3 C4 1.396(13) yes . .
C4 C5 1.356(15) yes . .
C5 C6 1.380(12) yes . .
C6 C7 1.363(12) yes . .
C8 C9 1.472(7) yes . .
C9 C10 1.396(9) yes . .
C9 C14 1.388(6) yes . .
C10 C11 1.370(8) yes . .
C11 C12 1.368(7) yes . .
C12 C13 1.402(11) yes . .
C13 C14 1.369(9) yes . .
C15 C16 1.482(9) yes . .
C16 C17 1.359(9) yes . .
C16 C23 1.466(18) yes . .
C16 C24 1.410(14) yes . .
C17 C18 1.373(12) yes . .
C18 C19 1.42(2) yes . .
C18 C20 1.344(17) yes . .
C19 C20 0.87(3) yes . .
C19 C21 1.42(2) yes . .
C19 C22 1.68(2) yes . .
C20 C21 1.86(3) yes . .
C20 C22 1.43(3) yes . .
C21 C22 1.29(3) yes . .
C21 C23 1.37(2) yes . .
C21 C24 1.75(3) yes . .
C22 C23 1.82(2) yes . .
C22 C24 1.39(2) yes . .
C23 C24 1.00(3) yes . .
C25 C26 1.467(8) yes . .
C26 C27 1.409(10) yes . .
C26 C31 1.394(7) yes . .
C27 C28 1.356(9) yes . .
C28 C29 1.371(8) yes . .
C29 C30 1.400(13) yes . .
C30 C31 1.376(9) yes . .
C32 C33 1.396(8) yes . .
C33 C34 1.397(8) yes . .
C33 C35 1.478(7) yes . .
C35 C36 1.396(8) yes . .
C35 C37 1.403(8) yes . .
C36 C37 1.387(7) yes . 2_566
C3 H3 0.950 no . .
C5 H5 0.950 no . .
C7 H7 0.950 no . .
C10 H10 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C17 H17 0.950 no . .
C27 H27 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C36 H36 0.950 no . .
C38 H38A 0.980 no . .
C38 H38B 0.980 no . .
C38 H38C 0.980 no . .
C39 H39A 0.990 no . .
C39 H39B 0.990 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_1
_geom_contact_site_symmetry_2
F1 C2 3.556(15) no . .
F1 C24 3.57(3) no . 2_566
F2 C34 3.443(8) no . 2_566
F2 C36 3.568(8) no . 2_566
F4 O1 3.448(9) no . 2_566
F4 O2 3.465(7) no . 2_566
F4 O3 3.241(7) no . 2_566
F4 O4 3.212(7) no . 2_566
F4 C1 3.191(9) no . 2_566
F4 C2 3.496(10) no . 2_566
F4 C8 2.855(8) no . 2_566
F4 C9 2.993(8) no . 2_566
F4 C10 3.431(10) no . 2_566
F4 C16 3.548(8) no . .
F4 C22 3.433(18) no . .
F4 C38 3.216(10) no . 2_566
F5 C3 3.48(3) no . 2_566
F5 C18 3.387(18) no . .
O1 O9 3.431(5) no . .
O1 C3 3.598(8) no . .
O1 C7 2.807(8) no . .
O1 C8 3.487(7) no . .
O1 C8 3.498(6) no . 2_576
O1 C32 3.440(6) no . .
O2 C3 2.767(9) no . .
O2 C8 3.538(5) no . .
O2 C8 3.484(7) no . 2_576
O2 C20 3.53(2) no . 2_566
O3 C1 3.521(5) no . .
O3 C1 3.490(6) no . 2_576
O3 C14 2.789(7) no . .
O4 C1 3.509(7) no . .
O4 C1 3.482(7) no . 2_576
O4 C10 2.771(7) no . .
O5 C17 2.739(8) no . .
O5 C24 3.573(15) no . .
O5 C25 3.488(6) no . .
O5 C25 3.507(6) no . 2_565
O6 C23 2.801(15) no . .
O6 C24 2.912(15) no . .
O6 C25 3.547(5) no . .
O6 C25 3.498(8) no . 2_565
O7 C15 3.523(6) no . .
O7 C15 3.498(6) no . 2_565
O7 C31 2.818(7) no . .
O8 C15 3.497(7) no . .
O8 C15 3.493(8) no . 2_565
O8 C27 2.768(7) no . .
O8 C34 3.551(5) no . 2_565
O9 N1 3.050(6) no . .
O9 C32 2.634(7) no . .
O9 C33 2.784(8) no . .
N1 C34 3.382(8) no . .
N1 C35 3.576(7) no . .
N2 C32 3.395(8) no . .
N2 C35 3.558(7) no . .
C2 C5 2.759(12) no . .
C2 C18 3.541(13) no . 2_566
C2 C20 3.60(3) no . 2_566
C3 C6 2.759(13) no . .
C3 C20 3.42(3) no . 2_566
C3 C22 3.33(3) no . 2_566
C4 C7 2.754(11) no . .
C4 C24 3.39(2) no . 2_566
C9 C12 2.782(8) no . .
C10 C13 2.776(7) no . .
C11 C14 2.735(10) no . .
C16 C19 2.78(2) no . .
C16 C20 2.826(19) no . .
C17 C21 2.790(19) no . .
C17 C22 2.718(17) no . .
C18 C23 2.806(15) no . .
C18 C24 2.729(16) no . .
C26 C29 2.795(9) no . .
C27 C30 2.771(8) no . .
C28 C31 2.738(11) no . .
C32 C37 3.006(7) no . .
C34 C36 2.934(7) no . .
C35 C35 2.831(7) no . 2_566
C36 C36 2.769(8) no . 2_566
C36 C38 2.818(10) no . 2_566
C37 C37 2.770(8) no . 2_566
Cl1 C13 3.512(8) no . 1_655
Cl2 O7 3.487(4) no . 2_666
Cl3 N1 3.569(6) no . .
Cl3 N2 3.405(5) no . .
Cl3 C32 3.556(6) no . .
Cl3 C34 3.458(5) no . .
Cl4 F1 2.820(18) no . 1_554
Cl5 F3 2.721(11) no . 2_576
F1 Cl4 2.820(18) no . 1_556
F1 F1 2.28(2) no . 2_677
F1 C4 3.294(16) no . 2_677
F2 O8 3.258(10) no . 1_556
F2 C27 3.503(10) no . 1_556
F3 Cl5 2.721(11) no . 2_576
F3 O1 3.146(5) no . 1_455
F3 O2 3.536(7) no . 1_455
F3 O4 3.235(5) no . 2_476
F3 C1 2.993(7) no . 1_455
F3 C2 3.095(9) no . 1_455
F3 C7 3.476(9) no . 1_455
F3 C8 3.137(7) no . 2_476
F3 C9 3.302(7) no . 2_476
F5 F5 3.06(4) no . 2_555
F5 C21 2.53(3) no . 2_555
F5 C22 3.12(4) no . 2_555
F5 C23 2.82(3) no . 2_555
F5 C24 3.22(3) no . 2_555
F6 O5 3.479(6) no . 2_665
F6 O6 3.162(5) no . 2_665
F6 O7 3.590(7) no . 2_665
F6 O8 3.230(6) no . 2_665
F6 C15 2.984(7) no . 2_665
F6 C16 3.099(8) no . 2_665
F6 C17 3.541(9) no . 2_665
F6 C23 3.172(13) no . 2_665
F6 C25 3.108(8) no . 2_665
F6 C26 3.300(8) no . 2_665
F6 C27 3.591(7) no . 2_665
F6 C39 3.362(9) no . 1_554
O1 F3 3.146(5) no . 1_655
O1 C12 3.520(9) no . 1_655
O2 F3 3.536(7) no . 1_655
O4 F3 3.235(5) no . 2_476
O4 C11 3.491(7) no . 2_476
O4 C12 3.554(8) no . 2_476
O5 F6 3.479(6) no . 2_665
O6 F6 3.162(5) no . 2_665
O6 C29 3.472(10) no . 2_665
O6 C40 3.600(7) no . 2_565
O7 Cl2 3.487(4) no . 2_666
O7 F6 3.590(7) no . 2_665
O7 C40 3.386(10) no . .
O8 F2 3.258(10) no . 1_554
O8 F6 3.230(6) no . 2_665
O8 C28 3.560(10) no . 2_665
O9 C39 3.316(9) no . 2_566
N1 Cl3 3.569(6) no . .
N1 C30 3.431(7) no . 1_455
N2 Cl3 3.405(5) no . .
N2 C40 3.417(9) no . .
C1 F3 2.993(7) no . 1_655
C2 F3 3.095(9) no . 1_655
C4 F1 3.294(16) no . 2_677
C7 F3 3.476(9) no . 1_655
C8 F3 3.137(7) no . 2_476
C9 F3 3.302(7) no . 2_476
C9 C11 3.557(8) no . 2_476
C10 C10 3.212(8) no . 2_476
C10 C11 3.363(8) no . 2_476
C11 O4 3.491(7) no . 2_476
C11 C9 3.557(8) no . 2_476
C11 C10 3.363(8) no . 2_476
C12 O1 3.520(9) no . 1_455
C12 O4 3.554(8) no . 2_476
C13 Cl1 3.512(8) no . 1_455
C15 F6 2.984(7) no . 2_665
C16 F6 3.099(8) no . 2_665
C17 F6 3.541(9) no . 2_665
C21 F5 2.53(3) no . 2_555
C21 C21 3.548(17) no . 2_555
C21 C22 3.35(2) no . 2_555
C22 F5 3.12(4) no . 2_555
C22 C21 3.35(2) no . 2_555
C23 F5 2.82(3) no . 2_555
C23 F6 3.172(13) no . 2_665
C23 C29 3.373(18) no . 2_665
C24 F5 3.22(3) no . 2_555
C25 F6 3.108(8) no . 2_665
C26 F6 3.300(8) no . 2_665
C27 F2 3.503(10) no . 1_554
C27 F6 3.591(7) no . 2_665
C27 C27 3.208(10) no . 2_665
C27 C28 3.367(10) no . 2_665
C28 O8 3.560(10) no . 2_665
C28 C27 3.367(10) no . 2_665
C29 O6 3.472(10) no . 2_665
C29 C23 3.373(18) no . 2_665
C30 N1 3.431(7) no . 1_655
C32 Cl3 3.556(6) no . .
C34 Cl3 3.458(5) no . .
C39 F6 3.362(9) no . 1_556
C39 O9 3.316(9) no . 2_566
C40 O6 3.600(7) no . 2_565
C40 O7 3.386(10) no . .
C40 N2 3.417(9) no . .
F1 H3 2.4900 no . .
F1 H5 2.5826 no . .
F2 H5 2.5976 no . .
F2 H7 2.5077 no . .
F2 H36 3.4531 no . 2_566
F3 H10 2.5108 no . .
F3 H12 2.5714 no . .
F4 H10 3.5422 no . 2_566
F4 H17 2.5311 no . .
F4 H38A 2.7749 no . 2_566
F4 H38C 2.7667 no . 2_566
F5 H3 3.0049 no . 2_566
F6 H27 2.5003 no . .
F6 H29 2.5526 no . .
O1 H7 2.5210 no . .
O1 H38A 3.5699 no . .
O1 H38C 3.3228 no . .
O2 H3 2.4597 no . .
O3 H14 2.4879 no . .
O3 H38A 2.9108 no . .
O4 H10 2.4809 no . .
O5 H17 2.4208 no . .
O7 H31 2.5286 no . .
O8 H27 2.4736 no . .
O9 H7 3.1639 no . .
O9 H36 2.6267 no . 2_566
N2 H36 3.0823 no . .
C1 H3 2.6365 no . .
C1 H7 2.6694 no . .
C3 H5 3.2581 no . .
C3 H7 3.2663 no . .
C5 H3 3.2532 no . .
C5 H7 3.2508 no . .
C7 H3 3.2740 no . .
C7 H5 3.2457 no . .
C7 H17 3.4759 no . 2_566
C7 H38C 3.0938 no . .
C8 H10 2.6601 no . .
C8 H14 2.6376 no . .
C8 H38A 3.4736 no . .
C9 H13 3.2503 no . .
C9 H38A 3.5777 no . .
C10 H12 3.2623 no . .
C10 H14 3.2649 no . .
C11 H13 3.2346 no . .
C12 H10 3.2609 no . .
C12 H14 3.2607 no . .
C14 H10 3.2703 no . .
C14 H12 3.2637 no . .
C14 H38A 3.1995 no . .
C15 H17 2.6003 no . .
C17 H38C 3.1190 no . 2_566
C18 H38C 3.3432 no . 2_566
C19 H17 3.2419 no . .
C20 H3 3.2804 no . 2_566
C20 H17 3.2046 no . .
C22 H3 3.1753 no . 2_566
C23 H17 3.2654 no . .
C24 H17 3.1968 no . .
C25 H27 2.6617 no . .
C25 H31 2.6613 no . .
C26 H30 3.2609 no . .
C27 H29 3.2527 no . .
C27 H31 3.2721 no . .
C28 H30 3.2339 no . .
C29 H27 3.2509 no . .
C29 H31 3.2658 no . .
C31 H27 3.2745 no . .
C31 H29 3.2706 no . .
C33 H36 2.6502 no . .
C34 H36 2.6068 no . .
C35 H36 3.2793 no . 2_566
C36 H7 3.1851 no . 2_566
C36 H38B 2.7382 no . 2_566
C36 H38C 2.7708 no . 2_566
C37 H7 3.0703 no . .
C37 H36 3.2583 no . .
C37 H38A 3.2115 no . .
C37 H38B 2.6396 no . .
C37 H38C 2.6395 no . .
C38 H7 3.2911 no . .
C38 H17 3.2173 no . 2_566
C38 H36 2.5008 no . 2_566
H7 H36 3.2042 no . 2_566
H7 H38C 2.5849 no . .
H12 H13 2.3639 no . .
H13 H14 2.3131 no . .
H14 H38A 2.7154 no . .
H17 H38A 3.4654 no . 2_566
H17 H38B 3.3624 no . 2_566
H17 H38C 2.4192 no . 2_566
H29 H30 2.3623 no . .
H30 H31 2.3185 no . .
H36 H38A 3.4729 no . 2_566
H36 H38B 2.2744 no . 2_566
H36 H38C 2.3110 no . 2_566
Cl1 H13 3.5816 no . 1_655
Cl1 H38B 3.2062 no . 2_566
Cl2 H13 3.5114 no . 2_566
Cl2 H14 3.0746 no . 2_566
Cl2 H17 3.3062 no . 2_666
Cl2 H31 3.2148 no . 2_666
Cl2 H38B 3.1449 no . 1_655
Cl3 H10 2.8635 no . 2_576
Cl3 H29 3.3892 no . 1_455
Cl4 H5 3.5001 no . 1_554
Cl4 H31 3.3641 no . .
Cl5 H3 3.4892 no . 2_676
Cl5 H10 3.3238 no . 2_576
Cl5 H31 3.3100 no . .
F2 H27 2.8885 no . 1_556
F3 H7 3.5934 no . 1_455
F5 H29 3.4294 no . 1_445
F6 H39A 2.4617 no . 1_554
O1 H12 2.7772 no . 1_655
O2 H30 3.4280 no . 2_676
O4 H12 3.3965 no . 2_476
O6 H29 2.7176 no . 2_665
O8 H5 3.2641 no . 1_554
O8 H29 3.5432 no . 2_665
O9 H39B 2.5048 no . 2_566
N1 H12 3.3330 no . 1_655
N1 H30 2.5684 no . 1_455
N2 H13 3.2928 no . 1_655
C1 H12 3.4976 no . 1_655
C7 H12 3.2454 no . 1_655
C9 H10 3.5798 no . 2_476
C10 H10 3.3189 no . 2_476
C11 H10 3.2673 no . 2_476
C12 H7 3.4145 no . 1_455
C12 H10 3.5038 no . 2_476
C15 H29 3.4015 no . 2_665
C16 H29 3.5330 no . 2_665
C23 H29 2.7901 no . 2_665
C24 H29 3.5651 no . 2_665
C25 H5 3.0267 no . 1_554
C26 H5 2.8446 no . 1_554
C26 H27 3.5973 no . 2_665
C27 H5 3.0452 no . 1_554
C27 H27 3.2566 no . 2_665
C27 H39A 3.4086 no . 1_554
C28 H27 3.2161 no . 2_665
C28 H39A 3.3806 no . 1_554
C29 H27 3.5404 no . 2_665
C31 H5 3.4824 no . 1_554
C31 H39A 3.4140 no . 2_666
C32 H12 3.0109 no . 1_655
C32 H13 3.5866 no . 1_655
C32 H30 2.9888 no . 1_455
C32 H39B 3.2539 no . 2_566
C33 H12 3.1894 no . 1_655
C33 H13 2.9824 no . 1_655
C33 H39B 3.3184 no . 2_566
C34 H13 2.8989 no . 1_655
C35 H12 3.2628 no . 1_655
C35 H13 3.1954 no . 1_655
C35 H39B 3.5007 no . 2_566
C36 H13 3.0680 no . 1_655
C37 H12 3.5974 no . 1_655
C37 H39B 3.2050 no . 2_566
C38 H39B 3.1448 no . 2_566
C39 H31 3.5775 no . 2_666
C39 H38B 3.4735 no . 2_566
C40 H10 3.3706 no . 2_576
C40 H31 3.3472 no . .
H3 Cl5 3.4892 no . 2_676
H3 H30 3.3885 no . 2_676
H5 Cl4 3.5001 no . 1_556
H5 O8 3.2641 no . 1_556
H5 C25 3.0267 no . 1_556
H5 C26 2.8446 no . 1_556
H5 C27 3.0452 no . 1_556
H5 C31 3.4824 no . 1_556
H5 H27 3.1681 no . 1_556
H7 F3 3.5934 no . 1_655
H7 C12 3.4145 no . 1_655
H7 H12 2.6665 no . 1_655
H10 Cl3 2.8635 no . 2_576
H10 Cl5 3.3238 no . 2_576
H10 C9 3.5798 no . 2_476
H10 C10 3.3189 no . 2_476
H10 C11 3.2673 no . 2_476
H10 C12 3.5038 no . 2_476
H10 C40 3.3706 no . 2_576
H12 O1 2.7772 no . 1_455
H12 O4 3.3965 no . 2_476
H12 N1 3.3330 no . 1_455
H12 C1 3.4976 no . 1_455
H12 C7 3.2454 no . 1_455
H12 C32 3.0109 no . 1_455
H12 C33 3.1894 no . 1_455
H12 C35 3.2628 no . 1_455
H12 C37 3.5974 no . 1_455
H12 H7 2.6665 no . 1_455
H13 Cl1 3.5816 no . 1_455
H13 Cl2 3.5114 no . 2_566
H13 N2 3.2928 no . 1_455
H13 C32 3.5866 no . 1_455
H13 C33 2.9824 no . 1_455
H13 C34 2.8989 no . 1_455
H13 C35 3.1954 no . 1_455
H13 C36 3.0680 no . 1_455
H13 H36 2.7604 no . 1_455
H14 Cl2 3.0746 no . 2_566
H17 Cl2 3.3062 no . 2_666
H27 F2 2.8885 no . 1_554
H27 C26 3.5973 no . 2_665
H27 C27 3.2566 no . 2_665
H27 C28 3.2161 no . 2_665
H27 C29 3.5404 no . 2_665
H27 H5 3.1681 no . 1_554
H27 H27 3.5673 no . 2_665
H27 H39A 2.7933 no . 1_554
H29 Cl3 3.3892 no . 1_655
H29 F5 3.4294 no . 1_665
H29 O6 2.7176 no . 2_665
H29 O8 3.5432 no . 2_665
H29 C15 3.4015 no . 2_665
H29 C16 3.5330 no . 2_665
H29 C23 2.7901 no . 2_665
H29 C24 3.5651 no . 2_665
H30 O2 3.4280 no . 2_676
H30 N1 2.5684 no . 1_655
H30 C32 2.9888 no . 1_655
H30 H3 3.3885 no . 2_676
H31 Cl2 3.2148 no . 2_666
H31 Cl4 3.3641 no . .
H31 Cl5 3.3100 no . .
H31 C39 3.5775 no . 2_666
H31 C40 3.3472 no . .
H31 H39A 3.3886 no . 2_666
H31 H39B 3.4545 no . 2_666
H36 H13 2.7604 no . 1_655
H38A H39B 3.1551 no . 2_566
H38B Cl1 3.2062 no . 2_566
H38B Cl2 3.1449 no . 1_455
H38B C39 3.4735 no . 2_566
H38B H39B 3.1370 no . 2_566
H39A F6 2.4617 no . 1_556
H39A C27 3.4086 no . 1_556
H39A C28 3.3806 no . 1_556
H39A C31 3.4140 no . 2_666
H39A H27 2.7933 no . 1_556
H39A H31 3.3886 no . 2_666
H39B O9 2.5048 no . 2_566
H39B C32 3.2539 no . 2_566
H39B C33 3.3184 no . 2_566
H39B C35 3.5007 no . 2_566
H39B C37 3.2050 no . 2_566
H39B C38 3.1448 no . 2_566
H39B H31 3.4545 no . 2_666
H39B H38A 3.1551 no . 2_566
H39B H38B 3.1370 no . 2_566
