#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:00:51 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/96/7059673.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_7059673
loop_
_publ_author_name
'Dinda, Soumitra'
'Sultana, Tamanna'
'Sultana, Suhana'
'Patra, Sarat Chandra'
'Mitra, Arup Kumar'
'Roy, Subhadip'
'Pramanik, Kausikisankar'
'Ganguly, Sanjib'
_publ_section_title
;
 Ruthenocycles of benzothiazolyl and pyridyl hydrazones with ancillary
 PAHs: synthesis, structure, electrochemistry and antimicrobial activity
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11022
_journal_page_last               11034
_journal_paper_doi               10.1039/D0NJ01447H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C59 H44 Cl N3 O P2 Ru'
_chemical_formula_sum            'C59 H44 Cl N3 O P2 Ru'
_chemical_formula_weight         1009.491
_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             2020-04-14
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.03.26 svn.re84ffbc8 for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-04-19 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                107.300(2)
_cell_angle_beta                 93.585(2)
_cell_angle_gamma                103.021(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4963(8)
_cell_length_b                   13.4855(11)
_cell_length_c                   18.0538(14)
_cell_measurement_reflns_used    1260
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.109
_cell_measurement_theta_min      2.011
_cell_volume                     2354.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9939
_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  0.0331
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.9978
_diffrn_reflns_Laue_measured_fraction_max 0.9939
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            81824
_diffrn_reflns_point_group_measured_fraction_full 0.9978
_diffrn_reflns_point_group_measured_fraction_max 0.9939
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       prism
_exptl_crystal_F_000             1034.581
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.3930
_refine_diff_density_min         -0.5882
_refine_diff_density_rms         0.0542
_refine_ls_d_res_high            0.7799
_refine_ls_d_res_low             10.1268
_refine_ls_goodness_of_fit_ref   1.1048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    146
_refine_ls_number_parameters     745
_refine_ls_number_reflns         10344
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.1044
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0341P)²+1.1853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0829
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                9001
_reflns_number_total             10344
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0nj01447h2.cif
_cod_data_source_block           3a
_cod_depositor_comments
;Adding full bibliography for 7059673--7059676.cif.

 Adding full bibliography for 7059673--7059676.cif.
;
_cod_database_code               7059673
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O2-C76 \\sim O1-C23
 with sigma of 0.001
 Ru1-Cl2 \\sim Ru1-Cl1
 with sigma of 0.001
 Ru1-C76 \\sim Ru1-C23
 with sigma of 0.001
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: Cl1(0.75) C42(0.6) C43(0.6) H43(0.6) C44(0.6) H44(0.6) C45(0.6)
 H45(0.6) C47(0.6) H47(0.6) C46(0.6) H46(0.6) C48(0.4) C64(0.4) H64(0.4)
 C63(0.4) H63(0.4) C62(0.4) H62(0.4) C61(0.4) H61(0.4) C60(0.4) H60(0.4)
 C54(0.4) C55(0.4) H55(0.4) C58(0.4) H58(0.4) C56(0.4) H56(0.4) C57(0.4)
 H57(0.4) C59(0.4) H59(0.4) C70(0.4) C71(0.4) H71(0.4) C72(0.4) H72(0.4)
 C73(0.4) H73(0.4) CXE(0.4) HXE(0.4) CXF(0.4) HXF(0.4) C74(0.4) C67(0.4)
 H67(0.4) C66(0.4) H66(0.4) C65(0.4) H65(0.4) C69(0.4) H69(0.4) C68(0.4)
 H68(0.4) C75(0.4) C50(0.4) H50(0.4) C51(0.4) H51(0.4) C49(0.4) H49(0.4)
 C53(0.4) H53(0.4) C52(0.4) H52(0.4) C77(0.2) H77(0.2) C78(0.2) H78(0.2)
 C79(0.2) H79(0.2) CXD(0.2) HXD(0.2) C1A(0.2) H1A(0.2) C1B(0.2) O2(0.25)
 C76(0.25) Cl2(0.25) O1(0.75) C23(0.75) C80(0.2) H80(0.2) C81(0.2) H81(0.2)
 C82(0.2) C1C(0.2) H1C(0.2) C1D(0.2) H1D(0.2) C1E(0.2) H1E(0.2)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45),
  C47(H47), C46(H46), C64(H64), C63(H63), C62(H62), C61(H61), C60(H60),
 C55(H55), C58(H58), C56(H56), C57(H57), C59(H59), C71(H71), C72(H72), C73(H73),
  CXE(HXE), CXF(HXF), C67(H67), C66(H66), C65(H65), C69(H69), C68(H68),
 C50(H50), C51(H51), C49(H49), C53(H53), C52(H52), C77(H77), C78(H78), C79(H79),
  CXD(HXD), C1A(H1A), C80(H80), C81(H81), C1C(H1C), C1D(H1D), C1E(H1E)
5.b Fitted hexagon refined as free rotating group:
 C42(C43,C44,C45,C47,C46), C48(C64,C63,C62,C61,C60), C54(C55,C58,C56,C57,C59),
 C70(C71,C72,C73,CXE,CXF), C74(C67,C66,C65,C69,C68), C75(C50,C51,C49,C53,C52),
 C77(C78,C79,CXD,C1A,C1B), C80(C81,C82,C1C,C1D,C1E)
;
_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_refinement_flags_adp
_atom_site_disorder_group
C1 C 1.1562(2) 0.4974(2) 0.69327(15) 0.0557(6) Uani 1.000000 . U .
H1 H 1.1626(2) 0.5140(2) 0.64696(15) 0.0668(7) Uiso 1.000000 R . .
C2 C 1.2670(3) 0.5242(3) 0.7462(2) 0.0910(11) Uani 1.000000 . U .
H2 H 1.3481(3) 0.5589(3) 0.7362(2) 0.1092(14) Uiso 1.000000 R . .
C3 C 1.2572(3) 0.4991(4) 0.8148(2) 0.1141(16) Uani 1.000000 . U .
H3 H 1.3321(3) 0.5180(4) 0.8514(2) 0.1369(19) Uiso 1.000000 R . .
C4 C 1.1390(2) 0.4469(3) 0.82953(17) 0.0830(10) Uani 1.000000 . U .
H4 H 1.1318(2) 0.4290(3) 0.87530(17) 0.0996(13) Uiso 1.000000 R . .
C5 C 1.02994(19) 0.42164(19) 0.77333(12) 0.0447(5) Uani 1.000000 . U .
C6 C 0.7444(2) 0.3095(2) 0.83536(17) 0.0633(7) Uani 1.000000 . U .
H6 H 0.6852(2) 0.3131(2) 0.79630(17) 0.0760(8) Uiso 1.000000 R . .
C7 C 0.6933(2) 0.2672(2) 0.89558(17) 0.0649(7) Uani 1.000000 . U .
C8 C 0.7796(3) 0.2547(3) 0.95234(19) 0.0824(10) Uani 1.000000 . U .
H8 H 0.8700(3) 0.2742(3) 0.95098(19) 0.0989(11) Uiso 1.000000 R . .
C9 C 0.7349(4) 0.2145(3) 1.0098(2) 0.0960(12) Uani 1.000000 . U .
H9 H 0.7952(4) 0.2073(3) 1.0466(2) 0.1152(14) Uiso 1.000000 R . .
C10 C 0.6005(4) 0.1842(3) 1.01403(19) 0.0834(9) Uani 1.000000 . U .
C11 C 0.5519(5) 0.1414(3) 1.0736(2) 0.1146(15) Uani 1.000000 . U .
H11 H 0.6110(5) 0.1336(3) 1.1107(2) 0.1375(18) Uiso 1.000000 R . .
C12 C 0.4220(5) 0.1128(3) 1.0762(2) 0.1193(16) Uani 1.000000 . U .
H12 H 0.3929(5) 0.0843(3) 1.1149(2) 0.1431(19) Uiso 1.000000 R . .
C13 C 0.3280(4) 0.1242(3) 1.0227(2) 0.0948(13) Uani 1.000000 . U .
C14 C 0.1918(5) 0.1005(3) 1.0253(3) 0.1243(19) Uani 1.000000 . U .
H14 H 0.1597(5) 0.0734(3) 1.0641(3) 0.149(2) Uiso 1.000000 R . .
C15 C 0.1046(4) 0.1156(3) 0.9734(3) 0.1229(19) Uani 1.000000 . U .
H15 H 0.0152(4) 0.0998(3) 0.9782(3) 0.147(2) Uiso 1.000000 R . .
C16 C 0.1458(3) 0.1538(3) 0.9138(3) 0.1132(16) Uani 1.000000 . U .
H16 H 0.0851(3) 0.1636(3) 0.8786(3) 0.1358(19) Uiso 1.000000 R . .
C17 C 0.2819(3) 0.1778(2) 0.9070(2) 0.0876(11) Uani 1.000000 . U .
C18 C 0.3290(3) 0.2188(3) 0.8461(2) 0.0919(10) Uani 1.000000 . U .
H18 H 0.2690(3) 0.2259(3) 0.8091(2) 0.1103(13) Uiso 1.000000 R . .
C19 C 0.4598(3) 0.2470(3) 0.8420(2) 0.0795(9) Uani 1.000000 . U .
H19 H 0.4881(3) 0.2735(3) 0.8021(2) 0.0953(10) Uiso 1.000000 R . .
C20 C 0.5559(3) 0.2373(2) 0.89745(17) 0.0652(7) Uani 1.000000 . U .
C21 C 0.5106(3) 0.1948(2) 0.95818(18) 0.0696(8) Uani 1.000000 . U .
C22 C 0.3733(3) 0.1653(2) 0.9615(2) 0.0780(9) Uani 1.000000 . U .
C24 C 0.66562(19) 0.60279(16) 0.69229(11) 0.0383(4) Uani 1.000000 . U .
C25 C 0.6459(3) 0.7020(2) 0.73076(15) 0.0594(6) Uani 1.000000 . U .
H25 H 0.7015(3) 0.7463(2) 0.77634(15) 0.0713(7) Uiso 1.000000 R . .
C26 C 0.5441(3) 0.7363(2) 0.70210(17) 0.0678(7) Uani 1.000000 . U .
H26 H 0.5319(3) 0.8035(2) 0.72831(17) 0.0814(9) Uiso 1.000000 R . .
C27 C 0.4611(2) 0.6713(2) 0.63501(15) 0.0553(6) Uani 1.000000 . U .
H27 H 0.3932(2) 0.6945(2) 0.61559(15) 0.0664(7) Uiso 1.000000 R . .
C28 C 0.4785(2) 0.5729(2) 0.59702(13) 0.0485(5) Uani 1.000000 . U .
H28 H 0.4216(2) 0.5285(2) 0.55199(13) 0.0582(6) Uiso 1.000000 R . .
C29 C 0.5809(2) 0.53813(18) 0.62507(12) 0.0439(5) Uani 1.000000 . U .
H29 H 0.5925(2) 0.47093(18) 0.59845(12) 0.0527(6) Uiso 1.000000 R . .
C30 C 0.7679(2) 0.57054(18) 0.83168(12) 0.0430(4) Uani 1.000000 . U .
C31 C 0.8695(2) 0.58464(19) 0.89023(12) 0.0493(5) Uani 1.000000 . U .
H31 H 0.9564(2) 0.59707(19) 0.88003(12) 0.0591(6) Uiso 1.000000 R . .
C32 C 0.8426(3) 0.5804(2) 0.96320(14) 0.0638(7) Uani 1.000000 . U .
H32 H 0.9113(3) 0.5896(2) 1.00179(14) 0.0766(8) Uiso 1.000000 R . .
C33 C 0.7152(3) 0.5625(3) 0.97886(15) 0.0781(9) Uani 1.000000 . U .
H33 H 0.6974(3) 0.5605(3) 1.02829(15) 0.0937(11) Uiso 1.000000 R . .
C34 C 0.6134(3) 0.5475(3) 0.92166(16) 0.0814(10) Uani 1.000000 . U .
H34 H 0.5268(3) 0.5345(3) 0.93229(16) 0.0977(12) Uiso 1.000000 R . .
C35 C 0.6394(2) 0.5516(2) 0.84849(14) 0.0625(7) Uani 1.000000 . U .
H35 H 0.5701(2) 0.5416(2) 0.81013(14) 0.0750(8) Uiso 1.000000 R . .
C36 C 0.9425(2) 0.67443(16) 0.74379(12) 0.0407(4) Uani 1.000000 . U .
C37 C 0.9816(3) 0.76188(19) 0.81181(14) 0.0550(6) Uani 1.000000 . U .
H37 H 0.9354(3) 0.76380(19) 0.85431(14) 0.0660(7) Uiso 1.000000 R . .
C38 C 1.0883(3) 0.8460(2) 0.81698(17) 0.0711(8) Uani 1.000000 . U .
H38 H 1.1136(3) 0.9043(2) 0.86283(17) 0.0853(9) Uiso 1.000000 R . .
C39 C 1.1575(3) 0.8440(2) 0.75464(19) 0.0752(8) Uani 1.000000 . U .
H39 H 1.2305(3) 0.9002(2) 0.75870(19) 0.0902(10) Uiso 1.000000 R . .
C40 C 1.1188(3) 0.7589(2) 0.68626(17) 0.0647(7) Uani 1.000000 . U .
H40 H 1.1647(3) 0.7583(2) 0.64374(17) 0.0776(8) Uiso 1.000000 R . .
C41 C 1.0114(2) 0.67396(19) 0.68062(14) 0.0486(5) Uani 1.000000 . U .
H41 H 0.9855(2) 0.61652(19) 0.63429(14) 0.0584(6) Uiso 1.000000 R . .
Cl1 Cl 0.82500(17) 0.42434(11) 0.54147(6) 0.0554(3) Uani 0.750000 D U 3
N1 N 1.03936(16) 0.44804(14) 0.70656(10) 0.0398(4) Uani 1.000000 . U .
N2 N 0.90262(16) 0.37428(15) 0.77242(10) 0.0425(4) Uani 1.000000 . U .
N3 N 0.86902(17) 0.34223(16) 0.83414(11) 0.0505(5) Uani 1.000000 . U .
P1 P 0.80121(5) 0.56010(4) 0.73220(3) 0.03393(11) Uani 1.000000 . U .
P2 P 0.86941(5) 0.21777(4) 0.59442(3) 0.04081(12) Uani 1.000000 . U .
Ru1 Ru 0.832013(14) 0.387487(12) 0.664824(9) 0.03479(6) Uani 1.000000 D U .
C42 C 0.7573(4) 0.1400(3) 0.49858(19) 0.0444(14) Uani 0.600000 . U 1
C43 C 0.6263(4) 0.1438(3) 0.4890(3) 0.0603(17) Uani 0.600000 G U 1
H43 H 0.5942(4) 0.1897(3) 0.5284(3) 0.072(2) Uiso 0.600000 R . 1
C44 C 0.5433(3) 0.0793(4) 0.4204(3) 0.070(2) Uani 0.600000 G U 1
H44 H 0.4557(3) 0.0818(4) 0.4139(3) 0.084(2) Uiso 0.600000 R . 1
C45 C 0.5914(3) 0.0108(4) 0.3614(2) 0.0721(19) Uani 0.600000 G U 1
H45 H 0.5359(3) -0.0324(4) 0.3155(2) 0.087(2) Uiso 0.600000 R . 1
C47 C 0.7224(4) 0.0069(3) 0.37106(17) 0.0673(12) Uani 0.600000 G U 1
H47 H 0.7546(4) -0.0389(3) 0.33162(17) 0.0808(14) Uiso 0.600000 R . 1
C46 C 0.8054(3) 0.0715(3) 0.43964(19) 0.0601(10) Uani 0.600000 G U 1
H46 H 0.8930(3) 0.0689(3) 0.44608(19) 0.0721(12) Uiso 0.600000 R . 1
C48 C 1.0367(3) 0.2340(4) 0.5577(3) 0.044(15) Uani 0.400000 . U 2
C64 C 1.1533(4) 0.2777(4) 0.6099(3) 0.0534(15) Uani 0.400000 G U 2
H64 H 1.1505(4) 0.2940(4) 0.6635(3) 0.0640(18) Uiso 0.400000 R . 2
C63 C 1.2739(3) 0.2968(4) 0.5820(4) 0.072(3) Uani 0.400000 G U 2
H63 H 1.3518(3) 0.3260(4) 0.6169(4) 0.086(4) Uiso 0.400000 R . 2
C62 C 1.2779(4) 0.2723(4) 0.5019(4) 0.074(5) Uani 0.400000 G U 2
H62 H 1.3586(4) 0.2851(4) 0.4832(4) 0.089(6) Uiso 0.400000 R . 2
C61 C 1.1614(6) 0.2287(5) 0.4497(3) 0.085(3) Uani 0.400000 G U 2
H61 H 1.1641(6) 0.2123(5) 0.3961(3) 0.102(3) Uiso 0.400000 R . 2
C60 C 1.0408(4) 0.2095(4) 0.4776(3) 0.0589(16) Uani 0.400000 G U 2
H60 H 0.9629(4) 0.1803(4) 0.4426(3) 0.071(2) Uiso 0.400000 R . 2
C54 C 0.8829(6) 0.1309(5) 0.6542(4) 0.0382(19) Uani 0.400000 . U 2
C55 C 0.7712(6) 0.1052(8) 0.6891(6) 0.047(2) Uani 0.400000 G U 2
H55 H 0.6997(6) 0.1331(8) 0.6820(6) 0.056(2) Uiso 0.400000 R . 2
C58 C 0.7664(6) 0.0377(8) 0.7346(5) 0.067(3) Uani 0.400000 G U 2
H58 H 0.6916(6) 0.0205(8) 0.7579(5) 0.081(4) Uiso 0.400000 R . 2
C56 C 0.8733(7) -0.0040(6) 0.7451(4) 0.074(3) Uani 0.400000 G U 2
H56 H 0.8700(7) -0.0491(6) 0.7756(4) 0.088(3) Uiso 0.400000 R . 2
C57 C 0.9850(6) 0.0218(5) 0.7102(4) 0.081(2) Uani 0.400000 G U 2
H57 H 1.0565(6) -0.0061(5) 0.7173(4) 0.097(3) Uiso 0.400000 R . 2
C59 C 0.9898(5) 0.0892(4) 0.6647(3) 0.0625(17) Uani 0.400000 G U 2
H59 H 1.0645(5) 0.1064(4) 0.6414(3) 0.075(2) Uiso 0.400000 R . 2
C70 C 0.8394(8) 0.1146(5) 0.6468(5) 0.051(3) Uani 0.400000 . U 1
C71 C 0.8975(7) 0.0295(5) 0.6226(4) 0.081(2) Uani 0.400000 G U 1
H71 H 0.9434(7) 0.0224(5) 0.5796(4) 0.097(3) Uiso 0.400000 R . 1
C72 C 0.8870(7) -0.0450(5) 0.6625(4) 0.096(3) Uani 0.400000 G U 1
H72 H 0.9259(7) -0.1020(5) 0.6463(4) 0.115(4) Uiso 0.400000 R . 1
C73 C 0.8185(7) -0.0344(7) 0.7266(4) 0.080(3) Uani 0.400000 G U 1
H73 H 0.8115(7) -0.0843(7) 0.7534(4) 0.096(4) Uiso 0.400000 R . 1
CXE C 0.7604(8) 0.0508(8) 0.7509(4) 0.074(4) Uani 0.400000 G U 1
HXE H 0.7145(8) 0.0579(8) 0.7938(4) 0.089(4) Uiso 0.400000 R . 1
CXF C 0.7709(9) 0.1253(7) 0.7110(5) 0.052(3) Uani 0.400000 G U 1
HXF H 0.7320(9) 0.1822(7) 0.7272(5) 0.063(3) Uiso 0.400000 R . 1
C74 C 0.7592(5) 0.1308(3) 0.5117(3) 0.039(2) Uani 0.400000 . U 2
C67 C 0.7666(4) 0.0252(3) 0.4804(3) 0.0511(13) Uani 0.400000 G U 2
H67 H 0.8302(4) 0.0009(3) 0.5031(3) 0.0613(16) Uiso 0.400000 R . 2
C66 C 0.6789(5) -0.0442(3) 0.4151(3) 0.0639(17) Uani 0.400000 G U 2
H66 H 0.6839(5) -0.1149(3) 0.3941(3) 0.077(2) Uiso 0.400000 R . 2
C65 C 0.5839(5) -0.0080(5) 0.3811(4) 0.066(3) Uani 0.400000 G U 2
H65 H 0.5252(5) -0.0544(5) 0.3374(4) 0.079(3) Uiso 0.400000 R . 2
C69 C 0.5765(5) 0.0977(5) 0.4125(5) 0.054(2) Uani 0.400000 G U 2
H69 H 0.5129(5) 0.1220(5) 0.3897(5) 0.065(2) Uiso 0.400000 R . 2
C68 C 0.6642(6) 0.1671(3) 0.4777(4) 0.0418(16) Uani 0.400000 G U 2
H68 H 0.6592(6) 0.2378(3) 0.4987(4) 0.050(2) Uiso 0.400000 R . 2
C75 C 1.0240(4) 0.2365(6) 0.5722(4) 0.043(4) Uani 0.400000 . U 1
C50 C 1.0535(5) 0.2749(6) 0.5102(4) 0.0533(19) Uani 0.400000 G U 1
H50 H 0.9865(5) 0.2844(6) 0.4788(4) 0.064(2) Uiso 0.400000 R . 1
C51 C 1.1832(6) 0.2992(6) 0.4951(4) 0.072(3) Uani 0.400000 G U 1
H51 H 1.2029(6) 0.3249(6) 0.4536(4) 0.087(3) Uiso 0.400000 R . 1
C49 C 1.2833(4) 0.2851(7) 0.5420(4) 0.063(3) Uani 0.400000 G U 1
H49 H 1.3701(4) 0.3013(7) 0.5319(4) 0.075(4) Uiso 0.400000 R . 1
C53 C 1.2538(4) 0.2467(6) 0.6039(4) 0.075(2) Uani 0.400000 G U 1
H53 H 1.3208(4) 0.2372(6) 0.6353(4) 0.090(3) Uiso 0.400000 R . 1
C52 C 1.1242(5) 0.2224(5) 0.6190(3) 0.0620(18) Uani 0.400000 G U 1
H52 H 1.1044(5) 0.1967(5) 0.6605(3) 0.074(2) Uiso 0.400000 R . 1
C77 C 0.7743(9) 0.0092(7) 0.6010(5) 0.054(3) Uiso 0.200000 . U 3
H77 H 0.7161(9) -0.0049(7) 0.5559(5) 0.065(3) Uiso 0.200000 R . 3
C78 C 0.7710(9) -0.0693(6) 0.6367(6) 0.069(4) Uiso 0.200000 G U 3
H78 H 0.7105(9) -0.1359(6) 0.6156(6) 0.082(4) Uiso 0.200000 R . 3
C79 C 0.8580(11) -0.0481(8) 0.7041(6) 0.071(6) Uiso 0.200000 G U 3
H79 H 0.8558(11) -0.1007(8) 0.7280(6) 0.085(7) Uiso 0.200000 R . 3
CXD C 0.9484(10) 0.0515(9) 0.7357(5) 0.073(5) Uiso 0.200000 G U 3
HXD H 1.0066(10) 0.0656(9) 0.7807(5) 0.088(6) Uiso 0.200000 R . 3
C1A C 0.9517(9) 0.1300(7) 0.6999(6) 0.057(3) Uiso 0.200000 G U 3
H1A H 1.0122(9) 0.1966(7) 0.7210(6) 0.068(4) Uiso 0.200000 R . 3
C1B C 0.8647(10) 0.1088(6) 0.6325(6) 0.041(5) Uiso 0.200000 G U 3
O2 O 0.8153(14) 0.4296(12) 0.5128(5) 0.059(3) Uani 0.250000 D U 4
C76 C 0.8154(13) 0.4121(12) 0.5715(4) 0.043(3) Uani 0.250000 D U 4
Cl2 Cl 0.59889(18) 0.3143(3) 0.6631(2) 0.0501(7) Uani 0.250000 D U 4
O1 O 0.5470(2) 0.2893(4) 0.6578(3) 0.0801(12) Uani 0.750000 D U 3
C23 C 0.65667(19) 0.3264(4) 0.6568(3) 0.0499(10) Uani 0.750000 D U 3
C80 C 1.2543(9) 0.1998(8) 0.5504(7) 0.063(3) Uiso 0.200000 . U 3
H80 H 1.3153(9) 0.1644(8) 0.5623(7) 0.075(4) Uiso 0.200000 R . 3
C81 C 1.1295(9) 0.1799(7) 0.5732(6) 0.051(3) Uiso 0.200000 G U 3
H81 H 1.1070(9) 0.1312(7) 0.6003(6) 0.062(3) Uiso 0.200000 R . 3
C82 C 1.0384(8) 0.2328(9) 0.5553(7) 0.04(2) Uiso 0.200000 G U 3
C1C C 1.0722(10) 0.3056(9) 0.5147(8) 0.036(4) Uiso 0.200000 G U 3
H1C H 1.0112(10) 0.3410(9) 0.5028(8) 0.043(4) Uiso 0.200000 R . 3
C1D C 1.1970(12) 0.3256(9) 0.4919(7) 0.040(3) Uiso 0.200000 G U 3
H1D H 1.2195(12) 0.3743(9) 0.4647(7) 0.048(4) Uiso 0.200000 R . 3
C1E C 1.2881(9) 0.2727(10) 0.5098(7) 0.079(11) Uiso 0.200000 G U 3
H1E H 1.3716(9) 0.2860(10) 0.4945(7) 0.095(14) Uiso 0.200000 R . 3
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'
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'
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'
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'
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
C2 C1 H1 119.32(15) . . ?
N1 C1 H1 119.32(12) . . ?
N1 C1 C2 121.4(2) . . ?
H2 C2 C1 120.46(15) . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 H2 120.46(16) . . ?
H3 C3 C2 119.53(16) . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H3 119.53(16) . . ?
H4 C4 C3 121.40(16) . . ?
C5 C4 C3 117.2(2) . . ?
C5 C4 H4 121.40(13) . . ?
N1 C5 C4 121.79(19) . . ?
N2 C5 C4 130.7(2) . . ?
N2 C5 N1 107.44(17) . . ?
C7 C6 H6 118.93(14) . . ?
N3 C6 H6 118.93(13) . . ?
N3 C6 C7 122.1(2) . . ?
C8 C7 C6 120.3(2) . . ?
C20 C7 C6 120.6(2) . . ?
C20 C7 C8 119.1(2) . . ?
H8 C8 C7 119.04(15) . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 H8 119.0(2) . . ?
H9 C9 C8 119.5(2) . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.51(18) . . ?
C11 C10 C9 121.7(4) . . ?
C21 C10 C9 119.0(3) . . ?
C21 C10 C11 119.2(3) . . ?
H11 C11 C10 119.8(3) . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8(3) . . ?
H12 C12 C11 118.7(3) . . ?
C13 C12 C11 122.6(3) . . ?
C13 C12 H12 118.71(19) . . ?
C14 C13 C12 124.7(4) . . ?
C22 C13 C12 118.5(3) . . ?
C22 C13 C14 116.8(5) . . ?
H14 C14 C13 118.7(3) . . ?
C15 C14 C13 122.6(4) . . ?
C15 C14 H14 118.7(2) . . ?
H15 C15 C14 119.3(2) . . ?
C16 C15 C14 121.4(4) . . ?
C16 C15 H15 119.3(3) . . ?
H16 C16 C15 120.6(3) . . ?
C17 C16 C15 118.9(5) . . ?
C17 C16 H16 120.6(3) . . ?
C18 C17 C16 120.6(4) . . ?
C22 C17 C16 120.3(4) . . ?
C22 C17 C18 119.1(3) . . ?
H18 C18 C17 119.7(2) . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7(2) . . ?
H19 C19 C18 119.1(2) . . ?
C20 C19 C18 121.7(3) . . ?
C20 C19 H19 119.15(15) . . ?
C19 C20 C7 123.3(2) . . ?
C21 C20 C7 118.2(3) . . ?
C21 C20 C19 118.5(2) . . ?
C20 C21 C10 120.8(3) . . ?
C22 C21 C10 120.2(3) . . ?
C22 C21 C20 119.1(3) . . ?
C17 C22 C13 119.9(3) . . ?
C21 C22 C13 119.1(4) . . ?
C21 C22 C17 121.0(3) . . ?
C29 C24 C25 118.57(19) . . ?
P1 C24 C25 119.33(16) . . ?
P1 C24 C29 122.09(16) . . ?
H25 C25 C24 119.68(13) . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 H25 119.68(15) . . ?
H26 C26 C25 119.98(15) . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26 119.98(14) . . ?
H27 C27 C26 120.04(14) . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.04(13) . . ?
H28 C28 C27 119.81(13) . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.81(14) . . ?
C28 C29 C24 120.4(2) . . ?
H29 C29 C24 119.79(12) . . ?
H29 C29 C28 119.79(13) . . ?
C35 C30 C31 118.34(19) . . ?
P1 C30 C31 120.57(16) . . ?
P1 C30 C35 120.63(16) . . ?
H31 C31 C30 119.66(12) . . ?
C32 C31 C30 120.7(2) . . ?
C32 C31 H31 119.66(14) . . ?
H32 C32 C31 119.95(14) . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 119.95(14) . . ?
H33 C33 C32 119.96(14) . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 119.96(16) . . ?
H34 C34 C33 119.90(16) . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H34 119.90(15) . . ?
C34 C35 C30 120.6(2) . . ?
H35 C35 C30 119.71(13) . . ?
H35 C35 C34 119.71(15) . . ?
C41 C36 C37 118.8(2) . . ?
P1 C36 C37 123.17(17) . . ?
P1 C36 C41 118.02(16) . . ?
H37 C37 C36 119.70(13) . . ?
C38 C37 C36 120.6(2) . . ?
C38 C37 H37 119.70(17) . . ?
H38 C38 C37 119.87(17) . . ?
C39 C38 C37 120.3(3) . . ?
C39 C38 H38 119.87(16) . . ?
H39 C39 C38 120.01(16) . . ?
C40 C39 C38 120.0(2) . . ?
C40 C39 H39 120.01(16) . . ?
H40 C40 C39 119.97(16) . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40 119.97(16) . . ?
C40 C41 C36 120.3(2) . . ?
H41 C41 C36 119.86(13) . . ?
H41 C41 C40 119.86(16) . . ?
C5 N1 C1 119.60(18) . . ?
Ru1 N1 C1 145.98(15) . . ?
Ru1 N1 C5 94.39(12) . . ?
N3 N2 C5 118.02(16) . . ?
Ru1 N2 C5 96.59(12) . . ?
Ru1 N2 N3 145.34(13) . . ?
N2 N3 C6 115.77(18) . . ?
C30 P1 C24 103.11(9) . . ?
C36 P1 C24 101.87(9) . . ?
C36 P1 C30 104.68(10) . . ?
Ru1 P1 C24 118.58(7) . . ?
Ru1 P1 C30 111.41(7) . . ?
Ru1 P1 C36 115.53(7) . . ?
C42 P2 Ru1 116.13(12) . . ?
C48 P2 Ru1 111.91(16) . . ?
C48 P2 C42 100.02(19) . . ?
C54 P2 Ru1 114.4(2) . . ?
C54 P2 C42 111.1(3) . . ?
C54 P2 C48 101.2(2) . . ?
C70 P2 Ru1 114.7(2) . . ?
C70 P2 C42 100.3(3) . . ?
C70 P2 C48 112.5(3) . . ?
C70 P2 C54 13.9(4) . . ?
C74 P2 Ru1 120.30(17) . . ?
C74 P2 C42 8.3(3) . . ?
C74 P2 C48 103.8(2) . . ?
C74 P2 C54 103.0(3) . . ?
C74 P2 C70 91.9(3) . . ?
C75 P2 Ru1 109.5(3) . . ?
C75 P2 C42 106.0(3) . . ?
C75 P2 C48 6.2(3) . . ?
C75 P2 C54 97.6(3) . . ?
C75 P2 C70 109.5(3) . . ?
C75 P2 C74 109.6(3) . . ?
C1B P2 Ru1 125.1(3) . . ?
C1B P2 C42 98.3(3) . . ?
C1B P2 C48 101.7(4) . . ?
C1B P2 C54 13.1(4) . . ?
C1B P2 C70 11.7(4) . . ?
C1B P2 C74 90.2(4) . . ?
C1B P2 C75 99.3(4) . . ?
C82 P2 Ru1 112.5(3) . . ?
C82 P2 C42 99.1(4) . . ?
C82 P2 C48 0.9(4) . . ?
C82 P2 C54 101.5(4) . . ?
C82 P2 C70 112.6(4) . . ?
C82 P2 C74 102.8(4) . . ?
C82 P2 C75 7.0(5) . . ?
C82 P2 C1B 101.8(5) . . ?
N1 Ru1 Cl1 100.28(6) . . y
N2 Ru1 Cl1 161.80(6) . . y
N2 Ru1 N1 61.57(6) . . y
P1 Ru1 Cl1 91.30(3) . . y
P1 Ru1 N1 89.28(5) . . y
P1 Ru1 N2 89.89(5) . . y
P2 Ru1 Cl1 87.00(4) . . y
P2 Ru1 N1 89.40(5) . . y
P2 Ru1 N2 91.21(5) . . y
P2 Ru1 P1 177.634(18) . . y
C76 Ru1 Cl1 3.6(4) . . y
C76 Ru1 N1 103.9(4) . . y
C76 Ru1 N2 165.4(4) . . y
C76 Ru1 P1 91.1(5) . . y
C76 Ru1 P2 87.3(5) . . y
Cl2 Ru1 Cl1 99.57(10) . . y
Cl2 Ru1 N1 159.99(10) . . y
Cl2 Ru1 N2 98.63(10) . . y
Cl2 Ru1 P1 87.72(10) . . y
Cl2 Ru1 P2 94.19(10) . . y
Cl2 Ru1 C76 95.9(4) . . y
C23 Ru1 Cl1 97.08(16) . . y
C23 Ru1 N1 162.64(16) . . y
C23 Ru1 N2 101.07(16) . . y
C23 Ru1 P1 90.76(16) . . y
C23 Ru1 P2 91.08(16) . . y
C23 Ru1 C76 93.5(5) . . y
C23 Ru1 Cl2 3.9(2) . . y
C43 C42 P2 121.2 . . ?
C46 C42 P2 118.6 . . ?
C46 C42 C43 120.0 . . ?
H43 C43 C42 120.00(14) . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.00(14) . . ?
H44 C44 C43 120.00(14) . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.00(14) . . ?
H45 C45 C44 120.00(14) . . ?
C47 C45 C44 120.0 . . ?
C47 C45 H45 120.00(14) . . ?
H47 C47 C45 120.00(14) . . ?
C46 C47 C45 120.0 . . ?
C46 C47 H47 120.00(14) . . ?
C47 C46 C42 120.0 . . ?
H46 C46 C42 120.00(14) . . ?
H46 C46 C47 120.00(14) . . ?
C64 C48 P2 120.9 . . ?
C60 C48 P2 118.9 . . ?
C60 C48 C64 120.0 . . ?
H64 C64 C48 120.00(16) . . ?
C63 C64 C48 120.0 . . ?
C63 C64 H64 120.00(16) . . ?
H63 C63 C64 120.00(16) . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.00(16) . . ?
H62 C62 C63 120.00(16) . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.00(16) . . ?
H61 C61 C62 120.00(16) . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.00(16) . . ?
C61 C60 C48 120.0 . . ?
H60 C60 C48 120.00(16) . . ?
H60 C60 C61 120.00(16) . . ?
C55 C54 P2 113.7 . . ?
C59 C54 P2 126.2 . . ?
C59 C54 C55 120.0 . . ?
H55 C55 C54 120.0(2) . . ?
C58 C55 C54 120.0 . . ?
C58 C55 H55 120.0(2) . . ?
H58 C58 C55 120.0(2) . . ?
C56 C58 C55 120.0 . . ?
C56 C58 H58 120.0(2) . . ?
H56 C56 C58 120.0(2) . . ?
C57 C56 C58 120.0 . . ?
C57 C56 H56 120.0(2) . . ?
H57 C57 C56 120.0(2) . . ?
C59 C57 C56 120.0 . . ?
C59 C57 H57 120.0(2) . . ?
C57 C59 C54 120.0 . . ?
H59 C59 C54 120.0(2) . . ?
H59 C59 C57 120.0(2) . . ?
C71 C70 P2 117.2 . . ?
CXF C70 P2 122.6 . . ?
CXF C70 C71 120.0 . . ?
H71 C71 C70 120.0(2) . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0(2) . . ?
H72 C72 C71 120.0(2) . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0(2) . . ?
H73 C73 C72 120.0(2) . . ?
CXE C73 C72 120.0 . . ?
CXE C73 H73 120.0(2) . . ?
HXE CXE C73 120.0(2) . . ?
CXF CXE C73 120.0 . . ?
CXF CXE HXE 120.0(2) . . ?
CXE CXF C70 120.0 . . ?
HXF CXF C70 120.0(2) . . ?
HXF CXF CXE 120.0(2) . . ?
C67 C74 P2 119.8 . . ?
C68 C74 P2 120.2 . . ?
C68 C74 C67 120.0 . . ?
H67 C67 C74 120.00(17) . . ?
C66 C67 C74 120.0 . . ?
C66 C67 H67 120.00(17) . . ?
H66 C66 C67 120.00(17) . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.00(17) . . ?
H65 C65 C66 120.00(17) . . ?
C69 C65 C66 120.0 . . ?
C69 C65 H65 120.00(17) . . ?
H69 C69 C65 120.00(17) . . ?
C68 C69 C65 120.0 . . ?
C68 C69 H69 120.00(17) . . ?
C69 C68 C74 120.0 . . ?
H68 C68 C74 120.00(17) . . ?
H68 C68 C69 120.00(17) . . ?
C50 C75 P2 119.3 . . ?
C52 C75 P2 120.4 . . ?
C52 C75 C50 120.0 . . ?
H50 C50 C75 120.00(17) . . ?
C51 C50 C75 120.0 . . ?
C51 C50 H50 120.00(17) . . ?
H51 C51 C50 120.00(17) . . ?
C49 C51 C50 120.0 . . ?
C49 C51 H51 120.00(17) . . ?
H49 C49 C51 120.00(17) . . ?
C53 C49 C51 120.0 . . ?
C53 C49 H49 120.00(17) . . ?
H53 C53 C49 120.00(17) . . ?
C52 C53 C49 120.0 . . ?
C52 C53 H53 120.00(17) . . ?
C53 C52 C75 120.0 . . ?
H52 C52 C75 120.00(17) . . ?
H52 C52 C53 120.00(17) . . ?
C78 C77 H77 120.0 . . ?
C1B C77 H77 120.0 . . ?
C1B C77 C78 120.0 . . ?
H78 C78 C77 120.0(3) . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0(3) . . ?
H79 C79 C78 120.0(3) . . ?
CXD C79 C78 120.0 . . ?
CXD C79 H79 120.0(3) . . ?
HXD CXD C79 120.0(3) . . ?
C1A CXD C79 120.0 . . ?
C1A CXD HXD 120.0(3) . . ?
H1A C1A CXD 120.0(3) . . ?
C1B C1A CXD 120.0 . . ?
C1B C1A H1A 120.0(3) . . ?
C77 C1B P2 123.2(6) . . ?
C1A C1B P2 116.6(6) . . ?
C1A C1B C77 120.0 . . ?
O2 C76 Ru1 174.7(15) . . ?
O1 C23 Ru1 174.9(6) . . ?
C81 C80 H80 120.0 . . ?
C1E C80 H80 120.0 . . ?
C1E C80 C81 120.0 . . ?
H81 C81 C80 120.0(3) . . ?
C82 C81 C80 120.0 . . ?
C82 C81 H81 120.0(3) . . ?
C81 C82 P2 121.4(6) . . ?
C1C C82 P2 118.4(6) . . ?
C1C C82 C81 120.0 . . ?
H1C C1C C82 120.0(3) . . ?
C1D C1C C82 120.0 . . ?
C1D C1C H1C 120.0(3) . . ?
H1D C1D C1C 120.0(3) . . ?
C1E C1D C1C 120.000000000(16) . . ?
C1E C1D H1D 120.0(3) . . ?
C1D C1E C80 120.000000000(14) . . ?
H1E C1E C80 120.0(3) . . ?
H1E C1E C1D 120.0(3) . . ?
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
C1 H1 0.9300 . y
C1 C2 1.365(4) . y
C1 N1 1.330(3) . y
C2 H2 0.9300 . y
C2 C3 1.381(4) . y
C3 H3 0.9300 . y
C3 C4 1.366(4) . y
C4 H4 0.9300 . y
C4 C5 1.389(3) . y
C5 N1 1.358(2) . y
C5 N2 1.342(2) . y
C6 H6 0.9300 . y
C6 C7 1.449(3) . y
C6 N3 1.286(3) . y
C7 C8 1.398(4) . y
C7 C20 1.413(3) . y
C8 H8 0.9300 . y
C8 C9 1.368(4) . y
C9 H9 0.9300 . y
C9 C10 1.391(5) . y
C10 C11 1.433(4) . y
C10 C21 1.398(5) . y
C11 H11 0.9300 . y
C11 C12 1.339(6) . y
C12 H12 0.9300 . y
C12 C13 1.401(6) . y
C13 C14 1.401(6) . y
C13 C22 1.438(5) . y
C14 H14 0.9300 . y
C14 C15 1.360(7) . y
C15 H15 0.9300 . y
C15 C16 1.377(7) . y
C16 H16 0.9300 . y
C16 C17 1.413(4) . y
C17 C18 1.438(5) . y
C17 C22 1.403(5) . y
C18 H18 0.9300 . y
C18 C19 1.353(4) . y
C19 H19 0.9300 . y
C19 C20 1.431(4) . y
C20 C21 1.440(4) . y
C21 C22 1.416(4) . y
C24 C25 1.380(3) . y
C24 C29 1.382(3) . y
C24 P1 1.8340(19) . y
C25 H25 0.9300 . y
C25 C26 1.386(3) . y
C26 H26 0.9300 . y
C26 C27 1.373(4) . y
C27 H27 0.9300 . y
C27 C28 1.360(3) . y
C28 H28 0.9300 . y
C28 C29 1.389(3) . y
C29 H29 0.9300 . y
C30 C31 1.393(3) . y
C30 C35 1.384(3) . y
C30 P1 1.822(2) . y
C31 H31 0.9300 . y
C31 C32 1.379(3) . y
C32 H32 0.9300 . y
C32 C33 1.367(4) . y
C33 H33 0.9300 . y
C33 C34 1.374(4) . y
C34 H34 0.9300 . y
C34 C35 1.380(3) . y
C35 H35 0.9300 . y
C36 C37 1.387(3) . y
C36 C41 1.387(3) . y
C36 P1 1.833(2) . y
C37 H37 0.9300 . y
C37 C38 1.379(3) . y
C38 H38 0.9300 . y
C38 C39 1.374(4) . y
C39 H39 0.9300 . y
C39 C40 1.375(4) . y
C40 H40 0.9300 . y
C40 C41 1.389(3) . y
C41 H41 0.9300 . y
Cl1 Ru1 2.4220(9) . y
N1 Ru1 2.1447(16) . y
N2 N3 1.349(2) . y
N2 Ru1 2.1070(16) . y
P1 Ru1 2.3889(5) . y
P2 Ru1 2.3968(6) . y
P2 C42 1.894(3) . y
P2 C48 1.906(3) . y
P2 C54 1.834(5) . y
P2 C70 1.884(6) . y
P2 C74 1.753(4) . y
P2 C75 1.678(4) . y
P2 C1B 1.790(7) . y
P2 C82 1.941(8) . y
Ru1 C76 1.8171(19) . y
Ru1 Cl2 2.4180(17) . y
Ru1 C23 1.8165(16) . y
C42 C43 1.3900 . y
C42 C46 1.3900 . y
C43 H43 0.9300 . y
C43 C44 1.3900 . y
C44 H44 0.9300 . y
C44 C45 1.3900 . y
C45 H45 0.9300 . y
C45 C47 1.3900 . y
C47 H47 0.9300 . y
C47 C46 1.3900 . y
C46 H46 0.9300 . y
C48 C64 1.3900 . y
C48 C60 1.3900 . y
C64 H64 0.9300 . y
C64 C63 1.3900 . y
C63 H63 0.9300 . y
C63 C62 1.3900 . y
C62 H62 0.9300 . y
C62 C61 1.3900 . y
C61 H61 0.9300 . y
C61 C60 1.3900 . y
C60 H60 0.9300 . y
C54 C55 1.3900 . y
C54 C59 1.3900 . y
C55 H55 0.9300 . y
C55 C58 1.3900 . y
C58 H58 0.9300 . y
C58 C56 1.3900 . y
C56 H56 0.9300 . y
C56 C57 1.3900 . y
C57 H57 0.9300 . y
C57 C59 1.3900 . y
C59 H59 0.9300 . y
C70 C71 1.3900 . y
C70 CXF 1.3900 . y
C71 H71 0.9300 . y
C71 C72 1.3900 . y
C72 H72 0.9300 . y
C72 C73 1.3900 . y
C73 H73 0.9300 . y
C73 CXE 1.3900 . y
CXE HXE 0.9300 . y
CXE CXF 1.3900 . y
CXF HXF 0.9300 . y
C74 C67 1.3900 . y
C74 C68 1.3900 . y
C67 H67 0.9300 . y
C67 C66 1.3900 . y
C66 H66 0.9300 . y
C66 C65 1.3900 . y
C65 H65 0.9300 . y
C65 C69 1.3900 . y
C69 H69 0.9300 . y
C69 C68 1.3900 . y
C68 H68 0.9300 . y
C75 C50 1.3900 . y
C75 C52 1.3900 . y
C50 H50 0.9300 . y
C50 C51 1.3900 . y
C51 H51 0.9300 . y
C51 C49 1.3900 . y
C49 H49 0.9300 . y
C49 C53 1.3900 . y
C53 H53 0.9300 . y
C53 C52 1.3900 . y
C52 H52 0.9300 . y
C77 H77 0.9300 . y
C77 C78 1.3900 . y
C77 C1B 1.3900 . y
C78 H78 0.9300 . y
C78 C79 1.3900 . y
C79 H79 0.9300 . y
C79 CXD 1.3900 . y
CXD HXD 0.9300 . y
CXD C1A 1.3900 . y
C1A H1A 0.9300 . y
C1A C1B 1.3900 . y
O2 C76 1.152(2) . y
O1 C23 1.1507(17) . y
C80 H80 0.9300 . y
C80 C81 1.3900 . y
C80 C1E 1.3900 . y
C81 H81 0.9300 . y
C81 C82 1.3900 . y
C82 C1C 1.3900 . y
C1C H1C 0.9300 . y
C1C C1D 1.3900 . y
C1D H1D 0.9300 . y
C1D C1E 1.3900 . y
C1E H1E 0.9300 . y
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.9(5) . . . . ?
C1 N1 C5 C4 1.5(3) . . . . ?
C1 N1 C5 N2 179.4(2) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C3 C4 C5 N1 -0.4(4) . . . . ?
C3 C4 C5 N2 -177.8(3) . . . . ?
C4 C5 N1 Ru1 -177.1(3) . . . . ?
C4 C5 N2 N3 -1.4(4) . . . . ?
C4 C5 N2 Ru1 176.8(3) . . . . ?
C5 N2 N3 C6 171.8(2) . . . . ?
C6 C7 C8 C9 -179.6(4) . . . . ?
C6 C7 C20 C19 -0.5(4) . . . . ?
C6 C7 C20 C21 179.4(3) . . . . ?
C6 N3 N2 Ru1 -5.1(3) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C7 C20 C19 C18 -179.2(3) . . . . ?
C7 C20 C21 C10 0.4(4) . . . . ?
C7 C20 C21 C22 179.4(3) . . . . ?
C8 C9 C10 C11 179.7(4) . . . . ?
C8 C9 C10 C21 0.3(5) . . . . ?
C9 C10 C11 C12 -179.9(4) . . . . ?
C9 C10 C21 C20 -0.5(4) . . . . ?
C9 C10 C21 C22 -179.5(3) . . . . ?
C10 C11 C12 C13 -1.0(5) . . . . ?
C10 C21 C20 C19 -179.7(3) . . . . ?
C10 C21 C22 C13 -0.2(4) . . . . ?
C10 C21 C22 C17 178.5(3) . . . . ?
C11 C12 C13 C14 -176.6(4) . . . . ?
C11 C12 C13 C22 1.9(5) . . . . ?
C12 C13 C14 C15 178.1(4) . . . . ?
C12 C13 C22 C17 -179.9(3) . . . . ?
C12 C13 C22 C21 -1.3(4) . . . . ?
C13 C14 C15 C16 1.1(5) . . . . ?
C13 C22 C17 C16 2.3(3) . . . . ?
C13 C22 C17 C18 -179.9(3) . . . . ?
C13 C22 C21 C20 -179.2(3) . . . . ?
C14 C15 C16 C17 -0.1(5) . . . . ?
C15 C16 C17 C18 -179.4(3) . . . . ?
C15 C16 C17 C22 -1.6(4) . . . . ?
C16 C17 C18 C19 176.5(3) . . . . ?
C16 C17 C22 C21 -176.3(3) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C17 C22 C21 C20 -0.5(3) . . . . ?
C18 C19 C20 C21 0.9(4) . . . . ?
C19 C20 C21 C22 -0.7(3) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C24 C29 C28 C27 0.5(3) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C26 C27 C28 C29 -0.9(3) . . . . ?
C30 C31 C32 C33 -0.2(3) . . . . ?
C30 C35 C34 C33 0.2(4) . . . . ?
C31 C32 C33 C34 0.8(4) . . . . ?
C32 C33 C34 C35 -0.8(4) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C36 C41 C40 C39 0.0(3) . . . . ?
C37 C38 C39 C40 1.2(3) . . . . ?
C38 C39 C40 C41 -1.2(3) . . . . ?
P2 C42 C43 C44 -174.74(11) . . . . ?
P2 C42 C46 C47 174.88(11) . . . . ?
P2 C48 C64 C63 -174.86(12) . . . . ?
P2 C48 C60 C61 174.97(12) . . . . ?
P2 C54 C55 C58 178.5(2) . . . . ?
P2 C54 C59 C57 -178.3(2) . . . . ?
P2 C70 C71 C72 175.39(19) . . . . ?
P2 C70 CXF CXE -175.14(19) . . . . ?
P2 C74 C67 C66 179.63(17) . . . . ?
P2 C74 C68 C69 -179.63(17) . . . . ?
P2 C75 C50 C51 174.73(19) . . . . ?
P2 C75 C52 C53 -174.67(19) . . . . ?
P2 C1B C77 C78 -175.8(3) . . . . ?
P2 C1B C1A CXD 176.1(3) . . . . ?
P2 C82 C81 C80 -174.1(3) . . . . ?
P2 C82 C1C C1D 174.3(3) . . . . ?
C42 C43 C44 C45 0.0(3) . . . . ?
C42 C46 C47 C45 -0.0(3) . . . . ?
C43 C44 C45 C47 -0.0(3) . . . . ?
C44 C45 C47 C46 0.0(4) . . . . ?
C48 C64 C63 C62 0.0(4) . . . . ?
C48 C60 C61 C62 -0.0(4) . . . . ?
C64 C63 C62 C61 -0.0(4) . . . . ?
C63 C62 C61 C60 0.0(4) . . . . ?
C54 C55 C58 C56 -0.0(7) . . . . ?
C54 C59 C57 C56 0.0(6) . . . . ?
C55 C58 C56 C57 0.0(6) . . . . ?
C58 C56 C57 C59 -0.0(6) . . . . ?
C70 C71 C72 C73 -0.0(7) . . . . ?
C70 CXF CXE C73 0.0(7) . . . . ?
C71 C72 C73 CXE 0.0(7) . . . . ?
C72 C73 CXE CXF -0.0(6) . . . . ?
C74 C67 C66 C65 0.0(5) . . . . ?
C74 C68 C69 C65 -0.0(4) . . . . ?
C67 C66 C65 C69 0.0(4) . . . . ?
C66 C65 C69 C68 -0.0(5) . . . . ?
C75 C50 C51 C49 -0.0(6) . . . . ?
C75 C52 C53 C49 -0.0(6) . . . . ?
C50 C51 C49 C53 -0.0(6) . . . . ?
C51 C49 C53 C52 0.0(6) . . . . ?
C77 C78 C79 CXD -0.0(8) . . . . ?
C77 C1B C1A CXD -0.0(9) . . . . ?
C78 C79 CXD C1A 0.0(9) . . . . ?
C79 CXD C1A C1B -0.0(8) . . . . ?
C80 C81 C82 C1C 0.0(8) . . . . ?
C80 C1E C1D C1C 0.0(11) . . . . ?
C81 C82 C1C C1D -0.0(11) . . . . ?
C82 C1C C1D C1E -0.0(10) . . . . ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Ru1 Cl1 1 2
Ru1 C76 1 3
Ru1 Cl2 1 2
Ru1 C23 1 3
O2 C76 1 1
O1 C23 1 1
loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0010 1.1514 0.0007 0.0007
2 0.0010 2.4200 0.0020 0.0020
3 0.0010 1.8168 0.0003 0.0003
