#------------------------------------------------------------------------------
#$Date: 2015-12-09 15:12:49 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171093 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/16/7221648.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_7221648
loop_
_publ_author_name
'Nishio, Masaki'
'Motokawa, Natsuko'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Crystal-to-crystal transformation of fishnet-like layered compounds: a
 self-locking structure with position-variable intercalated molecules
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7618
_journal_paper_doi               10.1039/C5CE01260K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C56 H24 F24 N4 O16 Ru4'
_chemical_formula_sum            'C56 H24 F24 N4 O16 Ru4'
_chemical_formula_weight         1869.06
_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
;
2015-06-26 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                74.70(3)
_cell_angle_beta                 88.45(4)
_cell_angle_gamma                79.38(4)
_cell_formula_units_Z            1
_cell_length_a                   10.406(10)
_cell_length_b                   14.261(13)
_cell_length_c                   14.520(15)
_cell_measurement_reflns_used    5506
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.98
_cell_volume                     2042(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_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    SIR97
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_laue_measured_fraction_full 0.967
_diffrn_reflns_laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14055
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.981
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             908.00
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         3.02
_refine_diff_density_min         -1.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     667
_refine_ls_number_reflns         7723
_refine_ls_number_restraints     567
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.1069
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2891
_refine_ls_wR_factor_ref         0.3530
_reflns_number_gt                3704
_reflns_number_total             7723
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5ce01260k2.cif
_cod_data_source_block           '_071019'
_cod_depositor_comments
'Adding full bibliography for 7221646--7221649.cif.'
_cod_database_code               7221648
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
Ru1 Ru 0.49046(8) 0.95209(6) 0.44755(5) 0.0437(3) Uani 1 2 d .
Ru2 Ru 0.49162(8) 0.55006(6) 0.05264(6) 0.0506(3) Uani 1 2 d .
F1 F 0.2980(13) 0.7303(8) 0.6950(7) 0.153(5) Uani 1 2 d .
F2 F 0.3547(7) 0.7975(7) 0.7982(5) 0.100(3) Uani 1 2 d .
F3 F 0.1832(7) 0.8646(7) 0.7128(6) 0.095(3) Uani 1 2 d .
F4 F 0.0386(7) 1.1164(7) 0.4896(7) 0.114(3) Uani 1 2 d .
F5 F 0.1025(7) 1.2560(6) 0.4270(6) 0.097(3) Uani 1 2 d .
F6 F 0.0775(7) 1.1628(7) 0.3389(7) 0.106(3) Uani 1 2 d .
F7 F 0.9177(8) 0.4019(10) 0.1768(8) 0.171(6) Uani 1 2 d .
F8 F 0.9687(7) 0.4021(6) 0.0316(7) 0.101(3) Uani 1 2 d .
F9 F 0.9087(7) 0.2769(7) 0.1274(8) 0.109(3) Uani 1 2 d .
F10 F 0.6495(7) 0.7997(5) -0.1894(5) 0.0727(19) Uani 1 2 d .
F11 F 0.6347(7) 0.7195(6) -0.2948(5) 0.078(2) Uani 1 2 d .
F12 F 0.8022(6) 0.6747(6) -0.1965(6) 0.085(2) Uani 1 2 d .
O1 O 0.3986(6) 0.8583(5) 0.5546(5) 0.0469(16) Uani 1 2 d .
O2 O 0.4205(6) 0.9497(5) 0.6597(4) 0.0455(16) Uani 1 2 d .
O3 O 0.3010(7) 1.0355(6) 0.4061(5) 0.0507(18) Uani 1 2 d .
O4 O 0.3219(6) 1.1287(5) 0.5095(5) 0.0488(17) Uani 1 2 d .
O5 O 0.6816(7) 0.4832(6) 0.1056(5) 0.0546(18) Uani 1 2 d .
O6 O 0.6994(6) 0.3855(6) 0.0015(6) 0.060(2) Uani 1 2 d .
O7 O 0.5742(6) 0.6544(5) -0.0518(5) 0.0453(16) Uani 1 2 d .
O8 O 0.5912(7) 0.5558(5) -0.1557(5) 0.0497(17) Uani 1 2 d .
N1 N 0.4798(8) 0.8642(7) 0.3356(7) 0.0634(16) Uani 1 2 d .
N2 N 0.4847(8) 0.6615(8) 0.1447(7) 0.0649(16) Uani 1 2 d .
C1 C 0.3854(10) 0.8802(7) 0.6352(7) 0.048(2) Uani 1 2 d .
C2 C 0.3026(12) 0.8174(9) 0.7114(8) 0.065(3) Uani 1 2 d .
C3 C 0.2602(10) 1.1046(8) 0.4482(7) 0.050(2) Uani 1 2 d .
C4 C 0.1141(11) 1.1583(11) 0.4247(9) 0.071(4) Uani 1 2 d .
C5 C 0.7449(10) 0.4162(8) 0.0675(8) 0.056(3) Uani 1 2 d .
C6 C 0.8877(11) 0.3766(11) 0.1002(10) 0.070(4) Uani 1 2 d .
C7 C 0.6020(9) 0.6327(8) -0.1304(7) 0.049(2) Uani 1 2 d .
C8 C 0.6726(11) 0.7075(9) -0.2049(9) 0.063(3) Uani 1 2 d .
C9 C 0.4755(10) 0.8530(9) 0.2604(9) 0.0675(15) Uani 1 2 d .
C10 C 0.4837(10) 0.8423(10) 0.1597(9) 0.0693(14) Uani 1 2 d .
C11 C 0.4746(10) 0.7399(10) 0.1534(9) 0.0698(15) Uani 1 2 d .
C12 C 0.4885(11) 0.9195(10) 0.0808(10) 0.0717(16) Uani 1 2 d .
C13 C 0.5002(10) 0.9005(11) -0.0125(9) 0.0738(17) Uani 1 2 d .
C14 C 0.5042(10) 0.9824(10) -0.0928(10) 0.0738(19) Uani 1 2 d .
C15 C 0.809(3) 0.692(4) 0.155(4) 0.094(3) Uani 0.32 2 d .
C16 C 0.797(3) 0.676(4) 0.252(3) 0.095(4) Uani 0.32 2 d .
C17 C 0.787(3) 0.757(4) 0.297(3) 0.096(3) Uani 0.32 2 d .
C18 C 0.7999(15) 0.835(2) 0.2518(18) 0.097(3) Uani 0.66 2 d .
C19 C 0.817(3) 0.870(4) 0.167(4) 0.095(3) Uani 0.32 2 d .
C20 C 0.8240(14) 0.945(2) 0.1095(18) 0.094(3) Uani 0.66 2 d .
C21 C 0.832(3) 1.006(4) 0.006(4) 0.093(3) Uani 0.32 2 d .
C22 C 0.8356(14) 1.087(2) -0.0366(18) 0.093(3) Uani 0.66 2 d .
C23 C 0.845(4) 1.152(5) -0.125(4) 0.093(3) Uani 0.32 2 d .
C24 C 0.8459(15) 1.048(2) -0.2001(18) 0.094(3) Uani 0.66 2 d .
C25 C 0.840(3) 0.971(5) -0.151(4) 0.093(3) Uani 0.32 2 d .
C26 C 0.8387(14) 0.920(2) -0.0484(17) 0.094(3) Uani 0.66 2 d .
C27 C 0.831(3) 0.820(4) -0.002(3) 0.094(3) Uani 0.32 2 d .
C28 C 0.8176(15) 0.771(2) 0.1087(18) 0.096(3) Uani 0.66 2 d .
C29 C 0.788(3) 0.742(4) 0.204(3) 0.096(3) Uani 0.34 2 d .
C30 C 0.803(3) 0.925(4) 0.213(3) 0.095(3) Uani 0.34 2 d .
C31 C 0.832(3) 1.039(4) 0.068(3) 0.093(3) Uani 0.34 2 d .
C32 C 0.833(3) 1.165(5) -0.087(4) 0.093(3) Uani 0.34 2 d .
C33 C 0.840(3) 1.169(4) -0.184(4) 0.093(3) Uani 0.34 2 d .
C34 C 0.848(3) 1.119(4) -0.233(3) 0.094(4) Uani 0.34 2 d .
C35 C 0.844(3) 0.993(5) -0.111(4) 0.093(3) Uani 0.34 2 d .
C36 C 0.821(3) 0.855(4) 0.051(3) 0.094(3) Uani 0.34 2 d .
C37 C 0.222(3) 0.702(2) 0.429(2) 0.050(3) Uani 0.34 2 d .
C38 C 0.104(3) 0.688(2) 0.386(2) 0.053(3) Uani 0.34 2 d .
C39 C 0.114(3) 0.624(2) 0.321(2) 0.053(3) Uani 0.34 2 d .
C40 C 0.234(3) 0.572(2) 0.299(2) 0.050(3) Uani 0.34 2 d .
C41 C 0.349(3) 0.582(2) 0.348(2) 0.048(3) Uani 0.34 2 d .
C42 C 0.476(3) 0.519(2) 0.339(2) 0.046(3) Uani 0.34 2 d .
C43 C 0.589(3) 0.543(2) 0.368(2) 0.046(3) Uani 0.34 2 d .
C44 C 0.721(3) 0.490(2) 0.353(2) 0.047(3) Uani 0.34 2 d .
C45 C 0.838(3) 0.512(2) 0.388(2) 0.049(3) Uani 0.34 2 d .
C46 C 0.826(3) 0.566(2) 0.455(2) 0.048(3) Uani 0.34 2 d .
C47 C 0.695(3) 0.616(2) 0.478(2) 0.046(3) Uani 0.34 2 d .
C48 C 0.576(3) 0.610(2) 0.435(2) 0.045(3) Uani 0.34 2 d .
C49 C 0.465(3) 0.658(2) 0.457(2) 0.046(3) Uani 0.34 2 d .
C50 C 0.344(3) 0.647(2) 0.417(2) 0.048(3) Uani 0.34 2 d .
H13 H 0.50504 0.83566 -0.01986 0.0885 Uiso 1 2 calc R
H14 H 0.50217 0.97366 -0.15534 0.0886 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)
;
Ru Ru -1.2594 0.8363
;
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)
;
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
Ru1 Ru1 O1 89.4(2) yes 2_676 .
Ru1 Ru1 O2 89.5(2) yes 2_676 2_676
Ru1 Ru1 O3 89.5(2) yes 2_676 .
Ru1 Ru1 O4 89.3(2) yes 2_676 2_676
Ru1 Ru1 N1 175.9(2) yes 2_676 .
O1 Ru1 O2 178.3(3) yes . 2_676
O1 Ru1 O3 86.5(3) yes . .
O1 Ru1 O4 93.4(3) yes . 2_676
O1 Ru1 N1 94.7(3) yes . .
O2 Ru1 O3 92.2(3) yes 2_676 .
O2 Ru1 O4 87.8(3) yes 2_676 2_676
O2 Ru1 N1 86.4(3) yes 2_676 .
O3 Ru1 O4 178.8(3) yes . 2_676
O3 Ru1 N1 91.0(3) yes . .
O4 Ru1 N1 90.2(3) yes 2_676 .
Ru2 Ru2 O5 90.0(2) yes 2_665 .
Ru2 Ru2 O6 88.8(3) yes 2_665 2_665
Ru2 Ru2 O7 88.9(2) yes 2_665 .
Ru2 Ru2 O8 90.2(2) yes 2_665 2_665
Ru2 Ru2 N2 173.9(2) yes 2_665 .
O5 Ru2 O6 178.8(4) yes . 2_665
O5 Ru2 O7 88.4(3) yes . .
O5 Ru2 O8 91.7(3) yes . 2_665
O5 Ru2 N2 89.8(3) yes . .
O6 Ru2 O7 92.1(3) yes 2_665 .
O6 Ru2 O8 87.8(3) yes 2_665 2_665
O6 Ru2 N2 91.4(3) yes 2_665 .
O7 Ru2 O8 179.1(3) yes . 2_665
O7 Ru2 N2 84.9(3) yes . .
O8 Ru2 N2 96.0(3) yes 2_665 .
Ru1 O1 C1 116.2(7) yes . .
Ru1 O2 C1 115.8(6) yes 2_676 .
Ru1 O3 C3 116.0(6) yes . .
Ru1 O4 C3 118.0(7) yes 2_676 .
Ru2 O5 C5 117.4(7) yes . .
Ru2 O6 C5 118.5(7) yes 2_665 .
Ru2 O7 C7 116.2(7) yes . .
Ru2 O8 C7 114.8(6) yes 2_665 .
Ru1 N1 C9 156.0(9) yes . .
Ru2 N2 C11 152.3(9) yes . .
O1 C1 O2 129.1(9) yes . .
O1 C1 C2 116.1(10) yes . .
O2 C1 C2 114.6(9) yes . .
F1 C2 F2 106.3(10) yes . .
F1 C2 F3 108.3(12) yes . .
F1 C2 C1 112.2(11) yes . .
F2 C2 F3 107.8(10) yes . .
F2 C2 C1 110.9(10) yes . .
F3 C2 C1 111.2(9) yes . .
O3 C3 O4 127.2(9) yes . .
O3 C3 C4 115.3(10) yes . .
O4 C3 C4 117.4(10) yes . .
F4 C4 F5 108.0(11) yes . .
F4 C4 F6 112.7(12) yes . .
F4 C4 C3 109.5(9) yes . .
F5 C4 F6 104.9(10) yes . .
F5 C4 C3 109.1(11) yes . .
F6 C4 C3 112.5(11) yes . .
O5 C5 O6 125.2(9) yes . .
O5 C5 C6 116.2(11) yes . .
O6 C5 C6 118.5(11) yes . .
F7 C6 F8 110.6(12) yes . .
F7 C6 F9 104.4(11) yes . .
F7 C6 C5 112.9(11) yes . .
F8 C6 F9 107.1(11) yes . .
F8 C6 C5 112.0(10) yes . .
F9 C6 C5 109.4(11) yes . .
O7 C7 O8 129.9(9) yes . .
O7 C7 C8 115.7(11) yes . .
O8 C7 C8 114.2(10) yes . .
F10 C8 F11 106.3(9) yes . .
F10 C8 F12 107.2(11) yes . .
F10 C8 C7 112.2(10) yes . .
F11 C8 F12 108.9(10) yes . .
F11 C8 C7 113.0(11) yes . .
F12 C8 C7 109.1(8) yes . .
N1 C9 C10 173.8(12) yes . .
C9 C10 C11 113.3(10) yes . .
C9 C10 C12 123.5(13) yes . .
C11 C10 C12 122.9(13) yes . .
N2 C11 C10 170.8(11) yes . .
C10 C12 C13 119.1(14) yes . .
C10 C12 C14 119.7(13) yes . 2_675
C13 C12 C14 120.9(11) yes . 2_675
C12 C13 C14 117.5(14) yes . .
C12 C14 C13 121.2(13) yes 2_675 .
C16 C15 C28 119(6) yes . .
C16 C15 C29 46(4) yes . .
C28 C15 C29 74(5) yes . .
C15 C16 C17 121(5) yes . .
C15 C16 C29 54(5) yes . .
C17 C16 C29 68(5) yes . .
C16 C17 C18 120(5) yes . .
C16 C17 C29 41(3) yes . .
C18 C17 C29 80(4) yes . .
C17 C18 C19 134(5) yes . .
C17 C18 C29 57(4) yes . .
C17 C18 C30 171(4) yes . .
C19 C18 C29 77(4) yes . .
C19 C18 C30 54(4) yes . .
C29 C18 C30 131(3) yes . .
C18 C19 C20 143(6) yes . .
C18 C19 C28 106(4) yes . .
C18 C19 C29 62(3) yes . .
C18 C19 C30 65(4) yes . .
C18 C19 C36 147(5) yes . .
C20 C19 C28 111(4) yes . .
C20 C19 C29 153(5) yes . .
C20 C19 C30 78(5) yes . .
C20 C19 C36 69(3) yes . .
C28 C19 C29 44(2) yes . .
C28 C19 C30 169(4) yes . .
C28 C19 C36 42(2) yes . .
C29 C19 C30 126(4) yes . .
C29 C19 C36 85(4) yes . .
C30 C19 C36 146(5) yes . .
C19 C20 C21 151(5) yes . .
C19 C20 C30 50(4) yes . .
C19 C20 C31 163(5) yes . .
C19 C20 C36 71(4) yes . .
C21 C20 C30 158(4) yes . .
C21 C20 C31 46(3) yes . .
C21 C20 C36 80(3) yes . .
C30 C20 C31 113(4) yes . .
C30 C20 C36 121(3) yes . .
C31 C20 C36 126(3) yes . .
C20 C21 C22 139(6) yes . .
C20 C21 C26 100(4) yes . .
C20 C21 C31 57(3) yes . .
C20 C21 C35 141(5) yes . .
C22 C21 C26 121(4) yes . .
C22 C21 C31 82(5) yes . .
C22 C21 C35 80(4) yes . .
C26 C21 C31 157(5) yes . .
C26 C21 C35 41(3) yes . .
C31 C21 C35 161(6) yes . .
C21 C22 C23 146(5) yes . .
C21 C22 C31 48(4) yes . .
C21 C22 C32 172(5) yes . .
C21 C22 C35 64(4) yes . .
C23 C22 C31 165(5) yes . .
C23 C22 C32 27(4) yes . .
C23 C22 C35 83(4) yes . .
C31 C22 C32 139(5) yes . .
C31 C22 C35 112(3) yes . .
C32 C22 C35 109(4) yes . .
C22 C23 C24 95(4) yes . .
C22 C23 C32 56(7) yes . .
C22 C23 C33 154(9) yes . .
C22 C23 C34 124(5) yes . .
C24 C23 C32 150(9) yes . .
C24 C23 C33 60(6) yes . .
C24 C23 C34 29(2) yes . .
C32 C23 C33 146(11) yes . .
C32 C23 C34 171(6) yes . .
C33 C23 C34 31(5) yes . .
C23 C24 C25 112(4) yes . .
C23 C24 C33 24(2) yes . .
C23 C24 C34 59(4) yes . .
C23 C24 C35 79(4) yes . .
C25 C24 C33 136(4) yes . .
C25 C24 C34 171(6) yes . .
C25 C24 C35 33(4) yes . .
C33 C24 C34 35(4) yes . .
C33 C24 C35 103(4) yes . .
C34 C24 C35 137(5) yes . .
C24 C25 C26 140(6) yes . .
C24 C25 C35 87(8) yes . .
C26 C25 C35 53(5) yes . .
C21 C26 C25 105(4) yes . .
C21 C26 C27 124(3) yes . .
C21 C26 C35 76(4) yes . .
C21 C26 C36 84(3) yes . .
C25 C26 C27 131(4) yes . .
C25 C26 C35 29(4) yes . .
C25 C26 C36 169(4) yes . .
C27 C26 C35 160(5) yes . .
C27 C26 C36 40(3) yes . .
C35 C26 C36 159(5) yes . .
C26 C27 C28 129(4) yes . .
C26 C27 C36 75(5) yes . .
C28 C27 C36 54(4) yes . .
C15 C28 C19 119(4) yes . .
C15 C28 C27 136(4) yes . .
C15 C28 C29 51(4) yes . .
C15 C28 C36 174(4) yes . .
C19 C28 C27 105(3) yes . .
C19 C28 C29 69(3) yes . .
C19 C28 C36 66(3) yes . .
C27 C28 C29 170(3) yes . .
C27 C28 C36 39(3) yes . .
C29 C28 C36 133(4) yes . .
C15 C29 C16 80(6) yes . .
C15 C29 C17 150(5) yes . .
C15 C29 C18 159(4) yes . .
C15 C29 C19 121(4) yes . .
C15 C29 C28 55(4) yes . .
C16 C29 C17 71(5) yes . .
C16 C29 C18 113(5) yes . .
C16 C29 C19 151(6) yes . .
C16 C29 C28 134(6) yes . .
C17 C29 C18 43(3) yes . .
C17 C29 C19 83(4) yes . .
C17 C29 C28 150(5) yes . .
C18 C29 C19 40(2) yes . .
C18 C29 C28 108(4) yes . .
C19 C29 C28 67(3) yes . .
C18 C30 C19 61(4) yes . .
C18 C30 C20 113(5) yes . .
C19 C30 C20 52(3) yes . .
C20 C31 C21 77(5) yes . .
C20 C31 C22 127(5) yes . .
C21 C31 C22 50(4) yes . .
C22 C32 C23 97(10) yes . .
C22 C32 C33 115(6) yes . .
C23 C32 C33 20(6) yes . .
C23 C33 C24 96(7) yes . .
C23 C33 C32 15(6) yes . .
C23 C33 C34 126(8) yes . .
C24 C33 C32 110(4) yes . .
C24 C33 C34 31(3) yes . .
C32 C33 C34 140(6) yes . .
C23 C34 C24 92(4) yes . .
C23 C34 C33 23(3) yes . .
C24 C34 C33 114(5) yes . .
C21 C35 C22 37(2) yes . .
C21 C35 C24 140(5) yes . .
C21 C35 C25 160(8) yes . .
C21 C35 C26 63(3) yes . .
C22 C35 C24 103(4) yes . .
C22 C35 C25 162(7) yes . .
C22 C35 C26 100(4) yes . .
C24 C35 C25 60(6) yes . .
C24 C35 C26 157(6) yes . .
C25 C35 C26 98(8) yes . .
C19 C36 C20 40(2) yes . .
C19 C36 C26 136(5) yes . .
C19 C36 C27 159(5) yes . .
C19 C36 C28 72(3) yes . .
C20 C36 C26 96(3) yes . .
C20 C36 C27 160(5) yes . .
C20 C36 C28 112(4) yes . .
C26 C36 C27 65(4) yes . .
C26 C36 C28 152(5) yes . .
C27 C36 C28 87(5) yes . .
C38 C37 C50 121(3) yes . .
C37 C38 C39 119(3) yes . .
C38 C39 C40 123(3) yes . .
C39 C40 C41 115(3) yes . .
C40 C41 C42 119(3) yes . .
C40 C41 C50 124(2) yes . .
C42 C41 C50 117(3) yes . .
C41 C42 C43 119(3) yes . .
C42 C43 C44 122(3) yes . .
C42 C43 C48 118(2) yes . .
C44 C43 C48 119(3) yes . .
C43 C44 C45 122(3) yes . .
C44 C45 C46 119(3) yes . .
C45 C46 C47 120(3) yes . .
C46 C47 C48 123(3) yes . .
C43 C48 C47 116(2) yes . .
C43 C48 C49 125(3) yes . .
C47 C48 C49 119(3) yes . .
C48 C49 C50 119(3) yes . .
C37 C50 C41 117(3) yes . .
C37 C50 C49 123(3) yes . .
C41 C50 C49 120(2) yes . .
C12 C13 H13 121.248 no . .
C14 C13 H13 121.253 no . .
C12 C14 H14 119.402 no 2_675 .
C13 C14 H14 119.403 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
Ru1 Ru1 2.333(2) yes 2_676
Ru1 O1 2.101(7) yes .
Ru1 O2 2.119(7) yes 2_676
Ru1 O3 2.118(7) yes .
Ru1 O4 2.094(6) yes 2_676
Ru1 N1 2.316(12) yes .
Ru2 Ru2 2.335(2) yes 2_665
Ru2 O5 2.099(7) yes .
Ru2 O6 2.108(7) yes 2_665
Ru2 O7 2.113(7) yes .
Ru2 O8 2.117(7) yes 2_665
Ru2 N2 2.322(12) yes .
F1 C2 1.334(19) yes .
F2 C2 1.324(14) yes .
F3 C2 1.302(14) yes .
F4 C4 1.303(15) yes .
F5 C4 1.385(18) yes .
F6 C4 1.295(17) yes .
F7 C6 1.32(2) yes .
F8 C6 1.308(15) yes .
F9 C6 1.349(17) yes .
F10 C8 1.369(16) yes .
F11 C8 1.332(15) yes .
F12 C8 1.341(12) yes .
O1 C1 1.285(13) yes .
O2 C1 1.253(14) yes .
O3 C3 1.294(14) yes .
O4 C3 1.263(14) yes .
O5 C5 1.296(14) yes .
O6 C5 1.286(16) yes .
O7 C7 1.273(14) yes .
O8 C7 1.268(15) yes .
N1 C9 1.148(18) yes .
N2 C11 1.143(19) yes .
C1 C2 1.575(15) yes .
C3 C4 1.574(15) yes .
C5 C6 1.530(15) yes .
C7 C8 1.575(16) yes .
C9 C10 1.51(2) yes .
C10 C11 1.51(2) yes .
C10 C12 1.371(17) yes .
C12 C13 1.45(2) yes .
C12 C14 1.47(2) yes 2_675
C13 C14 1.422(17) yes .
C15 C16 1.37(7) yes .
C15 C28 1.17(6) yes .
C15 C29 1.12(9) yes .
C16 C17 1.45(9) yes .
C16 C29 1.00(7) yes .
C17 C18 1.16(6) yes .
C17 C29 1.42(8) yes .
C18 C19 1.23(6) yes .
C18 C29 1.68(7) yes .
C18 C30 1.27(6) yes .
C19 C20 1.18(6) yes .
C19 C28 1.83(8) yes .
C19 C29 1.85(8) yes .
C19 C30 1.14(9) yes .
C19 C36 1.76(8) yes .
C20 C21 1.53(5) yes .
C20 C30 1.47(5) yes .
C20 C31 1.33(6) yes .
C20 C36 1.73(7) yes .
C21 C22 1.17(6) yes .
C21 C26 1.62(7) yes .
C21 C31 1.13(8) yes .
C21 C35 1.76(8) yes .
C22 C23 1.38(6) yes .
C22 C31 1.50(5) yes .
C22 C32 1.15(6) yes .
C22 C35 1.93(7) yes .
C23 C24 2.06(8) yes .
C23 C32 0.63(9) yes .
C23 C33 0.84(7) yes .
C23 C34 1.76(9) yes .
C24 C25 1.14(6) yes .
C24 C33 1.79(7) yes .
C24 C34 1.01(6) yes .
C24 C35 1.32(5) yes .
C25 C26 1.49(5) yes .
C25 C35 0.73(9) yes .
C26 C27 1.42(6) yes .
C26 C35 1.20(6) yes .
C26 C36 1.51(5) yes .
C27 C28 1.59(5) yes .
C27 C36 1.01(8) yes .
C28 C29 1.38(5) yes .
C28 C36 1.28(6) yes .
C32 C33 1.40(8) yes .
C33 C34 1.12(9) yes .
C37 C38 1.46(4) yes .
C37 C50 1.39(4) yes .
C38 C39 1.46(5) yes .
C39 C40 1.41(4) yes .
C40 C41 1.46(4) yes .
C41 C42 1.48(4) yes .
C41 C50 1.52(5) yes .
C42 C43 1.39(4) yes .
C43 C44 1.48(4) yes .
C43 C48 1.51(5) yes .
C44 C45 1.45(4) yes .
C45 C46 1.39(5) yes .
C46 C47 1.49(4) yes .
C47 C48 1.43(4) yes .
C48 C49 1.31(4) yes .
C49 C50 1.45(4) yes .
C13 H13 0.950 no .
C14 H14 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
F1 O1 2.685(13) no .
F1 O2 3.503(15) no .
F2 O1 3.450(11) no .
F2 O2 2.720(11) no .
F3 O1 3.172(10) no .
F3 O2 2.946(11) no .
F4 O3 3.108(11) no .
F4 O4 3.011(11) no .
F5 F11 3.317(11) no 2_675
F5 F12 3.406(12) no 2_675
F5 O3 3.511(11) no .
F5 O4 2.722(9) no .
F6 F10 3.561(11) no 2_675
F6 F12 3.101(12) no 2_675
F6 O3 2.700(10) no .
F6 O4 3.477(12) no .
F7 O5 2.628(11) no .
F7 O6 3.538(15) no .
F8 O5 3.260(11) no .
F8 O6 2.909(11) no .
F9 O5 3.366(11) no .
F9 O6 2.821(10) no .
F10 O3 3.485(10) no 2_675
F10 O7 2.689(9) no .
F10 O8 3.544(11) no .
F10 C13 3.462(16) no .
F10 C14 3.378(16) no .
F11 O4 3.366(10) no 2_675
F11 O7 3.474(10) no .
F11 O8 2.753(10) no .
F11 C3 3.223(13) no 2_675
F12 O7 3.129(10) no .
F12 O8 2.969(11) no .
O1 C3 3.490(12) no .
O2 C3 3.525(11) no .
O3 C1 3.506(11) no .
O4 C1 3.481(11) no .
O5 C7 3.552(12) no .
O6 C7 3.515(12) no .
O7 C5 3.540(12) no .
O7 C11 3.566(16) no .
O8 C5 3.567(12) no .
N1 C11 3.558(19) no .
N1 C12 3.576(17) no .
N2 C9 3.551(19) no .
N2 C12 3.556(18) no .
N2 C13 3.595(17) no .
C9 C14 2.934(17) no 2_675
C11 C13 2.898(17) no .
C12 C12 2.857(18) no 2_675
C13 C13 2.96(2) no 2_675
C14 C14 2.86(2) no 2_675
C15 C20 3.53(7) no .
C16 C30 3.46(8) no .
C16 C36 3.37(7) no .
C17 C20 3.36(6) no .
C17 C36 3.52(7) no .
C18 C31 3.45(5) no .
C21 C28 3.32(7) no .
C21 C33 3.12(7) no .
C21 C34 3.44(7) no .
C22 C36 3.25(6) no .
C23 C26 3.21(7) no .
C25 C31 3.56(8) no .
C25 C32 3.13(10) no .
C26 C32 3.38(8) no .
C26 C33 3.59(6) no .
C26 C34 3.37(6) no .
C27 C31 3.53(8) no .
C37 C40 2.96(5) no .
C38 C41 2.84(4) no .
C39 C50 2.91(4) no .
C41 C48 2.84(4) no .
C42 C49 2.92(5) no .
C43 C46 2.91(4) no .
C43 C50 2.87(4) no .
C44 C47 2.85(5) no .
C45 C48 2.97(4) no .
F1 F7 3.397(16) no 2_666
F1 F9 3.306(15) no 2_666
F1 F11 3.483(16) no 1_556
F1 O5 3.583(12) no 2_666
F1 C5 3.594(14) no 2_666
F1 C44 3.43(3) no 2_666
F2 F9 3.180(11) no 2_666
F2 F10 3.085(11) no 1_556
F2 F11 3.307(11) no 1_556
F2 O6 3.468(11) no 2_666
F2 O7 3.214(9) no 1_556
F2 C5 3.476(15) no 2_666
F2 C7 3.138(12) no 1_556
F2 C8 3.324(13) no 1_556
F3 F6 2.954(12) no 2_576
F3 F9 2.913(12) no 2_666
F3 C30 3.47(6) no 2_676
F4 F4 3.494(15) no 2_576
F5 C38 3.58(3) no 2_576
F5 C46 3.60(4) no 2_676
F5 C47 3.55(3) no 2_676
F6 F3 2.954(12) no 2_576
F6 F9 3.429(13) no 1_465
F7 F1 3.397(16) no 2_666
F7 F12 2.911(10) no 2_765
F7 C44 3.57(3) no .
F8 F8 2.890(13) no 2_765
F8 F12 3.251(11) no 2_765
F8 C27 3.58(5) no 2_765
F9 F1 3.306(15) no 2_666
F9 F2 3.180(11) no 2_666
F9 F3 2.913(12) no 2_666
F9 F6 3.429(13) no 1_645
F9 F12 3.439(12) no 2_765
F9 C2 3.357(15) no 2_666
F9 C27 3.50(4) no 2_765
F10 F2 3.085(11) no 1_554
F10 O2 3.314(9) no 1_554
F10 C25 3.58(6) no .
F10 C27 3.46(5) no .
F11 F1 3.483(16) no 1_554
F11 F2 3.307(11) no 1_554
F11 O1 3.309(9) no 1_554
F11 O2 3.525(10) no 1_554
F11 C1 3.120(11) no 1_554
F11 C2 3.489(14) no 1_554
F12 F7 2.911(10) no 2_765
F12 F8 3.251(11) no 2_765
F12 F9 3.439(12) no 2_765
F12 C6 3.425(14) no 2_765
O1 F11 3.309(9) no 1_556
O1 C49 3.46(3) no .
O2 F10 3.314(9) no 1_556
O2 F11 3.525(10) no 1_556
O2 C30 3.46(5) no 2_676
O5 F1 3.583(12) no 2_666
O6 F2 3.468(11) no 2_666
O7 F2 3.214(9) no 1_554
O8 C40 3.39(3) no 2_665
O8 C42 3.26(3) no 2_665
N1 C17 3.38(4) no .
N1 C18 3.505(19) no .
N1 C48 3.49(3) no .
N1 C49 3.03(3) no .
N1 C50 3.55(3) no .
N2 C15 3.49(4) no .
N2 C40 3.58(3) no .
N2 C41 3.26(3) no .
N2 C42 3.02(3) no .
N2 C43 3.35(3) no .
C1 F11 3.120(11) no 1_556
C2 F9 3.357(15) no 2_666
C2 F11 3.489(14) no 1_556
C5 F1 3.594(14) no 2_666
C5 F2 3.476(15) no 2_666
C6 F12 3.425(14) no 2_765
C7 F2 3.138(12) no 1_554
C8 F2 3.324(13) no 1_554
C9 C17 3.28(3) no .
C9 C18 3.339(19) no .
C9 C24 3.421(19) no 2_675
C9 C29 3.52(4) no .
C9 C33 3.58(4) no 2_675
C9 C34 3.34(3) no 2_675
C9 C49 3.43(3) no .
C10 C18 3.56(2) no .
C10 C19 3.57(4) no .
C10 C23 3.45(4) no 2_675
C10 C24 3.60(2) no 2_675
C10 C28 3.55(2) no .
C10 C29 3.23(3) no .
C10 C32 3.52(4) no 2_675
C10 C33 3.40(3) no 2_675
C10 C34 3.58(4) no 2_675
C11 C15 3.42(3) no .
C11 C16 3.54(4) no .
C11 C23 3.38(4) no 2_675
C11 C29 3.36(4) no .
C11 C32 3.30(4) no 2_675
C11 C33 3.35(3) no 2_675
C11 C41 3.51(3) no .
C11 C42 3.56(3) no .
C12 C19 3.55(4) no .
C12 C21 3.47(3) no 2_675
C12 C22 3.47(2) no 2_675
C12 C35 3.51(4) no 2_675
C12 C36 3.46(3) no .
C13 C21 3.48(3) no 2_675
C13 C22 3.529(19) no 2_675
C13 C26 3.60(2) no .
C13 C27 3.42(3) no .
C13 C31 3.47(3) no 2_675
C13 C36 3.39(3) no .
C14 C20 3.376(18) no 2_675
C14 C25 3.56(4) no .
C14 C26 3.464(18) no .
C14 C30 3.54(3) no 2_675
C14 C31 3.57(3) no 2_675
C14 C35 3.57(4) no .
C15 N2 3.49(4) no .
C15 C11 3.42(3) no .
C16 C11 3.54(4) no .
C16 C39 3.37(4) no 1_655
C16 C43 3.28(5) no .
C16 C44 2.91(6) no .
C16 C45 2.61(5) no .
C16 C46 2.95(5) no .
C16 C47 3.36(5) no .
C16 C48 3.51(5) no .
C17 N1 3.38(4) no .
C17 C9 3.28(3) no .
C17 C38 3.44(4) no 1_655
C17 C39 3.56(4) no 1_655
C17 C45 3.34(6) no .
C17 C46 3.03(6) no .
C17 C47 3.10(5) no .
C17 C48 3.52(5) no .
C18 N1 3.505(19) no .
C18 C9 3.339(19) no .
C18 C10 3.56(2) no .
C19 C10 3.57(4) no .
C19 C12 3.55(4) no .
C19 C23 3.53(5) no 2_775
C19 C33 3.52(4) no 2_775
C20 C14 3.376(18) no 2_675
C20 C23 3.46(4) no 2_775
C21 C12 3.47(3) no 2_675
C21 C13 3.48(3) no 2_675
C21 C21 3.47(4) no 2_775
C21 C22 3.46(3) no 2_775
C22 C12 3.47(2) no 2_675
C22 C13 3.529(19) no 2_675
C22 C21 3.46(3) no 2_775
C23 C10 3.45(4) no 2_675
C23 C11 3.38(4) no 2_675
C23 C19 3.53(5) no 2_775
C23 C20 3.46(4) no 2_775
C24 C9 3.421(19) no 2_675
C24 C10 3.60(2) no 2_675
C25 F10 3.58(6) no .
C25 C14 3.56(4) no .
C26 C13 3.60(2) no .
C26 C14 3.464(18) no .
C26 C31 3.58(4) no 2_775
C27 F8 3.58(5) no 2_765
C27 F9 3.50(4) no 2_765
C27 F10 3.46(5) no .
C27 C13 3.42(3) no .
C28 C10 3.55(2) no .
C29 C9 3.52(4) no .
C29 C10 3.23(3) no .
C29 C11 3.36(4) no .
C30 F3 3.47(6) no 2_676
C30 O2 3.46(5) no 2_676
C30 C14 3.54(3) no 2_675
C30 C34 3.57(4) no 2_775
C31 C13 3.47(3) no 2_675
C31 C14 3.57(3) no 2_675
C31 C26 3.58(4) no 2_775
C31 C35 3.37(4) no 2_775
C32 C10 3.52(4) no 2_675
C32 C11 3.30(4) no 2_675
C32 C36 3.59(5) no 2_775
C33 C9 3.58(4) no 2_675
C33 C10 3.40(3) no 2_675
C33 C11 3.35(3) no 2_675
C33 C19 3.52(4) no 2_775
C33 C37 3.55(6) no 2_675
C33 C38 3.20(5) no 2_675
C33 C39 3.20(6) no 2_675
C33 C40 3.58(6) no 2_675
C34 C9 3.34(3) no 2_675
C34 C10 3.58(4) no 2_675
C34 C30 3.57(4) no 2_775
C34 C37 3.27(5) no 2_675
C34 C38 3.15(6) no 2_675
C35 C12 3.51(4) no 2_675
C35 C14 3.57(4) no .
C35 C31 3.37(4) no 2_775
C36 C12 3.46(3) no .
C36 C13 3.39(3) no .
C36 C32 3.59(5) no 2_775
C37 C33 3.55(6) no 2_675
C37 C34 3.27(5) no 2_675
C37 C44 3.58(4) no 2_666
C38 F5 3.58(3) no 2_576
C38 C17 3.44(4) no 1_455
C38 C33 3.20(5) no 2_675
C38 C34 3.15(6) no 2_675
C39 C16 3.37(4) no 1_455
C39 C17 3.56(4) no 1_455
C39 C33 3.20(6) no 2_675
C39 C45 3.54(4) no 1_455
C40 O8 3.39(3) no 2_665
C40 N2 3.58(3) no .
C40 C33 3.58(6) no 2_675
C41 N2 3.26(3) no .
C41 C11 3.51(3) no .
C41 C47 3.35(4) no 2_666
C41 C48 3.58(4) no 2_666
C42 O8 3.26(3) no 2_665
C42 N2 3.02(3) no .
C42 C11 3.56(3) no .
C42 C47 3.50(4) no 2_666
C42 C48 3.40(4) no 2_666
C42 C49 3.34(4) no 2_666
C43 N2 3.35(3) no .
C43 C16 3.28(5) no .
C43 C49 3.42(4) no 2_666
C43 C50 3.53(4) no 2_666
C44 F1 3.43(3) no 2_666
C44 F7 3.57(3) no .
C44 C16 2.91(6) no .
C44 C37 3.58(4) no 2_666
C44 C50 3.51(4) no 2_666
C45 C16 2.61(5) no .
C45 C17 3.34(6) no .
C45 C39 3.54(4) no 1_655
C46 F5 3.60(4) no 2_676
C46 C16 2.95(5) no .
C46 C17 3.03(6) no .
C47 F5 3.55(3) no 2_676
C47 C16 3.36(5) no .
C47 C17 3.10(5) no .
C47 C41 3.35(4) no 2_666
C47 C42 3.50(4) no 2_666
C48 N1 3.49(3) no .
C48 C16 3.51(5) no .
C48 C17 3.52(5) no .
C48 C41 3.58(4) no 2_666
C48 C42 3.40(4) no 2_666
C49 O1 3.46(3) no .
C49 N1 3.03(3) no .
C49 C9 3.43(3) no .
C49 C42 3.34(4) no 2_666
C49 C43 3.42(4) no 2_666
C50 N1 3.55(3) no .
C50 C43 3.53(4) no 2_666
C50 C44 3.51(4) no 2_666
F10 H13 2.9612 no .
F10 H14 2.8206 no .
O7 H13 2.7093 no .
N1 H14 3.0283 no 2_675
N2 H13 2.9924 no .
C9 H14 2.5866 no 2_675
C10 H13 2.6353 no .
C10 H14 2.6404 no 2_675
C11 H13 2.5683 no .
C12 H13 3.3811 no 2_675
C12 H14 3.3145 no .
C13 H14 3.3846 no 2_675
C14 H13 3.3992 no 2_675
H13 H14 2.3836 no .
F2 H13 3.3198 no 1_556
F2 H14 3.3906 no 1_556
O2 H14 2.9607 no 1_556
C20 H14 3.4834 no 2_675
C25 H14 3.5137 no .
C27 H13 3.3722 no .
C30 H14 3.2644 no 2_675
C36 H13 3.5517 no .
H13 F2 3.3198 no 1_554
H13 C27 3.3722 no .
H13 C36 3.5517 no .
H14 F2 3.3906 no 1_554
H14 O2 2.9607 no 1_554
H14 C20 3.4834 no 2_675
H14 C25 3.5137 no .
H14 C30 3.2644 no 2_675
