#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:53:09 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260686 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/72/7127295.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_7127295
loop_
_publ_author_name
'Hirahara, Masanari'
'Goto, Hiroki'
'Yagi, Masayuki'
'Umemura, Yasushi'
_publ_section_title
;
 A multi-stimuli responsive ruthenium complex for catalytic water
 oxidation.
;
_journal_issue                   84
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12825
_journal_page_last               12828
_journal_paper_doi               10.1039/d0cc04940a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C33 H31 N5 O3 Ru, 2(C F3 O3 S), 2(H2 O)'
_chemical_formula_sum            'C35 H35 F6 N5 O11 Ru S2'
_chemical_formula_weight         980.88
_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_Int_Tables_number      2
_audit_creation_date             2020-04-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-04 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                94.6542(9)
_cell_angle_beta                 108.3216(8)
_cell_angle_gamma                99.0418(9)
_cell_formula_units_Z            2
_cell_length_a                   11.5955(2)
_cell_length_b                   13.3944(2)
_cell_length_c                   13.4286(2)
_cell_measurement_reflns_used    747
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.61
_cell_volume                     1936.28(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            59394
_diffrn_reflns_theta_full        27.6305
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0693 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.9438.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.6823
_exptl_crystal_description       block
_exptl_crystal_F_000             994.6544
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.097
_refine_diff_density_max         0.8820
_refine_diff_density_min         -1.0069
_refine_diff_density_rms         0.1499
_refine_ls_d_res_high            0.7663
_refine_ls_d_res_low             10.8006
_refine_ls_goodness_of_fit_ref   1.0508
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    97
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0508
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.0386
_refine_ls_shift/su_mean         0.0012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0240P)²+2.0306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0840
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                6854
_reflns_number_total             9001
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0cc04940a2.cif
_cod_data_source_block           distal
_cod_depositor_comments
'Adding full bibliography for 7127294--7127295.cif.'
_cod_database_code               7127295
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C32A, C32B}
3. Uiso/Uaniso restraints and constraints
Uanis(N1A) = Uanis(N2A) = Uanis(N3A) = Uanis(C1A) = Uanis(C2A) = Uanis(C3A) =
Uanis(C4A) = Uanis(C5A) = Uanis(C6A) = Uanis(C7A) = Uanis(C8A) = Uanis(C9A) =
Uanis(C10A) = Uanis(C11A) = Uanis(C12A) = Uanis(C13A) = Uanis(C14A) =
Uanis(C15A)
Uanis(N1B) = Uanis(N2B) = Uanis(N3B) = Uanis(C1B) = Uanis(C2B) = Uanis(C3B) =
Uanis(C4B) = Uanis(C5B) = Uanis(C6B) = Uanis(C7B) = Uanis(C8B) = Uanis(C9B) =
Uanis(C10B) = Uanis(C11B) = Uanis(C12B) = Uanis(C13B) = Uanis(C14B) =
Uanis(C15B)
Uanis(C16A) = Uanis(C17A) = Uanis(O2A)
Uanis(C16B) = Uanis(C17B) = Uanis(O2B)
Uanis(F4A) = Uanis(F5A) = Uanis(F6A) = Uanis(F4B) = Uanis(F5B) = Uanis(F6B)
Uanis(O11A) = Uanis(O11B)
Uanis(S2A) = Uanis(S2B)
Uanis(C32A) = Uanis(C32B)
Uanis(C33A) = Uanis(C33B)
4. Others
 Sof(N1B)=Sof(N2B)=Sof(N3B)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=
 Sof(H3B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(C6B)=Sof(C7B)=Sof(H7B)=Sof(C8B)=
 Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(C11B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(H13B)=
 Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16c)=Sof(H16d)=
 Sof(C17B)=Sof(H17d)=Sof(H17e)=Sof(H17f)=Sof(O2B)=Sof(S2B)=Sof(F4B)=Sof(F5B)=
 Sof(F6B)=Sof(O8B)=Sof(O9B)=Sof(O11B)=Sof(C33B)=Sof(H33a)=Sof(H33b)=Sof(H33c)=
 Sof(C35B)=Sof(Ru1B)=Sof(C32B)=Sof(H32c)=Sof(H32d)=1-FVAR(1)
 Sof(Ru1A)=Sof(N1A)=Sof(N2A)=Sof(N3A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=
 Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(H7A)=
 Sof(C8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=
 Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16a)=
 Sof(H16b)=Sof(C17A)=Sof(H17a)=Sof(H17b)=Sof(H17c)=Sof(O2A)=Sof(S2A)=Sof(F4A)=
 Sof(F5A)=Sof(F6A)=Sof(O8A)=Sof(O9A)=Sof(O11A)=Sof(C32A)=Sof(H32a)=Sof(H32b)=
 Sof(C33A)=Sof(H33d)=Sof(H33e)=Sof(H33f)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C16A(H16a,H16b), C16B(H16c,H16d), C32A(H32a,H32b), C32B(H32c,H32d)
5.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C7A(H7A), C9A(H9A), C12A(H12A),
 C13A(H13A), C14A(H14A), C15A(H15A), C1B(H1B), C2B(H2B), C3B(H3B), C4B(H4B),
 C7B(H7B), C9B(H9B), C12B(H12B), C13B(H13B), C14B(H14B), C15B(H15B), C30(H30),
 C25(H25), C24(H24), C29(H29), C21(H21), C20(H20), C19(H19), C27(H27), C28(H28)
5.c Idealised Me refined as rotating group:
 C17A(H17a,H17b,H17c), C17B(H17d,H17e,H17f), C33B(H33a,H33b,H33c), C33A(H33d,
 H33e,H33f)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_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_refinement_flags_posn
_atom_site_disorder_group
Ru1A Ru 0.77858(15) 0.68770(11) 0.73232(12) 0.0121(2) Uani 0.515(4) . 1
N1A N 0.9094(8) 0.7646(5) 0.6718(7) 0.0162(4) Uani 0.515(4) . 1
N2A N 0.7685(5) 0.5872(5) 0.6133(5) 0.0162(4) Uani 0.515(4) . 1
N3A N 0.6416(5) 0.5763(5) 0.7415(4) 0.0162(4) Uani 0.515(4) . 1
C1A C 0.9740(9) 0.8601(5) 0.7038(7) 0.0162(4) Uani 0.515(4) . 1
H1A H 0.9656(9) 0.8979(5) 0.7615(7) 0.0194(5) Uiso 0.515(4) R 1
C2A C 1.0537(6) 0.9051(4) 0.6536(5) 0.0162(4) Uani 0.515(4) . 1
H2A H 1.0966(6) 0.9721(4) 0.6764(5) 0.0194(5) Uiso 0.515(4) R 1
C3A C 1.0672(6) 0.8480(5) 0.5696(5) 0.0162(4) Uani 0.515(4) . 1
H3A H 1.1205(6) 0.8756(5) 0.5353(5) 0.0194(5) Uiso 0.515(4) R 1
C4A C 1.0010(6) 0.7495(4) 0.5365(5) 0.0162(4) Uani 0.515(4) . 1
H4A H 1.0103(6) 0.7105(4) 0.4800(5) 0.0194(5) Uiso 0.515(4) R 1
C5A C 0.9214(6) 0.7080(4) 0.5863(5) 0.0162(4) Uani 0.515(4) . 1
C6A C 0.8380(6) 0.6077(4) 0.5508(5) 0.0162(4) Uani 0.515(4) . 1
C7A C 0.8237(6) 0.5394(4) 0.4612(4) 0.0162(4) Uani 0.515(4) . 1
H7A H 0.8730(6) 0.5525(4) 0.4192(4) 0.0194(5) Uiso 0.515(4) R 1
C8A C 0.7325(6) 0.4505(4) 0.4369(5) 0.0162(4) Uani 0.515(4) . 1
C9A C 0.6560(6) 0.4341(4) 0.4982(4) 0.0162(4) Uani 0.515(4) . 1
H9A H 0.5926(6) 0.3771(4) 0.4796(4) 0.0194(5) Uiso 0.515(4) R 1
C10A C 0.6746(5) 0.5026(4) 0.5864(5) 0.0162(4) Uani 0.515(4) . 1
C11A C 0.6062(6) 0.4955(5) 0.6618(4) 0.0162(4) Uani 0.515(4) . 1
C12A C 0.5125(6) 0.4131(4) 0.6543(5) 0.0162(4) Uani 0.515(4) . 1
H12A H 0.4897(6) 0.3586(4) 0.6001(5) 0.0194(5) Uiso 0.515(4) R 1
C13A C 0.4539(5) 0.4149(4) 0.7304(5) 0.0162(4) Uani 0.515(4) . 1
H13A H 0.3917(5) 0.3607(4) 0.7278(5) 0.0194(5) Uiso 0.515(4) R 1
C14A C 0.4878(5) 0.4966(4) 0.8094(5) 0.0162(4) Uani 0.515(4) . 1
H14A H 0.4477(5) 0.4987(4) 0.8593(5) 0.0194(5) Uiso 0.515(4) R 1
C15A C 0.5822(6) 0.5751(5) 0.8136(4) 0.0162(4) Uani 0.515(4) . 1
H15A H 0.6059(6) 0.6295(5) 0.8681(4) 0.0194(5) Uiso 0.515(4) R 1
C16A C 0.7864(5) 0.3868(5) 0.2868(5) 0.0205(8) Uani 0.515(4) . 1
H16a H 0.8738(5) 0.4009(5) 0.3281(5) 0.0245(10) Uiso 0.515(4) R 1
H16b H 0.7686(5) 0.4421(5) 0.2454(5) 0.0245(10) Uiso 0.515(4) R 1
C17A C 0.7531(11) 0.2885(6) 0.2166(8) 0.0205(8) Uani 0.515(4) . 1
H17a H 0.773(4) 0.2349(7) 0.2584(8) 0.0307(13) Uiso 0.515(4) GR 1
H17b H 0.6660(12) 0.2747(16) 0.178(3) 0.0307(13) Uiso 0.515(4) GR 1
H17c H 0.799(3) 0.2920(12) 0.168(2) 0.0307(13) Uiso 0.515(4) GR 1
O2A O 0.7121(4) 0.3769(3) 0.3556(3) 0.0205(8) Uani 0.515(4) . 1
S2A S 0.537(2) 0.7350(14) 1.0328(16) 0.0258(16) Uani 0.515(4) . 1
F4A F 0.4738(4) 0.8204(4) 1.1835(5) 0.0405(5) Uani 0.515(4) . 1
F5A F 0.4085(5) 0.8619(4) 1.0273(4) 0.0405(5) Uani 0.515(4) . 1
F6A F 0.6066(5) 0.9127(4) 1.1284(5) 0.0405(5) Uani 0.515(4) . 1
O8A O 0.6610(8) 0.7293(6) 1.0976(6) 0.0318(17) Uani 0.515(4) . 1
O9A O 0.5341(9) 0.7744(6) 0.9348(8) 0.0298(17) Uani 0.515(4) . 1
O11A O 0.814(4) 0.819(2) 0.310(4) 0.044(5) Uani 0.515(4) . 1
N1B N 0.9228(8) 0.7805(5) 0.6770(7) 0.0169(5) Uani 0.485(4) . -1
N2B N 0.7916(6) 0.5982(5) 0.6012(5) 0.0169(5) Uani 0.485(4) . -1
N3B N 0.6566(6) 0.5706(5) 0.7208(4) 0.0169(5) Uani 0.485(4) . -1
C1B C 0.9820(10) 0.8767(6) 0.7151(7) 0.0169(5) Uani 0.485(4) . -1
H1B H 0.9675(10) 0.9087(6) 0.7729(7) 0.0203(6) Uiso 0.485(4) R -1
C2B C 1.0630(7) 0.9311(5) 0.6743(5) 0.0169(5) Uani 0.485(4) . -1
H2B H 1.1028(7) 0.9977(5) 0.7040(5) 0.0203(6) Uiso 0.485(4) R -1
C3B C 1.0837(6) 0.8834(5) 0.5869(5) 0.0169(5) Uani 0.485(4) . -1
H3B H 1.1378(6) 0.9183(5) 0.5573(5) 0.0203(6) Uiso 0.485(4) R -1
C4B C 1.0241(6) 0.7849(5) 0.5446(5) 0.0169(5) Uani 0.485(4) . -1
H4B H 1.0377(6) 0.7524(5) 0.4865(5) 0.0203(6) Uiso 0.485(4) R -1
C5B C 0.9427(7) 0.7340(5) 0.5903(6) 0.0169(5) Uani 0.485(4) . -1
C6B C 0.8681(6) 0.6315(5) 0.5473(5) 0.0169(5) Uani 0.485(4) . -1
C7B C 0.8650(6) 0.5702(5) 0.4567(5) 0.0169(5) Uani 0.485(4) . -1
H7B H 0.9170(6) 0.5909(5) 0.4187(5) 0.0203(6) Uiso 0.485(4) R -1
C8B C 0.7810(6) 0.4766(5) 0.4248(4) 0.0169(5) Uani 0.485(4) . -1
C9B C 0.6994(6) 0.4475(5) 0.4779(5) 0.0169(5) Uani 0.485(4) . -1
H9B H 0.6408(6) 0.3872(5) 0.4541(5) 0.0203(6) Uiso 0.485(4) R -1
C10B C 0.7073(6) 0.5113(5) 0.5685(5) 0.0169(5) Uani 0.485(4) . -1
C11B C 0.6306(6) 0.4936(5) 0.6372(5) 0.0169(5) Uani 0.485(4) . -1
C12B C 0.5418(6) 0.4078(4) 0.6222(5) 0.0169(5) Uani 0.485(4) . -1
H12B H 0.5263(6) 0.3563(4) 0.5663(5) 0.0203(6) Uiso 0.485(4) R -1
C13B C 0.4750(6) 0.3991(5) 0.6922(5) 0.0169(5) Uani 0.485(4) . -1
H13B H 0.4146(6) 0.3414(5) 0.6833(5) 0.0203(6) Uiso 0.485(4) R -1
C14B C 0.4990(6) 0.4763(5) 0.7745(5) 0.0169(5) Uani 0.485(4) . -1
H14B H 0.4548(6) 0.4716(5) 0.8215(5) 0.0203(6) Uiso 0.485(4) R -1
C15B C 0.5900(6) 0.5609(5) 0.7858(5) 0.0169(5) Uani 0.485(4) . -1
H15B H 0.6054(6) 0.6133(5) 0.8410(5) 0.0203(6) Uiso 0.485(4) R -1
C16B C 0.7146(6) 0.3202(4) 0.3040(5) 0.0239(9) Uani 0.485(4) . -1
H16c H 0.6271(6) 0.3225(4) 0.2803(5) 0.0287(11) Uiso 0.485(4) R -1
H16d H 0.7318(6) 0.2813(4) 0.3630(5) 0.0287(11) Uiso 0.485(4) R -1
C17B C 0.7484(12) 0.2703(6) 0.2145(9) 0.0239(9) Uani 0.485(4) . -1
H17d H 0.721(4) 0.304(2) 0.1532(14) 0.0359(14) Uiso 0.485(4) GR -1
H17e H 0.8366(12) 0.276(3) 0.2357(16) 0.0359(14) Uiso 0.485(4) GR -1
H17f H 0.709(4) 0.1996(10) 0.198(3) 0.0359(14) Uiso 0.485(4) GR -1
O2B O 0.7869(4) 0.4220(3) 0.3366(4) 0.0239(9) Uani 0.485(4) . -1
S2B S 0.542(2) 0.7193(16) 1.0436(17) 0.0258(16) Uani 0.485(4) . -1
F4B F 0.5193(5) 0.8275(4) 1.2075(5) 0.0405(5) Uani 0.485(4) . -1
F5B F 0.3919(5) 0.8607(4) 1.0630(4) 0.0405(5) Uani 0.485(4) . -1
F6B F 0.5795(6) 0.9295(4) 1.1104(6) 0.0405(5) Uani 0.485(4) . -1
O8B O 0.6468(9) 0.7013(7) 1.1288(6) 0.0306(17) Uani 0.485(4) . -1
O9B O 0.5617(11) 0.7423(7) 0.9488(9) 0.041(2) Uani 0.485(4) . -1
O11B O 0.818(5) 0.792(3) 0.313(4) 0.044(5) Uani 0.485(4) . -1
O3 O 0.62161(17) 0.85410(15) 0.76483(14) 0.0210(4) Uani 1.000000 . .
N4 N 0.7959(2) 0.80072(16) 0.85233(17) 0.0153(5) Uani 1.000000 . .
O1 O 0.64248(19) 0.73553(15) 0.60700(17) 0.0208(5) Uani 1.000000 . .
S1 S 0.81628(7) 0.09447(5) 0.66782(5) 0.01844(15) Uani 1.000000 . .
F1 F 0.59320(16) 0.13656(15) 0.62290(14) 0.0373(5) Uani 1.000000 . .
N5 N 0.9284(2) 0.65601(17) 0.85364(17) 0.0175(5) Uani 1.000000 . .
F2 F 0.72086(18) 0.24129(14) 0.57542(14) 0.0375(5) Uani 1.000000 . .
F3 F 0.73602(17) 0.24837(15) 0.73956(14) 0.0404(5) Uani 1.000000 . .
O5 O 0.8075(2) 0.04955(16) 0.75922(16) 0.0292(5) Uani 1.000000 . .
O4 O 0.93380(19) 0.15945(15) 0.68322(17) 0.0273(5) Uani 1.000000 . .
O6 O 0.7663(2) 0.02813(15) 0.56859(16) 0.0274(5) Uani 1.000000 . .
C22 C 0.8982(2) 0.8083(2) 0.9408(2) 0.0167(6) Uani 1.000000 . .
C23 C 0.9739(3) 0.7311(2) 0.9370(2) 0.0174(6) Uani 1.000000 . .
C26 C 1.1030(3) 0.5748(2) 0.9392(2) 0.0214(6) Uani 1.000000 . .
C30 C 0.9399(3) 0.4866(2) 0.7805(2) 0.0239(7) Uani 1.000000 . .
H30 H 0.8648(3) 0.4834(2) 0.7270(2) 0.0287(8) Uiso 1.000000 R .
C18 C 0.7205(2) 0.8665(2) 0.8545(2) 0.0167(6) Uani 1.000000 . .
C25 C 1.1520(3) 0.6598(2) 1.0185(2) 0.0245(7) Uani 1.000000 . .
H25 H 1.2283(3) 0.6639(2) 1.0707(2) 0.0294(8) Uiso 1.000000 R .
C24 C 1.0875(3) 0.7358(2) 1.0185(2) 0.0224(6) Uani 1.000000 . .
H24 H 1.1181(3) 0.7911(2) 1.0722(2) 0.0269(8) Uiso 1.000000 R .
C31 C 0.9896(3) 0.5743(2) 0.8572(2) 0.0187(6) Uani 1.000000 . .
C29 C 1.0000(3) 0.4062(2) 0.7831(2) 0.0263(7) Uani 1.000000 . .
H29 H 0.9648(3) 0.3493(2) 0.7316(2) 0.0316(8) Uiso 1.000000 R .
O7 O 0.4359(2) 0.64838(17) 1.02703(17) 0.0318(5) Uani 1.000000 . .
C21 C 0.9234(3) 0.8797(2) 1.0290(2) 0.0220(6) Uani 1.000000 . .
H21 H 0.9935(3) 0.8832(2) 1.0878(2) 0.0264(8) Uiso 1.000000 R .
C20 C 0.8432(3) 0.9454(2) 1.0284(2) 0.0215(6) Uani 1.000000 . .
H20 H 0.8587(3) 0.9935(2) 1.0873(2) 0.0258(7) Uiso 1.000000 R .
C34 C 0.7108(3) 0.1846(2) 0.6510(2) 0.0256(7) Uani 1.000000 . .
C19 C 0.7406(3) 0.9400(2) 0.9410(2) 0.0200(6) Uani 1.000000 . .
H19 H 0.6858(3) 0.9841(2) 0.9395(2) 0.0240(7) Uiso 1.000000 R .
C27 C 1.1634(3) 0.4912(2) 0.9386(2) 0.0276(7) Uani 1.000000 . .
H27 H 1.2386(3) 0.4927(2) 0.9913(2) 0.0331(8) Uiso 1.000000 R .
C28 C 1.1136(3) 0.4080(2) 0.8619(2) 0.0283(7) Uani 1.000000 . .
H28 H 1.1544(3) 0.3535(2) 0.8621(2) 0.0340(8) Uiso 1.000000 R .
C32A C 0.5370(3) 0.9253(3) 0.7586(2) 0.0287(7) Uani 0.515(4) . 1
H32a H 0.4834(3) 0.9063(3) 0.7995(2) 0.0345(9) Uiso 0.515(4) R 1
H32b H 0.5836(3) 0.9939(3) 0.7874(2) 0.0345(9) Uiso 0.515(4) R 1
C33B C 0.4338(14) 0.8892(9) 0.6469(15) 0.0252(19) Uani 0.485(4) . -1
H33a H 0.4703(15) 0.897(3) 0.5922(15) 0.038(3) Uiso 0.485(4) GR -1
H33b H 0.397(3) 0.8189(13) 0.6425(19) 0.038(3) Uiso 0.485(4) GR -1
H33c H 0.371(2) 0.930(2) 0.638(2) 0.038(3) Uiso 0.485(4) GR -1
O10 O 0.7060(2) 0.82929(18) 0.46321(19) 0.0281(5) Uani 1.000000 . .
C35A C 0.5064(3) 0.8384(3) 1.1017(3) 0.0328(8) Uani 1.000000 . .
H1c H 0.628(3) 0.785(3) 0.644(3) 0.045(11) Uiso 1.000000 . .
H10a H 0.731(3) 0.890(3) 0.490(3) 0.043(11) Uiso 1.000000 . .
H10b H 0.740(3) 0.822(3) 0.423(3) 0.040(12) Uiso 1.000000 . .
H1d H 0.668(3) 0.763(3) 0.560(3) 0.035(10) Uiso 1.000000 . .
H11a H 0.885(4) 0.812(3) 0.315(3) 0.061(15) Uiso 1.000000 . .
H11b H 0.763(5) 0.782(4) 0.241(4) 0.089(17) Uiso 1.000000 . .
Ru1B Ru 0.79483(16) 0.69208(14) 0.72366(14) 0.0112(3) Uiso 0.485(4) . -1
C33A C 0.4624(12) 0.9218(8) 0.6466(13) 0.0252(19) Uani 0.515(4) . 1
H33d H 0.5163(12) 0.937(3) 0.6061(14) 0.038(3) Uiso 0.515(4) GR 1
H33e H 0.413(3) 0.8547(12) 0.6200(16) 0.038(3) Uiso 0.515(4) GR 1
H33f H 0.409(3) 0.971(2) 0.6408(13) 0.038(3) Uiso 0.515(4) GR 1
C32B C 0.5370(3) 0.9253(3) 0.7586(2) 0.0287(7) Uani 0.485(4) . -1
H32c H 0.5017(3) 0.9214(3) 0.8150(2) 0.0345(9) Uiso 0.485(4) R -1
H32d H 0.5793(3) 0.9949(3) 0.7631(2) 0.0345(9) Uiso 0.485(4) R -1
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2A Ru1A N1A 78.1(2) . . ?
N3A Ru1A N1A 158.5(2) . . ?
N3A Ru1A N2A 80.5(2) . . ?
O1 Ru1A N4 98.85(10) . . ?
N5 Ru1A N4 79.28(10) . . ?
N5 Ru1A O1 172.82(12) . . ?
C1A N1A Ru1A 127.4(6) . . ?
C5A N1A Ru1A 113.3(4) . . ?
C5A N1A C1A 119.2(7) . . ?
C6A N2A Ru1A 121.1(4) . . ?
C10A N2A Ru1A 117.1(4) . . ?
C10A N2A C6A 121.0(5) . . ?
C11A N3A Ru1A 113.8(4) . . ?
C15A N3A Ru1A 127.9(4) . . ?
C15A N3A C11A 118.2(6) . . ?
C2A C1A N1A 122.3(7) . . ?
C3A C2A C1A 118.4(5) . . ?
C4A C3A C2A 119.4(6) . . ?
C5A C4A C3A 120.8(5) . . ?
C4A C5A N1A 119.9(5) . . ?
C6A C5A N1A 115.2(6) . . ?
C6A C5A C4A 124.8(6) . . ?
C5A C6A N2A 112.2(6) . . ?
C7A C6A N2A 121.0(5) . . ?
C7A C6A C5A 126.8(6) . . ?
C8A C7A C6A 117.9(5) . . ?
C9A C8A C7A 120.3(5) . . ?
O2A C8A C7A 124.0(6) . . ?
O2A C8A C9A 115.8(5) . . ?
C10A C9A C8A 119.8(5) . . ?
C9A C10A N2A 119.8(5) . . ?
C11A C10A N2A 113.1(5) . . ?
C11A C10A C9A 127.1(5) . . ?
C10A C11A N3A 115.0(5) . . ?
C12A C11A N3A 121.8(5) . . ?
C12A C11A C10A 123.2(5) . . ?
C13A C12A C11A 118.0(5) . . ?
C14A C13A C12A 120.3(5) . . ?
C15A C14A C13A 119.1(5) . . ?
C14A C15A N3A 122.5(5) . . ?
O2A C16A C17A 106.4(6) . . ?
C16A O2A C8A 120.1(5) . . ?
O9A S2A O8A 112.0(17) . . ?
C35A S2A O7 104.5(14) . . ?
C5B N1B C1B 117.8(8) . . ?
Ru1B N1B C1B 128.9(7) . . ?
Ru1B N1B C5B 113.2(4) . . ?
C10B N2B C6B 123.0(6) . . ?
Ru1B N2B C6B 116.8(5) . . ?
Ru1B N2B C10B 119.8(4) . . ?
C15B N3B C11B 118.2(6) . . ?
Ru1B N3B C11B 113.4(4) . . ?
Ru1B N3B C15B 128.4(4) . . ?
C2B C1B N1B 124.1(7) . . ?
C3B C2B C1B 117.9(6) . . ?
C4B C3B C2B 120.0(6) . . ?
C5B C4B C3B 118.9(6) . . ?
C4B C5B N1B 121.2(5) . . ?
C6B C5B N1B 115.2(6) . . ?
C6B C5B C4B 123.5(6) . . ?
C5B C6B N2B 113.9(6) . . ?
C7B C6B N2B 119.2(6) . . ?
C7B C6B C5B 126.8(6) . . ?
C8B C7B C6B 118.0(6) . . ?
C9B C8B C7B 121.3(5) . . ?
O2B C8B C7B 113.3(6) . . ?
O2B C8B C9B 125.4(6) . . ?
C10B C9B C8B 118.1(6) . . ?
C9B C10B N2B 120.2(6) . . ?
C11B C10B N2B 113.2(5) . . ?
C11B C10B C9B 126.7(6) . . ?
C10B C11B N3B 114.6(5) . . ?
C12B C11B N3B 121.6(6) . . ?
C12B C11B C10B 123.8(5) . . ?
C13B C12B C11B 118.9(5) . . ?
C14B C13B C12B 119.7(6) . . ?
C15B C14B C13B 118.8(6) . . ?
C14B C15B N3B 122.7(5) . . ?
O2B C16B C17B 108.3(6) . . ?
C16B O2B C8B 117.8(5) . . ?
O9B S2B O8B 117.7(19) . . ?
O7 S2B O8B 112.9(12) . . ?
O7 S2B O9B 113.2(16) . . ?
C35A S2B O8B 102.6(13) . . ?
C35A S2B O9B 105.5(11) . . ?
C35A S2B O7 102.8(15) . . ?
C32B O3 C18 117.2(2) . . ?
C18 N4 C22 116.9(2) . . ?
Ru1B N4 C22 112.62(17) . . ?
Ru1B N4 C18 130.13(18) . . ?
O4 S1 O5 114.61(13) . . ?
O6 S1 O5 116.11(13) . . ?
O6 S1 O4 114.32(13) . . ?
C34 S1 O5 104.20(13) . . ?
C34 S1 O4 102.76(13) . . ?
C34 S1 O6 102.36(13) . . ?
C31 N5 C23 117.2(2) . . ?
Ru1B N5 C23 114.04(18) . . ?
Ru1B N5 C31 127.72(18) . . ?
C23 C22 N4 114.8(2) . . ?
C21 C22 N4 122.4(2) . . ?
C21 C22 C23 122.7(2) . . ?
C22 C23 N5 116.7(2) . . ?
C24 C23 N5 122.7(2) . . ?
C24 C23 C22 120.6(2) . . ?
C31 C26 C25 118.5(3) . . ?
C27 C26 C25 121.8(3) . . ?
C27 C26 C31 119.7(3) . . ?
C29 C30 C31 121.3(3) . . ?
N4 C18 O3 113.5(2) . . ?
C19 C18 O3 123.0(2) . . ?
C19 C18 N4 123.5(2) . . ?
C24 C25 C26 119.6(3) . . ?
C25 C24 C23 120.1(3) . . ?
C26 C31 N5 121.5(2) . . ?
C30 C31 N5 121.0(2) . . ?
C30 C31 C26 117.4(2) . . ?
C28 C29 C30 121.2(3) . . ?
C20 C21 C22 119.0(3) . . ?
C19 C20 C21 120.0(3) . . ?
F1 C34 S1 111.6(2) . . ?
F2 C34 S1 110.6(2) . . ?
F2 C34 F1 107.7(2) . . ?
F3 C34 S1 111.5(2) . . ?
F3 C34 F1 108.1(2) . . ?
F3 C34 F2 107.2(3) . . ?
C20 C19 C18 118.2(3) . . ?
C28 C27 C26 121.3(3) . . ?
C27 C28 C29 119.0(3) . . ?
F4A C35A S2A 116.5(7) . . ?
F5A C35A S2A 101.8(7) . . ?
F5A C35A F4A 108.0(3) . . ?
F6A C35A S2A 107.2(8) . . ?
F6A C35A F4A 111.0(4) . . ?
F6A C35A F5A 112.1(4) . . ?
F4B C35A S2B 106.3(7) . . ?
F5B C35A S2B 120.1(7) . . ?
F5B C35A F4B 103.4(4) . . ?
F6B C35A S2B 120.1(8) . . ?
F6B C35A F4B 102.7(4) . . ?
F6B C35A F5B 101.8(4) . . ?
N2B Ru1B N1B 80.9(3) . . ?
N3B Ru1B N1B 159.6(3) . . ?
N3B Ru1B N2B 78.9(2) . . ?
N4 Ru1B N1B 97.5(2) . . ?
N4 Ru1B N2B 177.0(2) . . ?
N4 Ru1B N3B 102.55(15) . . ?
O1 Ru1B N1B 92.5(3) . . ?
O1 Ru1B N2B 82.6(2) . . ?
O1 Ru1B N3B 82.03(19) . . ?
O1 Ru1B N4 95.05(11) . . ?
N5 Ru1B N1B 93.3(3) . . ?
N5 Ru1B N2B 105.2(2) . . ?
N5 Ru1B N3B 94.77(19) . . ?
N5 Ru1B N4 77.29(10) . . ?
N5 Ru1B O1 170.91(12) . . ?
C33B C32B O3 104.1(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1A N1A 2.108(8) . ?
Ru1A N2A 1.966(6) . ?
Ru1A N3A 2.043(6) . ?
Ru1A N4 2.058(3) . ?
Ru1A O1 2.134(2) . ?
Ru1A N5 2.102(3) . ?
N1A C1A 1.339(9) . ?
N1A C5A 1.379(10) . ?
N2A C6A 1.350(8) . ?
N2A C10A 1.378(8) . ?
N3A C11A 1.371(7) . ?
N3A C15A 1.354(7) . ?
C1A C2A 1.398(11) . ?
C2A C3A 1.375(7) . ?
C3A C4A 1.379(7) . ?
C4A C5A 1.377(9) . ?
C5A C6A 1.472(7) . ?
C6A C7A 1.400(8) . ?
C7A C8A 1.401(8) . ?
C8A C9A 1.393(8) . ?
C8A O2A 1.346(6) . ?
C9A C10A 1.375(7) . ?
C10A C11A 1.469(7) . ?
C11A C12A 1.395(8) . ?
C12A C13A 1.395(8) . ?
C13A C14A 1.374(7) . ?
C14A C15A 1.377(8) . ?
C16A C17A 1.477(9) . ?
C16A O2A 1.449(7) . ?
S2A O8A 1.45(2) . ?
S2A O9A 1.45(2) . ?
S2A O7 1.49(2) . ?
S2A C35A 1.74(2) . ?
F4A C35A 1.297(7) . ?
F5A C35A 1.354(6) . ?
F6A C35A 1.336(7) . ?
N1B C1B 1.337(9) . ?
N1B C5B 1.376(11) . ?
N1B Ru1B 2.037(9) . ?
N2B C6B 1.358(8) . ?
N2B C10B 1.339(9) . ?
N2B Ru1B 1.974(6) . ?
N3B C11B 1.385(7) . ?
N3B C15B 1.336(8) . ?
N3B Ru1B 2.086(7) . ?
C1B C2B 1.374(12) . ?
C2B C3B 1.395(8) . ?
C3B C4B 1.373(8) . ?
C4B C5B 1.401(9) . ?
C5B C6B 1.466(8) . ?
C6B C7B 1.399(8) . ?
C7B C8B 1.405(9) . ?
C8B C9B 1.382(9) . ?
C8B O2B 1.367(7) . ?
C9B C10B 1.398(8) . ?
C10B C11B 1.478(8) . ?
C11B C12B 1.372(9) . ?
C12B C13B 1.393(8) . ?
C13B C14B 1.378(8) . ?
C14B C15B 1.384(9) . ?
C16B C17B 1.513(12) . ?
C16B O2B 1.438(7) . ?
S2B O8B 1.45(2) . ?
S2B O9B 1.41(2) . ?
S2B O7 1.37(2) . ?
S2B C35A 1.88(2) . ?
F4B C35A 1.404(7) . ?
F5B C35A 1.355(7) . ?
F6B C35A 1.345(7) . ?
O3 C18 1.354(3) . ?
O3 C32A 1.460(3) . ?
O3 C32B 1.460(3) . ?
N4 C22 1.373(3) . ?
N4 C18 1.341(3) . ?
N4 Ru1B 2.162(3) . ?
O1 Ru1B 2.155(3) . ?
S1 O5 1.435(2) . ?
S1 O4 1.442(2) . ?
S1 O6 1.436(2) . ?
S1 C34 1.827(3) . ?
F1 C34 1.333(3) . ?
N5 C23 1.350(3) . ?
N5 C31 1.391(3) . ?
N5 Ru1B 2.086(3) . ?
F2 C34 1.338(3) . ?
F3 C34 1.330(3) . ?
C22 C23 1.466(4) . ?
C22 C21 1.383(4) . ?
C23 C24 1.412(4) . ?
C26 C25 1.404(4) . ?
C26 C31 1.424(4) . ?
C26 C27 1.412(4) . ?
C30 C31 1.411(4) . ?
C30 C29 1.369(4) . ?
C18 C19 1.394(4) . ?
C25 C24 1.355(4) . ?
C29 C28 1.402(4) . ?
C21 C20 1.375(4) . ?
C20 C19 1.371(4) . ?
C27 C28 1.368(4) . ?
C32A C33A 1.473(17) . ?
C33B C32B 1.577(17) . ?
