#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:14:54 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224450 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/97/7049783.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_7049783
loop_
_publ_author_name
'Oyama, Yousuke'
'Kawano, Reo'
'Tanaka, Yuya'
'Akita, Munetaka'
_publ_section_title
;
 Dinuclear ruthenium acetylide complexes with diethynylated
 anthrahydroquinone and anthraquinone frameworks: a
 multi-stimuli-responsive organometallic switch.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7432
_journal_page_last               7441
_journal_paper_doi               10.1039/c9dt01255a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C122 H104 Cl2 P8 Ru2, 3(C6 H6)'
_chemical_formula_sum            'C140 H122 Cl2 P8 Ru2'
_chemical_formula_weight         2325.18
_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
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2017-12-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-03-20 deposited with the CCDC.    2019-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                100.859(2)
_cell_angle_beta                 90.596(2)
_cell_angle_gamma                103.453(2)
_cell_formula_units_Z            1
_cell_length_a                   13.2691(17)
_cell_length_b                   13.5223(17)
_cell_length_c                   18.225(2)
_cell_measurement_reflns_used    5293
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.28
_cell_volume                     3118.4(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      90(2)
_diffrn_measured_fraction_theta_full 0.9802
_diffrn_measured_fraction_theta_max 0.9802
_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  0.0240
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14717
_diffrn_reflns_theta_full        25.0250
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0562 before and 0.0335 after correction.
The Ratio of minimum to maximum transmission is 0.8672.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.2381
_exptl_crystal_description       plate
_exptl_crystal_F_000             1204.0
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.068
_refine_diff_density_max         1.3801
_refine_diff_density_min         -0.9458
_refine_diff_density_rms         0.1320
_refine_ls_d_res_high            0.8401
_refine_ls_d_res_low             12.8956
_refine_ls_goodness_of_fit_ref   1.0185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    118
_refine_ls_number_parameters     685
_refine_ls_number_reflns         10789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0185
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0768P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1375
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                7356
_reflns_number_total             10998
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9dt01255a2.cif
_cod_data_source_block           3Cl
_cod_depositor_comments
'Adding full bibliography for 7049783--7049784.cif.'
_cod_database_code               7049783
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C26(H26a,H26b), C25(H25a,H25b), C52(H52a,H52b), C51(H51a,H51b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C4(H4), C3(H3), C2(H2), C12(H12), C11(H11), C10(H10), C9(H9),
 C8(H8), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C18(H18), C17(H17),
 C16(H16), C15(H15), C14(H14), C32(H32), C31(H31), C30(H30), C29(H29), C28(H28),
  C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C44(H44), C43(H43),
 C42(H42), C41(H41), C40(H40), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C65(H65), C66(H66), C67(H67), C62(H62), C63(H63), C64(H64), C61(H61),
 C56(H56), C57(H57), C70(H70), C68(H68), C69(H69), C59(H59)
;
_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
Ru01 Ru 0.38105(3) 0.41017(2) 0.760258(17) 0.01790(11) Uani 1.000000 .
P1 P 0.53148(8) 0.40373(7) 0.82613(5) 0.0174(2) Uani 1.000000 .
P2 P 0.30033(8) 0.31491(7) 0.84773(6) 0.0186(2) Uani 1.000000 .
Cl04 Cl 0.39556(9) 0.25537(8) 0.66856(6) 0.0289(3) Uani 1.000000 .
P3 P 0.45901(8) 0.49954(8) 0.66540(6) 0.0204(2) Uani 1.000000 .
P4 P 0.22591(8) 0.40730(8) 0.69147(6) 0.0212(2) Uani 1.000000 .
C1 C 0.6385(3) 0.5190(3) 0.8549(2) 0.0217(9) Uani 1.000000 .
C53 C 0.3827(3) 0.5365(3) 0.8391(2) 0.0190(9) Uani 1.000000 .
C27 C 0.4685(3) 0.6388(3) 0.6673(2) 0.0240(9) Uani 1.000000 .
C54 C 0.3883(3) 0.6108(3) 0.8893(2) 0.0209(9) Uani 1.000000 .
C2 C 0.7239(3) 0.5138(3) 0.8982(2) 0.0265(10) Uani 1.000000 .
C26 C 0.3832(3) 0.3654(3) 0.9344(2) 0.0214(9) Uani 1.000000 .
C40 C 0.1783(3) 0.5863(3) 0.7688(2) 0.0284(10) Uani 1.000000 .
C7 C 0.6049(3) 0.3081(3) 0.7855(2) 0.0228(9) Uani 1.000000 .
C58 C 0.4181(3) 0.9171(3) 1.0142(2) 0.0287(10) Uani 1.000000 .
C14 C 0.1458(3) 0.4205(3) 0.8890(2) 0.0264(10) Uani 1.000000 .
C25 C 0.4958(3) 0.3668(3) 0.9178(2) 0.0217(9) Uani 1.000000 .
C61 C 0.5167(4) 1.2064(3) 1.0763(2) 0.0296(10) Uani 1.000000 .
C19 C 0.2885(3) 0.1744(3) 0.8300(2) 0.0256(10) Uani 1.000000 .
C55 C 0.3997(4) 0.7122(3) 0.9330(2) 0.0271(10) Uani 1.000000 .
C6 C 0.6372(3) 0.6115(3) 0.8340(2) 0.0270(10) Uani 1.000000 .
C13 C 0.1712(3) 0.3248(3) 0.8780(2) 0.0230(9) Uani 1.000000 .
C33 C 0.5852(3) 0.4862(3) 0.6304(2) 0.0271(10) Uani 1.000000 .
C3 C 0.8051(3) 0.6009(3) 0.9207(2) 0.0326(11) Uani 1.000000 .
C28 C 0.4495(3) 0.7045(3) 0.7300(2) 0.0269(10) Uani 1.000000 .
C38 C 0.5958(4) 0.3922(4) 0.5885(2) 0.0338(11) Uani 1.000000 .
C8 C 0.6931(3) 0.3377(3) 0.7462(2) 0.0275(10) Uani 1.000000 .
C60 C 0.5069(3) 1.1034(3) 1.0379(2) 0.0284(10) Uani 1.000000 .
C12 C 0.5722(4) 0.2040(3) 0.7915(2) 0.0316(11) Uani 1.000000 .
C39 C 0.1369(3) 0.4886(3) 0.7259(2) 0.0249(10) Uani 1.000000 .
C32 C 0.4917(4) 0.6784(3) 0.6021(3) 0.0340(11) Uani 1.000000 .
C56 C 0.3261(4) 0.7346(3) 0.9847(2) 0.0330(11) Uani 1.000000 .
C24 C 0.2432(3) 0.1147(3) 0.7617(3) 0.0326(11) Uani 1.000000 .
C37 C 0.6916(4) 0.3818(4) 0.5617(3) 0.0427(13) Uani 1.000000 .
C11 C 0.6292(4) 0.1332(3) 0.7620(3) 0.0371(12) Uani 1.000000 .
C45 C 0.1404(4) 0.2777(3) 0.6583(3) 0.0342(11) Uani 1.000000 .
C41 C 0.1160(4) 0.6526(3) 0.7954(3) 0.0380(12) Uani 1.000000 .
C10 C 0.7178(4) 0.1656(4) 0.7246(3) 0.0402(12) Uani 1.000000 .
C9 C 0.7488(4) 0.2669(3) 0.7157(3) 0.0359(11) Uani 1.000000 .
C5 C 0.7203(3) 0.6994(3) 0.8569(3) 0.0343(11) Uani 1.000000 .
C20 C 0.3226(4) 0.1230(3) 0.8808(3) 0.0392(12) Uani 1.000000 .
C15 C 0.0479(4) 0.4311(4) 0.9078(3) 0.0373(11) Uani 1.000000 .
C52 C 0.2611(3) 0.4533(3) 0.6032(2) 0.0295(10) Uani 1.000000 .
C59 C 0.4254(4) 1.0222(3) 1.0524(3) 0.0330(11) Uani 1.000000 .
C51 C 0.3692(3) 0.4432(3) 0.5815(2) 0.0272(10) Uani 1.000000 .
C4 C 0.8017(3) 0.6924(3) 0.8996(3) 0.0354(11) Uani 1.000000 .
C34 C 0.6723(4) 0.5688(4) 0.6458(3) 0.0344(11) Uani 1.000000 .
C42 C 0.0107(4) 0.6220(4) 0.7801(3) 0.0449(13) Uani 1.000000 .
C50 C 0.0614(4) 0.2348(3) 0.6998(3) 0.0427(14) Uani 1.000000 .
C18 C 0.0947(4) 0.2400(4) 0.8882(3) 0.0441(13) Uani 1.000000 .
C44 C 0.0296(4) 0.4590(4) 0.7095(3) 0.0372(12) Uani 1.000000 .
C57 C 0.3360(4) 0.8345(3) 1.0251(3) 0.0340(11) Uani 1.000000 .
C30 C 0.4766(4) 0.8466(3) 0.6642(3) 0.0381(12) Uani 1.000000 .
C43 C -0.0326(4) 0.5256(4) 0.7370(3) 0.0469(13) Uani 1.000000 .
C70 C 0.4190(5) 0.0386(4) 0.5301(3) 0.0459(13) Uani 1.000000 .
C16 C -0.0282(4) 0.3450(4) 0.9161(3) 0.0503(14) Uani 1.000000 .
C29 C 0.4549(4) 0.8088(3) 0.7293(3) 0.0348(11) Uani 1.000000 .
C68 C 0.5965(5) 0.0339(4) 0.5368(3) 0.0495(14) Uani 1.000000 .
C36 C 0.7760(4) 0.4634(5) 0.5773(3) 0.0481(14) Uani 1.000000 .
C65 C 0.0625(4) 0.7457(4) 0.4918(3) 0.0509(14) Uani 1.000000 .
C69 C 0.5152(5) 0.0728(4) 0.5665(3) 0.0459(14) Uani 1.000000 .
C31 C 0.4948(4) 0.7804(4) 0.6011(3) 0.0403(12) Uani 1.000000 .
C23 C 0.2303(4) 0.0090(3) 0.7457(3) 0.0442(13) Uani 1.000000 .
C67 C 0.0972(4) 0.6606(4) 0.5900(3) 0.0492(14) Uani 1.000000 .
C17 C -0.0046(4) 0.2499(4) 0.9074(4) 0.0580(16) Uani 1.000000 .
C64 C 0.1510(4) 0.8209(4) 0.5145(3) 0.0507(14) Uani 1.000000 .
C46 C 0.1651(4) 0.2146(3) 0.5932(3) 0.0472(15) Uani 1.000000 .
C35 C 0.7672(4) 0.5576(4) 0.6194(3) 0.0428(13) Uani 1.000000 .
C66 C 0.0352(4) 0.6643(4) 0.5298(3) 0.0509(14) Uani 1.000000 .
C62 C 0.1868(4) 0.7345(4) 0.6104(3) 0.0469(13) Uani 1.000000 .
C63 C 0.2148(4) 0.8160(4) 0.5737(3) 0.0441(13) Uani 1.000000 .
C21 C 0.3114(4) 0.0164(4) 0.8640(3) 0.0515(15) Uani 1.000000 .
C22 C 0.2650(4) -0.0396(4) 0.7969(3) 0.0505(15) Uani 1.000000 .
C49 C 0.0046(4) 0.1306(4) 0.6763(4) 0.0599(18) Uani 1.000000 .
C47 C 0.1103(5) 0.1129(4) 0.5710(4) 0.0625(19) Uani 1.000000 .
C48 C 0.0303(5) 0.0722(4) 0.6130(4) 0.069(2) Uani 1.000000 .
H6 H 0.5801(3) 0.6162(3) 0.8041(2) 0.0324(12) Uiso 1.000000 R
H5 H 0.7191(3) 0.7630(3) 0.8425(3) 0.0412(14) Uiso 1.000000 R
H4 H 0.8573(3) 0.7518(3) 0.9151(3) 0.0425(14) Uiso 1.000000 R
H3 H 0.8627(3) 0.5971(3) 0.9506(2) 0.0391(13) Uiso 1.000000 R
H2 H 0.7265(3) 0.4504(3) 0.9124(2) 0.0318(12) Uiso 1.000000 R
H12 H 0.5105(4) 0.1816(3) 0.8160(2) 0.0379(13) Uiso 1.000000 R
H11 H 0.6077(4) 0.0630(3) 0.7673(3) 0.0446(14) Uiso 1.000000 R
H10 H 0.7574(4) 0.1174(4) 0.7050(3) 0.0482(15) Uiso 1.000000 R
H9 H 0.8082(4) 0.2881(3) 0.6887(3) 0.0431(13) Uiso 1.000000 R
H8 H 0.7151(3) 0.4077(3) 0.7403(2) 0.0330(12) Uiso 1.000000 R
H20 H 0.3539(4) 0.1614(3) 0.9279(3) 0.0471(15) Uiso 1.000000 R
H21 H 0.3361(4) -0.0176(4) 0.8990(3) 0.0618(18) Uiso 1.000000 R
H22 H 0.2567(4) -0.1127(4) 0.7857(3) 0.0606(18) Uiso 1.000000 R
H23 H 0.1974(4) -0.0303(3) 0.6994(3) 0.0530(16) Uiso 1.000000 R
H24 H 0.2206(3) 0.1480(3) 0.7253(3) 0.0392(13) Uiso 1.000000 R
H18 H 0.1102(4) 0.1739(4) 0.8821(3) 0.0529(15) Uiso 1.000000 R
H17 H -0.0558(4) 0.1909(4) 0.9144(4) 0.0697(19) Uiso 1.000000 R
H16 H -0.0962(4) 0.3516(4) 0.9277(3) 0.0604(17) Uiso 1.000000 R
H15 H 0.0326(4) 0.4974(4) 0.9151(3) 0.0448(14) Uiso 1.000000 R
H14 H 0.1973(3) 0.4802(3) 0.8835(2) 0.0317(12) Uiso 1.000000 R
H32 H 0.5055(4) 0.6344(3) 0.5582(3) 0.0408(13) Uiso 1.000000 R
H31 H 0.5097(4) 0.8057(4) 0.5563(3) 0.0483(15) Uiso 1.000000 R
H30 H 0.4789(4) 0.9171(3) 0.6630(3) 0.0458(15) Uiso 1.000000 R
H29 H 0.4436(4) 0.8537(3) 0.7736(3) 0.0417(13) Uiso 1.000000 R
H28 H 0.4326(3) 0.6788(3) 0.7745(2) 0.0323(12) Uiso 1.000000 R
H34 H 0.6665(4) 0.6333(4) 0.6747(3) 0.0412(13) Uiso 1.000000 R
H35 H 0.8264(4) 0.6143(4) 0.6301(3) 0.0513(15) Uiso 1.000000 R
H36 H 0.8412(4) 0.4558(5) 0.5593(3) 0.0578(17) Uiso 1.000000 R
H37 H 0.6979(4) 0.3177(4) 0.5326(3) 0.0513(15) Uiso 1.000000 R
H38 H 0.5373(4) 0.3347(4) 0.5780(2) 0.0406(13) Uiso 1.000000 R
H44 H -0.0008(4) 0.3931(4) 0.6793(3) 0.0446(14) Uiso 1.000000 R
H43 H -0.1055(4) 0.5046(4) 0.7261(3) 0.0562(16) Uiso 1.000000 R
H42 H -0.0323(4) 0.6671(4) 0.7992(3) 0.0538(16) Uiso 1.000000 R
H41 H 0.1462(4) 0.7195(3) 0.8242(3) 0.0456(14) Uiso 1.000000 R
H40 H 0.2511(3) 0.6082(3) 0.7801(2) 0.0341(12) Uiso 1.000000 R
H46 H 0.2200(4) 0.2426(3) 0.5645(3) 0.0566(18) Uiso 1.000000 R
H47 H 0.1274(5) 0.0710(4) 0.5272(4) 0.075(2) Uiso 1.000000 R
H48 H -0.0074(5) 0.0022(4) 0.5973(4) 0.083(3) Uiso 1.000000 R
H49 H -0.0507(4) 0.1017(4) 0.7043(4) 0.072(2) Uiso 1.000000 R
H50 H 0.0450(4) 0.2754(3) 0.7445(3) 0.0512(16) Uiso 1.000000 R
H65 H 0.0200(4) 0.7489(4) 0.4504(3) 0.0611(17) Uiso 1.000000 R
H66 H -0.0261(4) 0.6113(4) 0.5144(3) 0.0611(17) Uiso 1.000000 R
H67 H 0.0773(4) 0.6063(4) 0.6171(3) 0.0590(17) Uiso 1.000000 R
H62 H 0.2306(4) 0.7299(4) 0.6506(3) 0.0563(16) Uiso 1.000000 R
H63 H 0.2769(4) 0.8681(4) 0.5887(3) 0.0529(15) Uiso 1.000000 R
H64 H 0.1692(4) 0.8775(4) 0.4893(3) 0.0608(17) Uiso 1.000000 R
H26a H 0.3770(3) 0.4365(3) 0.9559(2) 0.0257(11) Uiso 1.000000 R
H26b H 0.3602(3) 0.3210(3) 0.9715(2) 0.0257(11) Uiso 1.000000 R
H25a H 0.5077(3) 0.2971(3) 0.9177(2) 0.0260(11) Uiso 1.000000 R
H25b H 0.5418(3) 0.4165(3) 0.9582(2) 0.0260(11) Uiso 1.000000 R
H61 H 0.4651(4) 1.2212(3) 1.1095(2) 0.0355(12) Uiso 1.000000 R
H56 H 0.2690(4) 0.6808(3) 0.9920(2) 0.0396(13) Uiso 1.000000 R
H52a H 0.2098(3) 0.4125(3) 0.5625(2) 0.0354(12) Uiso 1.000000 R
H52b H 0.2580(3) 0.5268(3) 0.6094(2) 0.0354(12) Uiso 1.000000 R
H51a H 0.3914(3) 0.4807(3) 0.5405(2) 0.0326(12) Uiso 1.000000 R
H51b H 0.3693(3) 0.3693(3) 0.5641(2) 0.0326(12) Uiso 1.000000 R
H57 H 0.2866(4) 0.8477(3) 1.0607(3) 0.0408(13) Uiso 1.000000 R
H70 H 0.3625(5) 0.0645(4) 0.5507(3) 0.0551(16) Uiso 1.000000 R
H68 H 0.6633(5) 0.0566(4) 0.5620(3) 0.0594(17) Uiso 1.000000 R
H69 H 0.5259(5) 0.1228(4) 0.6118(3) 0.0551(17) Uiso 1.000000 R
H59 H 0.3757(4) 1.0370(3) 1.0872(3) 0.0396(13) Uiso 1.000000 R
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
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'
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'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'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'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'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'
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'
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
P2 Ru01 P1 82.05(4) . .
Cl04 Ru01 P1 89.86(4) . .
Cl04 Ru01 P2 94.32(4) . .
P3 Ru01 P1 99.56(4) . .
P3 Ru01 P2 176.80(4) . .
P3 Ru01 Cl04 82.93(4) . .
P4 Ru01 P1 177.08(4) . .
P4 Ru01 P2 96.58(4) . .
P4 Ru01 Cl04 87.67(4) . .
P4 Ru01 P3 81.69(4) . .
C53 Ru01 P1 84.72(11) . .
C53 Ru01 P2 85.74(10) . .
C53 Ru01 Cl04 174.52(11) . .
C53 Ru01 P3 97.15(10) . .
C53 Ru01 P4 97.77(11) . .
C1 P1 Ru01 121.68(13) . .
C7 P1 Ru01 118.57(13) . .
C7 P1 C1 100.13(19) . .
C25 P1 Ru01 109.17(13) . .
C25 P1 C1 101.80(18) . .
C25 P1 C7 102.81(18) . .
C26 P2 Ru01 105.31(13) . .
C19 P2 Ru01 118.73(15) . .
C19 P2 C26 104.67(18) . .
C13 P2 Ru01 120.59(13) . .
C13 P2 C26 103.25(18) . .
C13 P2 C19 102.29(18) . .
C27 P3 Ru01 123.69(14) . .
C33 P3 Ru01 121.71(13) . .
C33 P3 C27 101.07(19) . .
C51 P3 Ru01 104.35(14) . .
C51 P3 C27 99.10(18) . .
C51 P3 C33 102.89(19) . .
C39 P4 Ru01 122.95(14) . .
C45 P4 Ru01 115.14(14) . .
C45 P4 C39 104.1(2) . .
C52 P4 Ru01 108.96(14) . .
C52 P4 C39 99.96(18) . .
C52 P4 C45 103.0(2) . .
C2 C1 P1 120.1(3) . .
C6 C1 P1 121.2(3) . .
C6 C1 C2 118.7(4) . .
C54 C53 Ru01 175.8(3) . .
C28 C27 P3 122.1(3) . .
C32 C27 P3 119.4(3) . .
C32 C27 C28 118.4(4) . .
C55 C54 C53 165.3(4) . .
C3 C2 C1 120.5(4) . .
H2 C2 C1 119.7(2) . .
H2 C2 C3 119.7(3) . .
C25 C26 P2 109.7(3) . .
H26a C26 P2 109.72(13) . .
H26a C26 C25 109.7(2) . .
H26b C26 P2 109.72(12) . .
H26b C26 C25 109.7(2) . .
H26b C26 H26a 108.2 . .
C41 C40 C39 121.4(4) . .
H40 C40 C39 119.3(2) . .
H40 C40 C41 119.3(3) . .
C8 C7 P1 120.6(3) . .
C12 C7 P1 121.0(3) . .
C12 C7 C8 118.4(4) . .
C59 C58 C60 119.1(4) . 2_677
C57 C58 C60 119.2(4) . 2_677
C57 C58 C59 121.7(4) . .
C15 C14 C13 121.7(4) . .
H14 C14 C13 119.1(2) . .
H14 C14 C15 119.1(3) . .
C26 C25 P1 112.9(3) . .
H25a C25 P1 109.00(12) . .
H25a C25 C26 109.0(2) . .
H25b C25 P1 109.00(13) . .
H25b C25 C26 109.0(2) . .
H25b C25 H25a 107.8 . .
C60 C61 C55 122.2(4) . 2_677
H61 C61 C55 118.9(2) . 2_677
H61 C61 C60 118.9(3) . .
C24 C19 P2 118.9(3) . .
C20 C19 P2 123.8(3) . .
C20 C19 C24 117.3(4) . .
C61 C55 C54 120.6(4) 2_677 .
C56 C55 C54 121.2(4) . .
C56 C55 C61 118.2(4) . 2_677
C5 C6 C1 120.3(4) . .
H6 C6 C1 119.8(2) . .
H6 C6 C5 119.8(3) . .
C14 C13 P2 119.5(3) . .
C18 C13 P2 123.1(3) . .
C18 C13 C14 117.4(4) . .
C38 C33 P3 120.3(4) . .
C34 C33 P3 120.9(3) . .
C34 C33 C38 118.7(4) . .
C4 C3 C2 119.7(4) . .
H3 C3 C2 120.2(3) . .
H3 C3 C4 120.2(3) . .
C29 C28 C27 120.9(4) . .
H28 C28 C27 119.5(2) . .
H28 C28 C29 119.5(3) . .
C37 C38 C33 120.5(5) . .
H38 C38 C33 119.8(3) . .
H38 C38 C37 119.8(3) . .
C9 C8 C7 121.1(4) . .
H8 C8 C7 119.5(2) . .
H8 C8 C9 119.5(3) . .
C61 C60 C58 118.4(4) . 2_677
C59 C60 C58 120.9(4) . 2_677
C59 C60 C61 120.6(4) . .
C11 C12 C7 120.4(4) . .
H12 C12 C7 119.8(3) . .
H12 C12 C11 119.8(3) . .
C40 C39 P4 118.3(3) . .
C44 C39 P4 123.7(3) . .
C44 C39 C40 118.0(4) . .
C31 C32 C27 120.5(5) . .
H32 C32 C27 119.7(3) . .
H32 C32 C31 119.7(3) . .
C57 C56 C55 120.6(4) . .
H56 C56 C55 119.7(2) . .
H56 C56 C57 119.7(3) . .
C23 C24 C19 121.6(4) . .
H24 C24 C19 119.2(2) . .
H24 C24 C23 119.2(3) . .
C36 C37 C38 120.1(5) . .
H37 C37 C38 120.0(3) . .
H37 C37 C36 120.0(3) . .
C10 C11 C12 119.7(4) . .
H11 C11 C12 120.1(3) . .
H11 C11 C10 120.1(3) . .
C50 C45 P4 122.3(4) . .
C46 C45 P4 118.6(4) . .
C46 C45 C50 118.5(4) . .
C42 C41 C40 120.1(4) . .
H41 C41 C40 119.9(3) . .
H41 C41 C42 119.9(3) . .
C9 C10 C11 120.5(4) . .
H10 C10 C11 119.8(3) . .
H10 C10 C9 119.8(3) . .
C10 C9 C8 119.8(4) . .
H9 C9 C8 120.1(3) . .
H9 C9 C10 120.1(3) . .
C4 C5 C6 119.7(4) . .
H5 C5 C6 120.1(3) . .
H5 C5 C4 120.1(3) . .
C21 C20 C19 121.0(4) . .
H20 C20 C19 119.5(2) . .
H20 C20 C21 119.5(3) . .
C16 C15 C14 119.9(4) . .
H15 C15 C14 120.0(3) . .
H15 C15 C16 120.0(3) . .
C51 C52 P4 112.0(3) . .
H52a C52 P4 109.21(14) . .
H52a C52 C51 109.2(2) . .
H52b C52 P4 109.21(14) . .
H52b C52 C51 109.2(2) . .
H52b C52 H52a 107.9 . .
C60 C59 C58 120.0(4) . .
H59 C59 C58 120.0(3) . .
H59 C59 C60 120.0(3) . .
C52 C51 P3 107.8(3) . .
H51a C51 P3 110.16(14) . .
H51a C51 C52 110.2(2) . .
H51b C51 P3 110.16(13) . .
H51b C51 C52 110.2(2) . .
H51b C51 H51a 108.5 . .
C5 C4 C3 121.0(4) . .
H4 C4 C3 119.5(3) . .
H4 C4 C5 119.5(3) . .
C35 C34 C33 120.4(5) . .
H34 C34 C33 119.8(3) . .
H34 C34 C35 119.8(3) . .
C43 C42 C41 119.7(5) . .
H42 C42 C41 120.2(3) . .
H42 C42 C43 120.2(3) . .
C49 C50 C45 120.5(6) . .
H50 C50 C45 119.7(3) . .
H50 C50 C49 119.7(4) . .
C17 C18 C13 121.3(4) . .
H18 C18 C13 119.3(3) . .
H18 C18 C17 119.3(3) . .
C43 C44 C39 120.2(4) . .
H44 C44 C39 119.9(3) . .
H44 C44 C43 119.9(3) . .
C56 C57 C58 121.3(4) . .
H57 C57 C58 119.4(3) . .
H57 C57 C56 119.4(3) . .
C31 C30 C29 118.9(4) . .
H30 C30 C29 120.6(3) . .
H30 C30 C31 120.6(3) . .
C44 C43 C42 120.5(5) . .
H43 C43 C42 119.7(3) . .
H43 C43 C44 119.7(3) . .
C69 C70 C68 120.4(5) . 2_656
H70 C70 C68 119.8(4) . 2_656
H70 C70 C69 119.8(3) . .
C17 C16 C15 119.6(5) . .
H16 C16 C15 120.2(3) . .
H16 C16 C17 120.2(3) . .
C30 C29 C28 120.1(4) . .
H29 C29 C28 120.0(3) . .
H29 C29 C30 120.0(3) . .
C69 C68 C70 120.2(5) . 2_656
H68 C68 C70 119.9(4) . 2_656
H68 C68 C69 119.9(3) . .
C35 C36 C37 120.4(5) . .
H36 C36 C37 119.8(3) . .
H36 C36 C35 119.8(3) . .
C66 C65 C64 119.2(5) . .
H65 C65 C64 120.4(3) . .
H65 C65 C66 120.4(3) . .
C68 C69 C70 119.5(5) . .
H69 C69 C70 120.3(3) . .
H69 C69 C68 120.3(3) . .
C30 C31 C32 121.1(4) . .
H31 C31 C32 119.4(3) . .
H31 C31 C30 119.4(3) . .
C22 C23 C24 119.8(5) . .
H23 C23 C24 120.1(3) . .
H23 C23 C22 120.1(3) . .
C62 C67 C66 120.1(5) . .
H67 C67 C66 120.0(3) . .
H67 C67 C62 120.0(3) . .
C16 C17 C18 120.0(5) . .
H17 C17 C18 120.0(3) . .
H17 C17 C16 120.0(3) . .
C63 C64 C65 121.0(5) . .
H64 C64 C65 119.5(3) . .
H64 C64 C63 119.5(3) . .
C47 C46 C45 120.7(6) . .
H46 C46 C45 119.6(3) . .
H46 C46 C47 119.6(4) . .
C36 C35 C34 120.0(5) . .
H35 C35 C34 120.0(3) . .
H35 C35 C36 120.0(3) . .
C67 C66 C65 119.9(5) . .
H66 C66 C65 120.0(3) . .
H66 C66 C67 120.0(3) . .
C63 C62 C67 120.8(5) . .
H62 C62 C67 119.6(3) . .
H62 C62 C63 119.6(3) . .
C62 C63 C64 119.0(5) . .
H63 C63 C64 120.5(3) . .
H63 C63 C62 120.5(3) . .
C22 C21 C20 119.9(4) . .
H21 C21 C20 120.1(3) . .
H21 C21 C22 120.1(3) . .
C21 C22 C23 120.4(4) . .
H22 C22 C23 119.8(3) . .
H22 C22 C21 119.8(3) . .
C48 C49 C50 119.3(6) . .
H49 C49 C50 120.3(4) . .
H49 C49 C48 120.3(4) . .
C48 C47 C46 119.6(6) . .
H47 C47 C46 120.2(4) . .
H47 C47 C48 120.2(4) . .
C47 C48 C49 121.3(5) . .
H48 C48 C49 119.3(4) . .
H48 C48 C47 119.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru01 P1 2.3461(11) .
Ru01 P2 2.3484(11) .
Ru01 Cl04 2.4674(10) .
Ru01 P3 2.4005(11) .
Ru01 P4 2.3878(11) .
Ru01 C53 2.011(4) .
P1 C1 1.835(4) .
P1 C7 1.846(4) .
P1 C25 1.867(4) .
P2 C26 1.838(4) .
P2 C19 1.835(4) .
P2 C13 1.832(4) .
P3 C27 1.852(4) .
P3 C33 1.834(4) .
P3 C51 1.854(4) .
P4 C39 1.833(4) .
P4 C45 1.840(4) .
P4 C52 1.857(4) .
C1 C2 1.396(5) .
C1 C6 1.378(5) .
C53 C54 1.212(5) .
C27 C28 1.373(6) .
C27 C32 1.401(6) .
C54 C55 1.424(5) .
C2 C3 1.391(6) .
C2 H2 0.9500 .
C26 C25 1.525(5) .
C26 H26a 0.9900 .
C26 H26b 0.9900 .
C40 C39 1.386(6) .
C40 C41 1.382(6) .
C40 H40 0.9500 .
C7 C8 1.397(6) .
C7 C12 1.399(5) .
C58 C60 1.420(6) 2_677
C58 C59 1.441(6) .
C58 C57 1.412(6) .
C14 C13 1.391(5) .
C14 C15 1.380(6) .
C14 H14 0.9500 .
C25 H25a 0.9900 .
C25 H25b 0.9900 .
C61 C55 1.406(6) 2_677
C61 C60 1.412(6) .
C61 H61 0.9500 .
C19 C24 1.394(6) .
C19 C20 1.387(6) .
C55 C56 1.408(6) .
C6 C5 1.413(6) .
C6 H6 0.9500 .
C13 C18 1.386(6) .
C33 C38 1.392(6) .
C33 C34 1.392(6) .
C3 C4 1.374(6) .
C3 H3 0.9500 .
C28 C29 1.397(5) .
C28 H28 0.9500 .
C38 C37 1.394(6) .
C38 H38 0.9500 .
C8 C9 1.382(6) .
C8 H8 0.9500 .
C60 C59 1.417(6) .
C12 C11 1.390(6) .
C12 H12 0.9500 .
C39 C44 1.399(6) .
C32 C31 1.373(6) .
C32 H32 0.9500 .
C56 C57 1.387(6) .
C56 H56 0.9500 .
C24 C23 1.374(6) .
C24 H24 0.9500 .
C37 C36 1.361(7) .
C37 H37 0.9500 .
C11 C10 1.388(7) .
C11 H11 0.9500 .
C45 C50 1.381(7) .
C45 C46 1.415(7) .
C41 C42 1.372(7) .
C41 H41 0.9500 .
C10 C9 1.377(6) .
C10 H10 0.9500 .
C9 H9 0.9500 .
C5 C4 1.355(6) .
C5 H5 0.9500 .
C20 C21 1.389(6) .
C20 H20 0.9500 .
C15 C16 1.386(7) .
C15 H15 0.9500 .
C52 C51 1.523(6) .
C52 H52a 0.9900 .
C52 H52b 0.9900 .
C59 H59 0.9500 .
C51 H51a 0.9900 .
C51 H51b 0.9900 .
C4 H4 0.9500 .
C34 C35 1.385(6) .
C34 H34 0.9500 .
C42 C43 1.380(7) .
C42 H42 0.9500 .
C50 C49 1.416(6) .
C50 H50 0.9500 .
C18 C17 1.396(7) .
C18 H18 0.9500 .
C44 C43 1.389(7) .
C44 H44 0.9500 .
C57 H57 0.9500 .
C30 C29 1.386(6) .
C30 C31 1.379(7) .
C30 H30 0.9500 .
C43 H43 0.9500 .
C70 C68 1.393(7) 2_656
C70 C69 1.370(7) .
C70 H70 0.9500 .
C16 C17 1.373(7) .
C16 H16 0.9500 .
C29 H29 0.9500 .
C68 C69 1.379(7) .
C68 H68 0.9500 .
C36 C35 1.388(7) .
C36 H36 0.9500 .
C65 C64 1.364(7) .
C65 C66 1.388(7) .
C65 H65 0.9500 .
C69 H69 0.9500 .
C31 H31 0.9500 .
C23 C22 1.370(7) .
C23 H23 0.9500 .
C67 C66 1.380(7) .
C67 C62 1.360(7) .
C67 H67 0.9500 .
C17 H17 0.9500 .
C64 C63 1.386(7) .
C64 H64 0.9500 .
C46 C47 1.380(7) .
C46 H46 0.9500 .
C35 H35 0.9500 .
C66 H66 0.9500 .
C62 C63 1.376(7) .
C62 H62 0.9500 .
C63 H63 0.9500 .
C21 C22 1.366(7) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C49 C48 1.365(9) .
C49 H49 0.9500 .
C47 C48 1.385(9) .
C47 H47 0.9500 .
C48 H48 0.9500 .
