# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
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data_2
_database_code_depnum_ccdc_archive 'CCDC 1887301'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record
;
2019-11-30 deposited with the CCDC. 2019-12-13 downloaded from the CCDC.
;
_audit_creation_date 2019-11-08
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r5830)
;
_shelx_SHELXL_version_number 2018/3
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C61 H44 Cl N3 O P2 Ru S, C H2 Cl2'
_chemical_formula_sum 'C62 H46 Cl3 N3 O P2 Ru S'
_chemical_formula_weight 1150.44
_chemical_melting_point ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_H-M_alt 'P -1'
_space_group_name_Hall '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 12.4913(5)
_cell_length_b 13.6943(5)
_cell_length_c 17.6253(7)
_cell_angle_alpha 74.404(2)
_cell_angle_beta 83.684(2)
_cell_angle_gamma 67.309(2)
_cell_volume 2679.13(19)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 45515
_cell_measurement_temperature 296(2)
_cell_measurement_theta_max 27.525
_cell_measurement_theta_min 1.767
_shelx_estimated_absorpt_T_max ?
_shelx_estimated_absorpt_T_min ?
_exptl_absorpt_coefficient_mu 0.587
_exptl_absorpt_correction_T_max 0.971
_exptl_absorpt_correction_T_min 0.932
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details sadabs
_exptl_absorpt_special_details ?
_exptl_crystal_colour orange
_exptl_crystal_colour_primary orange
_exptl_crystal_density_diffrn 1.426
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 1176
_exptl_crystal_size_max 0.2
_exptl_crystal_size_mid 0.1
_exptl_crystal_size_min 0.05
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0366
_diffrn_reflns_av_unetI/netI 0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_l_max 22
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 45515
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.525
_diffrn_reflns_theta_min 1.767
_diffrn_ambient_temperature 296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type 'CCD area-detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source ?
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 9891
_reflns_number_total 12246
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection 'Bruker AXS SMART APEX II'
_computing_data_reduction 'SAINT v8.34A (Bruker, 2013)'
_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 'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max 0.782
_refine_diff_density_min -0.668
_refine_diff_density_rms 0.066
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.028
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 685
_refine_ls_number_reflns 12246
_refine_ls_number_restraints 6
_refine_ls_R_factor_all 0.0531
_refine_ls_R_factor_gt 0.0398
_refine_ls_restrained_S_all 1.028
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+1.1654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1012
_refine_ls_wR_factor_ref 0.1098
_refine_special_details ?
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
Cl1
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Cl1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C63) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
Fixed Sof: C6(0.5) H6A(0.5) H6B(0.5) Cl2(0.5) Cl3(0.5) Cl4(0.5) Cl5(0.5)
C63(0.5) H63A(0.5) H63B(0.5)
5.a Secondary CH2 refined with riding coordinates:
C6(H6A,H6B), C63(H63A,H63B)
5.b Aromatic/amide H refined with riding coordinates:
C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C13(H13),
C14(H14), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C27(H27), C28(H28),
C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36),
C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46),
C47(H47), C48(H48), C49(H49), C51(H51), C52(H52), C53(H53), C54(H54),
C55(H55), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3172(2) 0.77052(19) 0.00222(14) 0.0345(5) Uani 1 1 d . . . . .
C2 C 0.2511(3) 0.8608(2) -0.05472(16) 0.0470(7) Uani 1 1 d . . . . .
H2 H 0.178864 0.908195 -0.042289 0.056 Uiso 1 1 calc R U . . .
C3 C 0.2960(3) 0.8776(3) -0.12985(18) 0.0611(9) Uani 1 1 d . . . . .
H3 H 0.253001 0.937188 -0.168669 0.073 Uiso 1 1 calc R U . . .
C4 C 0.4035(3) 0.8080(3) -0.14898(18) 0.0667(9) Uani 1 1 d . . . . .
H4 H 0.431506 0.821981 -0.200263 0.080 Uiso 1 1 calc R U . . .
C5 C 0.4701(3) 0.7183(3) -0.09361(18) 0.0546(7) Uani 1 1 d . . . . .
H5 H 0.542053 0.671147 -0.106764 0.066 Uiso 1 1 calc R U . . .
C62 C 0.4260(2) 0.7007(2) -0.01748(15) 0.0406(6) Uani 1 1 d . . . . .
C7 C 0.36240(19) 0.64517(18) 0.11715(14) 0.0308(5) Uani 1 1 d . . . . .
C8 C 0.3716(2) 0.4798(2) 0.30311(15) 0.0385(6) Uani 1 1 d . . . . .
H8 H 0.303564 0.524048 0.323025 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4418(2) 0.3744(2) 0.35282(15) 0.0398(6) Uani 1 1 d . . . . .
C10 C 0.5549(2) 0.3199(2) 0.33013(17) 0.0508(7) Uani 1 1 d . . . . .
H10 H 0.584868 0.352013 0.283881 0.061 Uiso 1 1 calc R U . . .
C11 C 0.6234(3) 0.2197(2) 0.37448(18) 0.0566(8) Uani 1 1 d . . . . .
H11 H 0.698622 0.185472 0.357651 0.068 Uiso 1 1 calc R U . . .
C12 C 0.5821(3) 0.1686(2) 0.44426(17) 0.0479(7) Uani 1 1 d . . . . .
C13 C 0.6519(3) 0.0646(2) 0.4918(2) 0.0612(8) Uani 1 1 d . . . . .
H13 H 0.727811 0.029818 0.476273 0.073 Uiso 1 1 calc R U . . .
C14 C 0.6100(3) 0.0166(3) 0.5580(2) 0.0659(9) Uani 1 1 d . . . . .
H14 H 0.657408 -0.051179 0.587340 0.079 Uiso 1 1 calc R U . . .
C15 C 0.4958(3) 0.0661(3) 0.58447(17) 0.0591(9) Uani 1 1 d . . . . .
C16 C 0.4492(5) 0.0182(3) 0.6528(2) 0.0817(12) Uani 1 1 d . . . . .
H16 H 0.495457 -0.049023 0.683572 0.098 Uiso 1 1 calc R U . . .
C17 C 0.3385(5) 0.0667(4) 0.6758(2) 0.0944(15) Uani 1 1 d . . . . .
H17 H 0.310144 0.031804 0.721635 0.113 Uiso 1 1 calc R U . . .
C18 C 0.2669(4) 0.1667(4) 0.6327(2) 0.0840(12) Uani 1 1 d . . . . .
H18 H 0.191005 0.198599 0.649348 0.101 Uiso 1 1 calc R U . . .
C19 C 0.3084(3) 0.2202(3) 0.56388(18) 0.0595(8) Uani 1 1 d . . . . .
C20 C 0.2397(3) 0.3239(3) 0.51724(19) 0.0662(9) Uani 1 1 d . . . . .
H20 H 0.163931 0.358363 0.533158 0.079 Uiso 1 1 calc R U . . .
C21 C 0.2806(3) 0.3740(3) 0.45084(18) 0.0546(7) Uani 1 1 d . . . . .
H21 H 0.232423 0.442069 0.422291 0.066 Uiso 1 1 calc R U . . .
C22 C 0.3963(2) 0.3254(2) 0.42292(15) 0.0401(6) Uani 1 1 d . . . . .
C23 C 0.4674(2) 0.2214(2) 0.46850(15) 0.0403(6) Uani 1 1 d . . . . .
C24 C 0.4235(3) 0.1698(2) 0.53913(16) 0.0483(7) Uani 1 1 d . . . . .
C25 C 0.0912(2) 0.6923(2) 0.2766(2) 0.0447(7) Uani 1 1 d . . . . .
C26 C 0.3000(2) 0.9256(2) 0.16758(16) 0.0400(6) Uani 1 1 d . . . . .
C27 C 0.2546(3) 0.9786(2) 0.09270(17) 0.0467(6) Uani 1 1 d . . . . .
H27 H 0.191501 0.968386 0.077469 0.056 Uiso 1 1 calc R U . . .
C28 C 0.3021(3) 1.0466(2) 0.0404(2) 0.0600(8) Uani 1 1 d . . . . .
H28 H 0.271502 1.081253 -0.009844 0.072 Uiso 1 1 calc R U . . .
C29 C 0.3948(3) 1.0627(3) 0.0631(2) 0.0686(10) Uani 1 1 d . . . . .
H29 H 0.426585 1.108654 0.028046 0.082 Uiso 1 1 calc R U . . .
C30 C 0.4401(3) 1.0118(3) 0.1366(3) 0.0685(10) Uani 1 1 d . . . . .
H30 H 0.502918 1.022882 0.151414 0.082 Uiso 1 1 calc R U . . .
C31 C 0.3930(3) 0.9433(2) 0.1896(2) 0.0549(7) Uani 1 1 d . . . . .
H31 H 0.423801 0.909320 0.239925 0.066 Uiso 1 1 calc R U . . .
C32 C 0.1241(2) 0.9339(2) 0.28753(16) 0.0410(6) Uani 1 1 d . . . . .
C33 C 0.0110(3) 0.9411(3) 0.2980(2) 0.0606(8) Uani 1 1 d . . . . .
H33 H -0.014639 0.900284 0.275174 0.073 Uiso 1 1 calc R U . . .
C34 C -0.0654(3) 1.0089(3) 0.3424(3) 0.0790(11) Uani 1 1 d . . . . .
H34 H -0.141673 1.012614 0.349432 0.095 Uiso 1 1 calc R U . . .
C35 C -0.0296(3) 1.0698(3) 0.3756(2) 0.0785(11) Uani 1 1 d . . . . .
H35 H -0.080291 1.113511 0.406595 0.094 Uiso 1 1 calc R U . . .
C36 C 0.0809(3) 1.0661(3) 0.3632(3) 0.0823(12) Uani 1 1 d . . . . .
H36 H 0.105187 1.109207 0.384549 0.099 Uiso 1 1 calc R U . . .
C37 C 0.1576(3) 0.9992(3) 0.3191(2) 0.0663(9) Uani 1 1 d . . . . .
H37 H 0.232790 0.998277 0.310708 0.080 Uiso 1 1 calc R U . . .
C38 C 0.3393(2) 0.7524(2) 0.30946(15) 0.0385(6) Uani 1 1 d . . . . .
C39 C 0.4518(2) 0.6989(2) 0.2865(2) 0.0545(7) Uani 1 1 d . . . . .
H39 H 0.470908 0.710428 0.233226 0.065 Uiso 1 1 calc R U . . .
C40 C 0.5359(3) 0.6291(3) 0.3407(3) 0.0736(11) Uani 1 1 d . . . . .
H40 H 0.611321 0.594671 0.324268 0.088 Uiso 1 1 calc R U . . .
C41 C 0.5074(4) 0.6107(3) 0.4191(3) 0.0809(13) Uani 1 1 d . . . . .
H41 H 0.563966 0.563708 0.456232 0.097 Uiso 1 1 calc R U . . .
C42 C 0.3972(4) 0.6607(3) 0.4430(2) 0.0766(11) Uani 1 1 d . . . . .
H42 H 0.378584 0.647371 0.496420 0.092 Uiso 1 1 calc R U . . .
C43 C 0.3118(3) 0.7317(3) 0.38830(18) 0.0571(8) Uani 1 1 d . . . . .
H43 H 0.236205 0.765078 0.405034 0.068 Uiso 1 1 calc R U . . .
C44 C 0.1012(2) 0.6700(2) 0.01174(15) 0.0374(5) Uani 1 1 d . . . . .
C45 C 0.0148(3) 0.7566(3) -0.03442(18) 0.0555(8) Uani 1 1 d . . . . .
H45 H -0.052666 0.795238 -0.010541 0.067 Uiso 1 1 calc R U . . .
C46 C 0.0269(3) 0.7863(3) -0.1145(2) 0.0684(9) Uani 1 1 d . . . . .
H46 H -0.032480 0.844229 -0.144400 0.082 Uiso 1 1 calc R U . . .
C47 C 0.1268(3) 0.7307(3) -0.15130(19) 0.0648(9) Uani 1 1 d . . . . .
H47 H 0.134251 0.750148 -0.205816 0.078 Uiso 1 1 calc R U . . .
C48 C 0.2151(3) 0.6462(3) -0.10637(18) 0.0571(8) Uani 1 1 d . . . . .
H48 H 0.282934 0.608971 -0.130580 0.068 Uiso 1 1 calc R U . . .
C49 C 0.2033(2) 0.6168(2) -0.02593(16) 0.0440(6) Uani 1 1 d . . . . .
H49 H 0.264115 0.560717 0.003912 0.053 Uiso 1 1 calc R U . . .
C50 C 0.1477(2) 0.4879(2) 0.15085(16) 0.0395(6) Uani 1 1 d . . . . .
C51 C 0.1650(3) 0.4202(2) 0.1009(2) 0.0577(8) Uani 1 1 d . . . . .
H51 H 0.147954 0.450607 0.047666 0.069 Uiso 1 1 calc R U . . .
C52 C 0.2074(3) 0.3079(3) 0.1296(3) 0.0754(11) Uani 1 1 d . . . . .
H52 H 0.218692 0.263324 0.095527 0.090 Uiso 1 1 calc R U . . .
C53 C 0.2327(4) 0.2623(3) 0.2076(3) 0.0779(11) Uani 1 1 d . . . . .
H53 H 0.262020 0.186787 0.226493 0.093 Uiso 1 1 calc R U . . .
C54 C 0.2151(4) 0.3271(3) 0.2575(2) 0.0768(11) Uani 1 1 d . . . . .
H54 H 0.231204 0.296056 0.310813 0.092 Uiso 1 1 calc R U . . .
C55 C 0.1732(3) 0.4398(2) 0.22914(19) 0.0575(8) Uani 1 1 d . . . . .
H55 H 0.162099 0.483517 0.263772 0.069 Uiso 1 1 calc R U . . .
C56 C -0.0699(2) 0.6640(2) 0.13151(16) 0.0402(6) Uani 1 1 d . . . . .
C57 C -0.1429(2) 0.7366(3) 0.17259(19) 0.0531(7) Uani 1 1 d . . . . .
H57 H -0.112867 0.771742 0.197985 0.064 Uiso 1 1 calc R U . . .
C58 C -0.2613(3) 0.7578(3) 0.1765(2) 0.0702(10) Uani 1 1 d . . . . .
H58 H -0.309687 0.806374 0.205096 0.084 Uiso 1 1 calc R U . . .
C59 C -0.3069(3) 0.7085(3) 0.1390(2) 0.0678(10) Uani 1 1 d . . . . .
H59 H -0.386466 0.724938 0.140364 0.081 Uiso 1 1 calc R U . . .
C60 C -0.2355(3) 0.6347(4) 0.0994(2) 0.0792(12) Uani 1 1 d . . . . .
H60 H -0.266269 0.599719 0.074380 0.095 Uiso 1 1 calc R U . . .
C61 C -0.1174(3) 0.6116(3) 0.0963(2) 0.0699(10) Uani 1 1 d . . . . .
H61 H -0.069194 0.559833 0.070076 0.084 Uiso 1 1 calc R U . . .
Cl1 Cl 0.00664(7) 0.89856(6) 0.11723(5) 0.0603(2) Uani 1 1 d . . . . .
N1 N 0.28389(17) 0.73844(15) 0.07939(11) 0.0326(4) Uani 1 1 d . . . . .
N2 N 0.32923(17) 0.60805(15) 0.18994(12) 0.0336(4) Uani 1 1 d . . . . .
N3 N 0.40338(17) 0.51147(16) 0.23219(12) 0.0358(4) Uani 1 1 d . . . . .
O1 O 0.0574(2) 0.6672(2) 0.32815(16) 0.0685(6) Uani 1 1 d . . . . .
P1 P 0.23029(5) 0.83943(5) 0.23460(4) 0.03183(14) Uani 1 1 d . . . . .
P2 P 0.08563(5) 0.63737(5) 0.11870(4) 0.03189(14) Uani 1 1 d . . . . .
Ru1 Ru 0.16171(2) 0.73490(2) 0.17818(2) 0.02834(7) Uani 1 1 d . . . . .
S1 S 0.48687(5) 0.59028(5) 0.06358(4) 0.04173(16) Uani 1 1 d . . . . .
C6 C 0.8926(12) 0.4920(11) 0.3450(11) 0.135(6) Uani 0.5 1 d . . P A 2
H6A H 0.934661 0.509885 0.297073 0.162 Uiso 0.5 1 calc R U P A 2
H6B H 0.843510 0.557427 0.361552 0.162 Uiso 0.5 1 calc R U P A 2
Cl2 Cl 0.9764(5) 0.3947(7) 0.4162(5) 0.261(3) Uani 0.5 1 d . . P A 2
Cl3 Cl 0.7990(3) 0.3828(3) 0.3394(3) 0.1657(17) Uani 0.5 1 d . . P A 2
Cl4 Cl 0.8768(7) 0.4172(7) 0.3033(4) 0.249(3) Uani 0.5 1 d . . P B 1
Cl5 Cl 0.9310(9) 0.3281(10) 0.4682(4) 0.340(6) Uani 0.5 1 d . . P B 1
C63 C 0.895(3) 0.430(2) 0.3759(18) 0.224(11) Uani 0.5 1 d . U P B 1
H63A H 0.825541 0.488889 0.386448 0.269 Uiso 0.5 1 calc R U P B 1
H63B H 0.956438 0.459541 0.366502 0.269 Uiso 0.5 1 calc R U P B 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0434(13) 0.0326(12) 0.0293(13) -0.0033(10) 0.0009(10) -0.0192(10)
C2 0.0635(18) 0.0370(14) 0.0373(15) 0.0017(11) -0.0052(13) -0.0211(13)
C3 0.089(3) 0.0558(19) 0.0370(17) 0.0077(14) -0.0032(16) -0.0372(18)
C4 0.098(3) 0.073(2) 0.0369(17) -0.0016(16) 0.0157(17) -0.053(2)
C5 0.0604(18) 0.0641(19) 0.0458(17) -0.0155(15) 0.0204(14) -0.0342(16)
C62 0.0450(14) 0.0426(14) 0.0367(14) -0.0069(11) 0.0061(11) -0.0227(12)
C7 0.0300(11) 0.0300(12) 0.0308(12) -0.0075(9) 0.0009(9) -0.0099(9)
C8 0.0403(13) 0.0350(13) 0.0337(14) -0.0048(10) -0.0004(10) -0.0095(11)
C9 0.0412(14) 0.0373(13) 0.0321(14) -0.0013(11) -0.0032(10) -0.0093(11)
C10 0.0490(16) 0.0467(16) 0.0383(16) 0.0016(12) 0.0049(12) -0.0076(13)
C11 0.0463(16) 0.0503(17) 0.0491(18) -0.0040(14) 0.0017(13) 0.0018(13)
C12 0.0572(17) 0.0389(15) 0.0380(15) -0.0035(12) -0.0108(13) -0.0087(13)
C13 0.068(2) 0.0453(17) 0.055(2) -0.0026(15) -0.0175(16) -0.0067(15)
C14 0.092(3) 0.0428(17) 0.052(2) 0.0071(15) -0.0294(18) -0.0177(17)
C15 0.098(3) 0.0509(18) 0.0347(16) 0.0070(13) -0.0196(16) -0.0410(18)
C16 0.130(4) 0.076(3) 0.046(2) 0.0144(18) -0.016(2) -0.062(3)
C17 0.150(5) 0.103(3) 0.043(2) 0.015(2) 0.004(2) -0.084(3)
C18 0.104(3) 0.106(3) 0.050(2) -0.003(2) 0.017(2) -0.063(3)
C19 0.077(2) 0.070(2) 0.0339(16) -0.0002(14) 0.0027(15) -0.0394(18)
C20 0.059(2) 0.082(2) 0.0481(19) -0.0098(17) 0.0140(15) -0.0237(18)
C21 0.0484(16) 0.0565(18) 0.0433(17) -0.0010(14) 0.0045(13) -0.0117(14)
C22 0.0448(14) 0.0421(14) 0.0296(13) -0.0043(11) -0.0022(10) -0.0145(11)
C23 0.0526(15) 0.0397(14) 0.0281(13) -0.0015(11) -0.0084(11) -0.0191(12)
C24 0.071(2) 0.0503(16) 0.0291(14) -0.0005(12) -0.0085(13) -0.0328(15)
C25 0.0296(13) 0.0414(15) 0.065(2) -0.0289(15) -0.0029(13) -0.0046(11)
C26 0.0421(14) 0.0306(12) 0.0490(16) -0.0138(11) 0.0084(11) -0.0150(11)
C27 0.0550(16) 0.0368(14) 0.0464(17) -0.0087(12) 0.0062(13) -0.0176(12)
C28 0.078(2) 0.0425(16) 0.0526(19) -0.0066(14) 0.0165(16) -0.0236(16)
C29 0.074(2) 0.0485(18) 0.086(3) -0.0183(18) 0.034(2) -0.0335(17)
C30 0.059(2) 0.058(2) 0.102(3) -0.025(2) 0.0152(19) -0.0368(17)
C31 0.0550(17) 0.0500(17) 0.067(2) -0.0149(15) 0.0033(15) -0.0284(14)
C32 0.0413(14) 0.0365(13) 0.0412(15) -0.0138(11) 0.0027(11) -0.0082(11)
C33 0.0466(17) 0.0601(19) 0.084(2) -0.0393(18) 0.0123(16) -0.0180(14)
C34 0.0491(19) 0.084(3) 0.107(3) -0.054(2) 0.0243(19) -0.0147(18)
C35 0.061(2) 0.080(3) 0.096(3) -0.058(2) 0.018(2) -0.0085(19)
C36 0.071(2) 0.081(3) 0.113(3) -0.068(3) 0.007(2) -0.020(2)
C37 0.0525(18) 0.068(2) 0.095(3) -0.050(2) 0.0124(17) -0.0229(16)
C38 0.0407(14) 0.0369(13) 0.0393(15) -0.0091(11) -0.0060(11) -0.0146(11)
C39 0.0417(15) 0.0529(17) 0.065(2) -0.0123(15) -0.0076(14) -0.0127(13)
C40 0.0483(19) 0.058(2) 0.107(3) -0.012(2) -0.025(2) -0.0105(16)
C41 0.092(3) 0.054(2) 0.092(3) -0.001(2) -0.053(3) -0.019(2)
C42 0.117(3) 0.062(2) 0.048(2) -0.0021(17) -0.024(2) -0.031(2)
C43 0.073(2) 0.0498(17) 0.0455(18) -0.0100(14) -0.0026(15) -0.0206(15)
C44 0.0375(13) 0.0393(13) 0.0361(14) -0.0097(11) -0.0020(10) -0.0143(11)
C45 0.0473(16) 0.0593(19) 0.0451(17) -0.0065(14) -0.0046(13) -0.0073(14)
C46 0.073(2) 0.067(2) 0.0463(19) 0.0056(16) -0.0160(16) -0.0150(18)
C47 0.087(3) 0.077(2) 0.0328(16) -0.0094(16) 0.0014(16) -0.036(2)
C48 0.0640(19) 0.065(2) 0.0448(18) -0.0200(15) 0.0125(15) -0.0265(16)
C49 0.0419(14) 0.0479(15) 0.0420(16) -0.0140(12) 0.0005(11) -0.0145(12)
C50 0.0375(13) 0.0352(13) 0.0474(16) -0.0096(11) -0.0009(11) -0.0155(11)
C51 0.069(2) 0.0432(16) 0.066(2) -0.0189(15) -0.0007(16) -0.0220(15)
C52 0.091(3) 0.0459(19) 0.095(3) -0.029(2) -0.003(2) -0.0235(18)
C53 0.090(3) 0.0347(17) 0.107(3) -0.0076(19) -0.019(2) -0.0227(17)
C54 0.103(3) 0.0451(19) 0.075(3) 0.0075(17) -0.026(2) -0.0289(19)
C55 0.080(2) 0.0409(16) 0.0538(19) -0.0055(14) -0.0151(16) -0.0246(15)
C56 0.0338(12) 0.0488(15) 0.0397(15) -0.0114(12) 0.0022(10) -0.0176(11)
C57 0.0399(15) 0.0646(19) 0.060(2) -0.0268(16) 0.0061(13) -0.0197(14)
C58 0.0432(17) 0.093(3) 0.083(3) -0.045(2) 0.0169(16) -0.0223(17)
C59 0.0390(16) 0.104(3) 0.072(2) -0.035(2) 0.0142(15) -0.0347(18)
C60 0.0499(19) 0.123(3) 0.099(3) -0.061(3) 0.0140(19) -0.049(2)
C61 0.0462(17) 0.100(3) 0.090(3) -0.060(2) 0.0165(17) -0.0360(18)
Cl1 0.0511(4) 0.0446(4) 0.0741(6) -0.0075(4) -0.0115(4) -0.0078(3)
N1 0.0339(10) 0.0295(10) 0.0284(10) -0.0023(8) -0.0001(8) -0.0086(8)
N2 0.0327(10) 0.0296(10) 0.0288(11) -0.0007(8) -0.0010(8) -0.0055(8)
N3 0.0352(11) 0.0301(10) 0.0344(11) -0.0021(8) -0.0050(8) -0.0066(8)
O1 0.0735(16) 0.0661(15) 0.0647(17) -0.0161(13) 0.0021(13) -0.0255(13)
P1 0.0306(3) 0.0305(3) 0.0343(3) -0.0097(3) 0.0022(2) -0.0107(2)
P2 0.0302(3) 0.0314(3) 0.0333(3) -0.0078(3) -0.0015(2) -0.0104(2)
Ru1 0.02747(10) 0.02497(10) 0.02833(11) -0.00367(7) -0.00061(7) -0.00705(7)
S1 0.0321(3) 0.0430(4) 0.0420(4) -0.0101(3) 0.0051(3) -0.0070(3)
C6 0.135(11) 0.107(9) 0.163(13) -0.047(9) 0.082(10) -0.056(8)
Cl2 0.161(5) 0.351(10) 0.268(8) -0.065(7) -0.076(5) -0.082(5)
Cl3 0.110(2) 0.131(3) 0.265(6) -0.084(3) 0.039(3) -0.042(2)
Cl4 0.264(8) 0.267(8) 0.216(7) -0.068(6) 0.026(6) -0.101(6)
Cl5 0.389(12) 0.600(17) 0.184(6) -0.155(9) 0.121(7) -0.341(13)
C63 0.224(11) 0.224(11) 0.224(11) -0.056(3) -0.0018(10) -0.083(4)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C2 1.395(4) . ?
C1 C62 1.397(4) . ?
C1 N1 1.383(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(5) . ?
C5 H5 0.9300 . ?
C5 C62 1.389(4) . ?
C62 S1 1.760(3) . ?
C7 N1 1.325(3) . ?
C7 N2 1.331(3) . ?
C7 S1 1.741(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.460(3) . ?
C8 N3 1.281(3) . ?
C9 C10 1.391(4) . ?
C9 C22 1.412(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.395(4) . ?
C12 C13 1.432(4) . ?
C12 C23 1.410(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.336(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.411(5) . ?
C15 C16 1.392(5) . ?
C15 C24 1.425(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.353(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.397(4) . ?
C19 C20 1.420(5) . ?
C19 C24 1.412(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.345(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.432(4) . ?
C22 C23 1.424(4) . ?
C23 C24 1.423(4) . ?
C25 O1 0.990(4) . ?
C25 Ru1 1.909(4) . ?
C26 C27 1.386(4) . ?
C26 C31 1.388(4) . ?
C26 P1 1.833(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.377(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.363(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.390(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.373(4) . ?
C32 C37 1.377(4) . ?
C32 P1 1.831(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.388(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.359(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.358(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.378(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.384(4) . ?
C38 C43 1.374(4) . ?
C38 P1 1.821(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.371(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.370(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.358(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.392(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.386(4) . ?
C44 C49 1.398(4) . ?
C44 P2 1.824(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.368(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.382(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.377(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.373(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.386(4) . ?
C50 C55 1.373(4) . ?
C50 P2 1.834(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.383(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.365(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.355(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.387(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.373(4) . ?
C56 C61 1.379(4) . ?
C56 P2 1.833(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.391(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.355(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.360(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.383(4) . ?
C61 H61 0.9300 . ?
Cl1 Ru1 2.3965(7) . ?
N1 Ru1 2.189(2) . ?
N2 N3 1.356(3) . ?
N2 Ru1 2.1299(19) . ?
P1 Ru1 2.3814(6) . ?
P2 Ru1 2.3952(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 Cl2 1.661(19) . ?
C6 Cl3 2.251(15) . ?
Cl4 C63 1.39(3) . ?
Cl5 C63 1.81(3) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
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 C62 120.1(2) . . ?
N1 C1 C2 125.9(2) . . ?
N1 C1 C62 113.9(2) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.0(3) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 121.2 . . ?
C4 C5 C62 117.6(3) . . ?
C62 C5 H5 121.2 . . ?
C1 C62 S1 110.68(18) . . ?
C5 C62 C1 121.3(3) . . ?
C5 C62 S1 127.9(2) . . ?
N1 C7 N2 112.9(2) . . ?
N1 C7 S1 115.90(17) . . ?
N2 C7 S1 131.20(18) . . ?
C9 C8 H8 119.9 . . ?
N3 C8 H8 119.9 . . ?
N3 C8 C9 120.3(2) . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 C22 119.2(2) . . ?
C22 C9 C8 121.2(2) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 122.3(3) . . ?
C11 C12 C23 118.6(2) . . ?
C23 C12 C13 119.1(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.7(3) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C24 118.9(3) . . ?
C16 C15 C14 123.2(3) . . ?
C16 C15 C24 117.9(4) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.9(4) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.2(4) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 122.9(4) . . ?
C18 C19 C24 119.1(3) . . ?
C24 C19 C20 118.0(3) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 C19 122.2(3) . . ?
C21 C20 H20 118.9 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.7(3) . . ?
C22 C21 H21 119.1 . . ?
C9 C22 C21 123.5(2) . . ?
C9 C22 C23 119.1(2) . . ?
C23 C22 C21 117.4(2) . . ?
C12 C23 C22 120.4(2) . . ?
C12 C23 C24 119.3(2) . . ?
C24 C23 C22 120.3(3) . . ?
C19 C24 C15 119.9(3) . . ?
C19 C24 C23 120.4(3) . . ?
C23 C24 C15 119.7(3) . . ?
O1 C25 Ru1 177.6(3) . . ?
C27 C26 C31 118.8(3) . . ?
C27 C26 P1 118.3(2) . . ?
C31 C26 P1 122.9(2) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 120.0(3) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C37 118.1(3) . . ?
C33 C32 P1 122.1(2) . . ?
C37 C32 P1 119.8(2) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.3(3) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.7(3) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 C36 120.7(3) . . ?
C32 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C39 C38 P1 119.4(2) . . ?
C43 C38 C39 118.5(3) . . ?
C43 C38 P1 122.0(2) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.5(3) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.3(4) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.5(4) . . ?
C43 C42 H42 119.7 . . ?
C38 C43 C42 119.8(3) . . ?
C38 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C49 117.7(3) . . ?
C45 C44 P2 120.0(2) . . ?
C49 C44 P2 122.0(2) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(3) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.5(3) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.3(3) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.2(3) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 H49 119.5 . . ?
C48 C49 C44 121.0(3) . . ?
C48 C49 H49 119.5 . . ?
C51 C50 P2 123.4(2) . . ?
C55 C50 C51 117.9(3) . . ?
C55 C50 P2 118.6(2) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.6(3) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.3(3) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0(3) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0(4) . . ?
C55 C54 H54 120.0 . . ?
C50 C55 C54 121.2(3) . . ?
C50 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C57 C56 C61 117.9(3) . . ?
C57 C56 P2 123.2(2) . . ?
C61 C56 P2 118.8(2) . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.5(3) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 119.7 . . ?
C59 C58 C57 120.6(3) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 120.2 . . ?
C58 C59 C60 119.6(3) . . ?
C60 C59 H59 120.2 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.2(3) . . ?
C61 C60 H60 119.9 . . ?
C56 C61 C60 121.1(3) . . ?
C56 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
C1 N1 Ru1 155.79(16) . . ?
C7 N1 C1 111.4(2) . . ?
C7 N1 Ru1 91.44(14) . . ?
C7 N2 N3 116.76(19) . . ?
C7 N2 Ru1 93.89(14) . . ?
N3 N2 Ru1 148.89(16) . . ?
C8 N3 N2 115.5(2) . . ?
C26 P1 Ru1 116.89(9) . . ?
C32 P1 C26 102.97(12) . . ?
C32 P1 Ru1 117.08(9) . . ?
C38 P1 C26 104.08(12) . . ?
C38 P1 C32 102.46(12) . . ?
C38 P1 Ru1 111.59(8) . . ?
C44 P2 C50 105.51(12) . . ?
C44 P2 C56 102.06(12) . . ?
C44 P2 Ru1 112.29(8) . . ?
C50 P2 Ru1 116.79(8) . . ?
C56 P2 C50 101.20(12) . . ?
C56 P2 Ru1 117.19(9) . . ?
C25 Ru1 Cl1 100.61(8) . . ?
C25 Ru1 N1 163.16(9) . . ?
C25 Ru1 N2 101.57(10) . . ?
C25 Ru1 P1 89.55(8) . . ?
C25 Ru1 P2 90.92(8) . . ?
N1 Ru1 Cl1 96.20(5) . . ?
N1 Ru1 P1 91.65(5) . . ?
N1 Ru1 P2 88.65(5) . . ?
N2 Ru1 Cl1 157.83(6) . . ?
N2 Ru1 N1 61.63(7) . . ?
N2 Ru1 P1 90.48(6) . . ?
N2 Ru1 P2 91.97(6) . . ?
P1 Ru1 Cl1 89.76(3) . . ?
P1 Ru1 P2 177.36(2) . . ?
P2 Ru1 Cl1 87.61(3) . . ?
C7 S1 C62 88.07(12) . . ?
H6A C6 H6B 110.9 . . ?
Cl2 C6 H6A 113.6 . . ?
Cl2 C6 H6B 113.6 . . ?
Cl2 C6 Cl3 90.0(6) . . ?
Cl3 C6 H6A 113.6 . . ?
Cl3 C6 H6B 113.6 . . ?
Cl4 C63 Cl5 128(2) . . ?
Cl4 C63 H63A 105.4 . . ?
Cl4 C63 H63B 105.4 . . ?
Cl5 C63 H63A 105.4 . . ?
Cl5 C63 H63B 105.4 . . ?
H63A C63 H63B 106.0 . . ?
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 -0.3(5) . . . . ?
C1 C62 S1 C7 0.39(19) . . . . ?
C2 C1 C62 C5 -0.8(4) . . . . ?
C2 C1 C62 S1 -176.9(2) . . . . ?
C2 C1 N1 C7 175.6(2) . . . . ?
C2 C1 N1 Ru1 16.2(6) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 C62 -0.7(5) . . . . ?
C4 C5 C62 C1 0.9(4) . . . . ?
C4 C5 C62 S1 176.3(2) . . . . ?
C5 C62 S1 C7 -175.4(3) . . . . ?
C62 C1 C2 C3 0.5(4) . . . . ?
C62 C1 N1 C7 -2.1(3) . . . . ?
C62 C1 N1 Ru1 -161.4(3) . . . . ?
C7 N2 N3 C8 177.3(2) . . . . ?
C8 C9 C10 C11 -178.9(3) . . . . ?
C8 C9 C22 C21 -0.5(4) . . . . ?
C8 C9 C22 C23 178.6(2) . . . . ?
C9 C8 N3 N2 176.9(2) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C9 C22 C23 C12 0.5(4) . . . . ?
C9 C22 C23 C24 -179.6(2) . . . . ?
C10 C9 C22 C21 -179.2(3) . . . . ?
C10 C9 C22 C23 0.0(4) . . . . ?
C10 C11 C12 C13 -179.6(3) . . . . ?
C10 C11 C12 C23 0.5(5) . . . . ?
C11 C12 C13 C14 -179.3(3) . . . . ?
C11 C12 C23 C22 -0.7(4) . . . . ?
C11 C12 C23 C24 179.4(3) . . . . ?
C12 C13 C14 C15 -0.5(5) . . . . ?
C12 C23 C24 C15 0.3(4) . . . . ?
C12 C23 C24 C19 -178.8(3) . . . . ?
C13 C12 C23 C22 179.3(3) . . . . ?
C13 C12 C23 C24 -0.6(4) . . . . ?
C13 C14 C15 C16 179.6(3) . . . . ?
C13 C14 C15 C24 0.2(5) . . . . ?
C14 C15 C16 C17 -178.5(4) . . . . ?
C14 C15 C24 C19 179.1(3) . . . . ?
C14 C15 C24 C23 -0.1(4) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C16 C15 C24 C19 -0.4(4) . . . . ?
C16 C15 C24 C23 -179.6(3) . . . . ?
C16 C17 C18 C19 -0.2(7) . . . . ?
C17 C18 C19 C20 -179.2(4) . . . . ?
C17 C18 C19 C24 0.6(6) . . . . ?
C18 C19 C20 C21 -179.5(4) . . . . ?
C18 C19 C24 C15 -0.3(5) . . . . ?
C18 C19 C24 C23 178.8(3) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C19 C24 C15 179.5(3) . . . . ?
C20 C19 C24 C23 -1.3(4) . . . . ?
C20 C21 C22 C9 178.9(3) . . . . ?
C20 C21 C22 C23 -0.3(5) . . . . ?
C21 C22 C23 C12 179.7(3) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C22 C9 C10 C11 -0.2(5) . . . . ?
C22 C23 C24 C15 -179.6(2) . . . . ?
C22 C23 C24 C19 1.2(4) . . . . ?
C23 C12 C13 C14 0.7(5) . . . . ?
C24 C15 C16 C17 0.9(5) . . . . ?
C24 C19 C20 C21 0.7(5) . . . . ?
C26 C27 C28 C29 -0.6(4) . . . . ?
C27 C26 C31 C30 -1.0(4) . . . . ?
C27 C26 P1 C32 -91.7(2) . . . . ?
C27 C26 P1 C38 161.6(2) . . . . ?
C27 C26 P1 Ru1 38.1(2) . . . . ?
C27 C28 C29 C30 0.2(5) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
C29 C30 C31 C26 0.7(5) . . . . ?
C31 C26 C27 C28 1.0(4) . . . . ?
C31 C26 P1 C32 85.6(2) . . . . ?
C31 C26 P1 C38 -21.0(3) . . . . ?
C31 C26 P1 Ru1 -144.6(2) . . . . ?
C32 C33 C34 C35 0.5(6) . . . . ?
C33 C32 C37 C36 3.0(5) . . . . ?
C33 C32 P1 C26 132.8(3) . . . . ?
C33 C32 P1 C38 -119.3(3) . . . . ?
C33 C32 P1 Ru1 3.1(3) . . . . ?
C33 C34 C35 C36 1.9(7) . . . . ?
C34 C35 C36 C37 -1.8(7) . . . . ?
C35 C36 C37 C32 -0.7(7) . . . . ?
C37 C32 C33 C34 -2.9(5) . . . . ?
C37 C32 P1 C26 -48.1(3) . . . . ?
C37 C32 P1 C38 59.8(3) . . . . ?
C37 C32 P1 Ru1 -177.8(2) . . . . ?
C38 C39 C40 C41 1.0(5) . . . . ?
C39 C38 C43 C42 1.9(4) . . . . ?
C39 C38 P1 C26 -48.7(2) . . . . ?
C39 C38 P1 C32 -155.7(2) . . . . ?
C39 C38 P1 Ru1 78.2(2) . . . . ?
C39 C40 C41 C42 0.2(6) . . . . ?
C40 C41 C42 C43 -0.4(6) . . . . ?
C41 C42 C43 C38 -0.7(5) . . . . ?
C43 C38 C39 C40 -2.1(4) . . . . ?
C43 C38 P1 C26 136.2(2) . . . . ?
C43 C38 P1 C32 29.2(3) . . . . ?
C43 C38 P1 Ru1 -96.9(2) . . . . ?
C44 C45 C46 C47 -0.6(5) . . . . ?
C45 C44 C49 C48 -3.0(4) . . . . ?
C45 C44 P2 C50 142.7(2) . . . . ?
C45 C44 P2 C56 37.3(3) . . . . ?
C45 C44 P2 Ru1 -89.0(2) . . . . ?
C45 C46 C47 C48 -1.2(6) . . . . ?
C46 C47 C48 C49 0.8(5) . . . . ?
C47 C48 C49 C44 1.4(5) . . . . ?
C49 C44 C45 C46 2.6(5) . . . . ?
C49 C44 P2 C50 -43.5(2) . . . . ?
C49 C44 P2 C56 -148.9(2) . . . . ?
C49 C44 P2 Ru1 84.7(2) . . . . ?
C50 C51 C52 C53 0.0(6) . . . . ?
C51 C50 C55 C54 0.1(5) . . . . ?
C51 C50 P2 C44 -18.5(3) . . . . ?
C51 C50 P2 C56 87.5(3) . . . . ?
C51 C50 P2 Ru1 -144.1(2) . . . . ?
C51 C52 C53 C54 0.7(6) . . . . ?
C52 C53 C54 C55 -1.0(6) . . . . ?
C53 C54 C55 C50 0.6(6) . . . . ?
C55 C50 C51 C52 -0.5(5) . . . . ?
C55 C50 P2 C44 164.9(2) . . . . ?
C55 C50 P2 C56 -89.1(2) . . . . ?
C55 C50 P2 Ru1 39.3(3) . . . . ?
C56 C57 C58 C59 -0.9(6) . . . . ?
C57 C56 C61 C60 2.7(5) . . . . ?
C57 C56 P2 C44 -122.7(3) . . . . ?
C57 C56 P2 C50 128.6(3) . . . . ?
C57 C56 P2 Ru1 0.4(3) . . . . ?
C57 C58 C59 C60 2.2(6) . . . . ?
C58 C59 C60 C61 -1.1(7) . . . . ?
C59 C60 C61 C56 -1.4(7) . . . . ?
C61 C56 C57 C58 -1.6(5) . . . . ?
C61 C56 P2 C44 55.2(3) . . . . ?
C61 C56 P2 C50 -53.5(3) . . . . ?
C61 C56 P2 Ru1 178.3(2) . . . . ?
N1 C1 C2 C3 -177.0(3) . . . . ?
N1 C1 C62 C5 177.0(2) . . . . ?
N1 C1 C62 S1 0.8(3) . . . . ?
N1 C7 N2 N3 178.5(2) . . . . ?
N1 C7 N2 Ru1 4.0(2) . . . . ?
N1 C7 S1 C62 -1.64(19) . . . . ?
N2 C7 N1 C1 -175.6(2) . . . . ?
N2 C7 N1 Ru1 -3.9(2) . . . . ?
N2 C7 S1 C62 175.9(2) . . . . ?
N3 C8 C9 C10 14.5(4) . . . . ?
N3 C8 C9 C22 -164.1(3) . . . . ?
P1 C26 C27 C28 178.5(2) . . . . ?
P1 C26 C31 C30 -178.4(2) . . . . ?
P1 C32 C33 C34 176.2(3) . . . . ?
P1 C32 C37 C36 -176.1(3) . . . . ?
P1 C38 C39 C40 -177.4(3) . . . . ?
P1 C38 C43 C42 177.1(2) . . . . ?
P2 C44 C45 C46 176.6(3) . . . . ?
P2 C44 C49 C48 -176.9(2) . . . . ?
P2 C50 C51 C52 -177.1(3) . . . . ?
P2 C50 C55 C54 176.9(3) . . . . ?
P2 C56 C57 C58 176.4(3) . . . . ?
P2 C56 C61 C60 -175.3(3) . . . . ?
Ru1 N2 N3 C8 -13.4(4) . . . . ?
S1 C7 N1 C1 2.4(3) . . . . ?
S1 C7 N1 Ru1 174.11(13) . . . . ?
S1 C7 N2 N3 0.9(3) . . . . ?
S1 C7 N2 Ru1 -173.60(18) . . . . ?
_shelx_res_file
;
TITL kp1_a.res in P-1
2.res
created by SHELXL-2018/3 at 16:31:06 on 08-Nov-2019
CELL 0.71073 12.4913 13.6943 17.6253 74.404 83.684 67.309
ZERR 2 0.0005 0.0005 0.0007 0.002 0.002 0.002
LATT 1
SFAC C H Cl N O P Ru S
UNIT 124 92 6 6 2 4 2 2
DELU Cl1
SIMU Cl1
ISOR 0.001 0.002 C63
L.S. 6
PLAN 7
TEMP 23
CONF
FREE Ru1 C7
BOND $H
MORE -1
fmap 2
acta
REM
REM
REM
WGHT 0.056500 1.165400
FVAR 0.23644
C1 1 0.317222 0.770521 0.002220 11.00000 0.04336 0.03263 =
0.02931 -0.00331 0.00094 -0.01923
C2 1 0.251113 0.860791 -0.054725 11.00000 0.06349 0.03696 =
0.03732 0.00166 -0.00517 -0.02112
AFIX 43
H2 2 0.178864 0.908195 -0.042289 11.00000 -1.20000
AFIX 0
C3 1 0.295989 0.877606 -0.129847 11.00000 0.08891 0.05581 =
0.03696 0.00770 -0.00322 -0.03716
AFIX 43
H3 2 0.253001 0.937188 -0.168669 11.00000 -1.20000
AFIX 0
C4 1 0.403539 0.807972 -0.148978 11.00000 0.09807 0.07317 =
0.03693 -0.00158 0.01570 -0.05286
AFIX 43
H4 2 0.431506 0.821981 -0.200263 11.00000 -1.20000
AFIX 0
C5 1 0.470108 0.718263 -0.093612 11.00000 0.06035 0.06406 =
0.04575 -0.01551 0.02045 -0.03419
AFIX 43
H5 2 0.542053 0.671147 -0.106764 11.00000 -1.20000
AFIX 0
C62 1 0.425969 0.700701 -0.017485 11.00000 0.04502 0.04259 =
0.03672 -0.00690 0.00606 -0.02267
C7 1 0.362396 0.645168 0.117149 11.00000 0.03001 0.03000 =
0.03084 -0.00747 0.00094 -0.00988
C8 1 0.371630 0.479764 0.303108 11.00000 0.04034 0.03498 =
0.03367 -0.00477 -0.00042 -0.00955
AFIX 43
H8 2 0.303564 0.524048 0.323025 11.00000 -1.20000
AFIX 0
C9 1 0.441818 0.374401 0.352825 11.00000 0.04115 0.03729 =
0.03213 -0.00126 -0.00325 -0.00930
C10 1 0.554897 0.319922 0.330129 11.00000 0.04900 0.04671 =
0.03835 0.00158 0.00494 -0.00758
AFIX 43
H10 2 0.584868 0.352013 0.283881 11.00000 -1.20000
AFIX 0
C11 1 0.623373 0.219750 0.374476 11.00000 0.04626 0.05032 =
0.04912 -0.00402 0.00171 0.00182
AFIX 43
H11 2 0.698622 0.185472 0.357651 11.00000 -1.20000
AFIX 0
C12 1 0.582059 0.168566 0.444255 11.00000 0.05718 0.03894 =
0.03797 -0.00354 -0.01079 -0.00870
C13 1 0.651912 0.064580 0.491778 11.00000 0.06846 0.04527 =
0.05461 -0.00263 -0.01754 -0.00673
AFIX 43
H13 2 0.727811 0.029818 0.476273 11.00000 -1.20000
AFIX 0
C14 1 0.610042 0.016602 0.557972 11.00000 0.09189 0.04280 =
0.05172 0.00705 -0.02936 -0.01771
AFIX 43
H14 2 0.657408 -0.051179 0.587340 11.00000 -1.20000
AFIX 0
C15 1 0.495844 0.066099 0.584471 11.00000 0.09792 0.05093 =
0.03466 0.00702 -0.01964 -0.04104
C16 1 0.449214 0.018190 0.652835 11.00000 0.13016 0.07605 =
0.04648 0.01441 -0.01621 -0.06221
AFIX 43
H16 2 0.495457 -0.049023 0.683572 11.00000 -1.20000
AFIX 0
C17 1 0.338482 0.066654 0.675839 11.00000 0.15006 0.10263 =
0.04312 0.01522 0.00398 -0.08383
AFIX 43
H17 2 0.310144 0.031804 0.721635 11.00000 -1.20000
AFIX 0
C18 1 0.266934 0.166677 0.632674 11.00000 0.10434 0.10569 =
0.04974 -0.00303 0.01686 -0.06280
AFIX 43
H18 2 0.191005 0.198599 0.649348 11.00000 -1.20000
AFIX 0
C19 1 0.308375 0.220174 0.563875 11.00000 0.07697 0.07021 =
0.03393 -0.00024 0.00270 -0.03940
C20 1 0.239684 0.323937 0.517241 11.00000 0.05862 0.08201 =
0.04807 -0.00976 0.01399 -0.02370
AFIX 43
H20 2 0.163931 0.358363 0.533158 11.00000 -1.20000
AFIX 0
C21 1 0.280553 0.374042 0.450840 11.00000 0.04842 0.05652 =
0.04331 -0.00098 0.00446 -0.01172
AFIX 43
H21 2 0.232423 0.442069 0.422291 11.00000 -1.20000
AFIX 0
C22 1 0.396261 0.325413 0.422915 11.00000 0.04480 0.04211 =
0.02956 -0.00434 -0.00224 -0.01452
C23 1 0.467436 0.221421 0.468497 11.00000 0.05262 0.03973 =
0.02812 -0.00146 -0.00845 -0.01906
C24 1 0.423537 0.169821 0.539127 11.00000 0.07136 0.05029 =
0.02911 -0.00054 -0.00851 -0.03280
C25 1 0.091174 0.692321 0.276620 11.00000 0.02960 0.04143 =
0.06537 -0.02894 -0.00294 -0.00457
C26 1 0.299989 0.925564 0.167576 11.00000 0.04206 0.03057 =
0.04897 -0.01377 0.00841 -0.01500
C27 1 0.254593 0.978626 0.092700 11.00000 0.05495 0.03683 =
0.04636 -0.00870 0.00616 -0.01763
AFIX 43
H27 2 0.191501 0.968386 0.077469 11.00000 -1.20000
AFIX 0
C28 1 0.302060 1.046576 0.040437 11.00000 0.07839 0.04245 =
0.05264 -0.00659 0.01648 -0.02358
AFIX 43
H28 2 0.271502 1.081253 -0.009844 11.00000 -1.20000
AFIX 0
C29 1 0.394763 1.062739 0.063092 11.00000 0.07355 0.04848 =
0.08632 -0.01831 0.03435 -0.03347
AFIX 43
H29 2 0.426585 1.108654 0.028046 11.00000 -1.20000
AFIX 0
C30 1 0.440112 1.011776 0.136626 11.00000 0.05916 0.05827 =
0.10155 -0.02521 0.01522 -0.03683
AFIX 43
H30 2 0.502918 1.022882 0.151414 11.00000 -1.20000
AFIX 0
C31 1 0.393000 0.943283 0.189649 11.00000 0.05499 0.04997 =
0.06741 -0.01488 0.00334 -0.02838
AFIX 43
H31 2 0.423801 0.909320 0.239925 11.00000 -1.20000
AFIX 0
C32 1 0.124145 0.933856 0.287535 11.00000 0.04125 0.03652 =
0.04124 -0.01378 0.00269 -0.00818
C33 1 0.011006 0.941116 0.298011 11.00000 0.04658 0.06014 =
0.08366 -0.03926 0.01226 -0.01805
AFIX 43
H33 2 -0.014639 0.900284 0.275174 11.00000 -1.20000
AFIX 0
C34 1 -0.065424 1.008866 0.342389 11.00000 0.04912 0.08425 =
0.10706 -0.05440 0.02428 -0.01465
AFIX 43
H34 2 -0.141673 1.012614 0.349432 11.00000 -1.20000
AFIX 0
C35 1 -0.029593 1.069771 0.375624 11.00000 0.06114 0.07966 =
0.09623 -0.05814 0.01775 -0.00847
AFIX 43
H35 2 -0.080291 1.113511 0.406595 11.00000 -1.20000
AFIX 0
C36 1 0.080937 1.066112 0.363156 11.00000 0.07101 0.08110 =
0.11312 -0.06840 0.00740 -0.02026
AFIX 43
H36 2 0.105187 1.109207 0.384549 11.00000 -1.20000
AFIX 0
C37 1 0.157613 0.999241 0.319145 11.00000 0.05250 0.06761 =
0.09479 -0.04999 0.01245 -0.02291
AFIX 43
H37 2 0.232790 0.998277 0.310708 11.00000 -1.20000
AFIX 0
C38 1 0.339346 0.752445 0.309463 11.00000 0.04068 0.03691 =
0.03926 -0.00909 -0.00600 -0.01459
C39 1 0.451845 0.698864 0.286549 11.00000 0.04173 0.05287 =
0.06477 -0.01228 -0.00760 -0.01271
AFIX 43
H39 2 0.470908 0.710428 0.233226 11.00000 -1.20000
AFIX 0
C40 1 0.535859 0.629107 0.340671 11.00000 0.04835 0.05837 =
0.10656 -0.01238 -0.02532 -0.01054
AFIX 43
H40 2 0.611321 0.594671 0.324268 11.00000 -1.20000
AFIX 0
C41 1 0.507444 0.610697 0.419135 11.00000 0.09203 0.05353 =
0.09227 -0.00137 -0.05268 -0.01936
AFIX 43
H41 2 0.563966 0.563708 0.456232 11.00000 -1.20000
AFIX 0
C42 1 0.397180 0.660697 0.443034 11.00000 0.11695 0.06173 =
0.04755 -0.00210 -0.02374 -0.03080
AFIX 43
H42 2 0.378584 0.647371 0.496420 11.00000 -1.20000
AFIX 0
C43 1 0.311758 0.731724 0.388301 11.00000 0.07314 0.04978 =
0.04554 -0.00998 -0.00256 -0.02061
AFIX 43
H43 2 0.236205 0.765078 0.405034 11.00000 -1.20000
AFIX 0
C44 1 0.101222 0.669957 0.011738 11.00000 0.03754 0.03926 =
0.03607 -0.00966 -0.00203 -0.01426
C45 1 0.014781 0.756586 -0.034425 11.00000 0.04735 0.05927 =
0.04511 -0.00648 -0.00462 -0.00725
AFIX 43
H45 2 -0.052666 0.795238 -0.010541 11.00000 -1.20000
AFIX 0
C46 1 0.026907 0.786255 -0.114506 11.00000 0.07286 0.06718 =
0.04629 0.00564 -0.01599 -0.01501
AFIX 43
H46 2 -0.032480 0.844229 -0.144400 11.00000 -1.20000
AFIX 0
C47 1 0.126763 0.730701 -0.151296 11.00000 0.08672 0.07730 =
0.03278 -0.00939 0.00144 -0.03641
AFIX 43
H47 2 0.134251 0.750148 -0.205816 11.00000 -1.20000
AFIX 0
C48 1 0.215070 0.646233 -0.106366 11.00000 0.06396 0.06546 =
0.04482 -0.02000 0.01249 -0.02647
AFIX 43
H48 2 0.282934 0.608971 -0.130580 11.00000 -1.20000
AFIX 0
C49 1 0.203269 0.616832 -0.025934 11.00000 0.04188 0.04786 =
0.04195 -0.01404 0.00051 -0.01450
AFIX 43
H49 2 0.264115 0.560717 0.003912 11.00000 -1.20000
AFIX 0
C50 1 0.147712 0.487863 0.150846 11.00000 0.03753 0.03518 =
0.04744 -0.00958 -0.00089 -0.01553
C51 1 0.165006 0.420215 0.100912 11.00000 0.06874 0.04323 =
0.06554 -0.01891 -0.00065 -0.02199
AFIX 43
H51 2 0.147954 0.450607 0.047666 11.00000 -1.20000
AFIX 0
C52 1 0.207393 0.307933 0.129563 11.00000 0.09117 0.04587 =
0.09513 -0.02913 -0.00274 -0.02355
AFIX 43
H52 2 0.218692 0.263324 0.095527 11.00000 -1.20000
AFIX 0
C53 1 0.232702 0.262344 0.207576 11.00000 0.08969 0.03475 =
0.10704 -0.00760 -0.01918 -0.02265
AFIX 43
H53 2 0.262020 0.186787 0.226493 11.00000 -1.20000
AFIX 0
C54 1 0.215124 0.327145 0.257503 11.00000 0.10345 0.04505 =
0.07540 0.00748 -0.02595 -0.02887
AFIX 43
H54 2 0.231204 0.296056 0.310813 11.00000 -1.20000
AFIX 0
C55 1 0.173182 0.439762 0.229139 11.00000 0.07969 0.04086 =
0.05379 -0.00551 -0.01510 -0.02463
AFIX 43
H55 2 0.162099 0.483517 0.263772 11.00000 -1.20000
AFIX 0
C56 1 -0.069874 0.664007 0.131511 11.00000 0.03381 0.04876 =
0.03974 -0.01141 0.00219 -0.01759
C57 1 -0.142851 0.736558 0.172587 11.00000 0.03990 0.06463 =
0.06047 -0.02679 0.00612 -0.01966
AFIX 43
H57 2 -0.112867 0.771742 0.197985 11.00000 -1.20000
AFIX 0
C58 1 -0.261287 0.757817 0.176491 11.00000 0.04316 0.09253 =
0.08260 -0.04503 0.01690 -0.02230
AFIX 43
H58 2 -0.309687 0.806374 0.205096 11.00000 -1.20000
AFIX 0
C59 1 -0.306857 0.708453 0.139012 11.00000 0.03899 0.10417 =
0.07220 -0.03481 0.01418 -0.03466
AFIX 43
H59 2 -0.386466 0.724938 0.140364 11.00000 -1.20000
AFIX 0
C60 1 -0.235531 0.634706 0.099431 11.00000 0.04993 0.12264 =
0.09851 -0.06124 0.01403 -0.04916
AFIX 43
H60 2 -0.266269 0.599719 0.074380 11.00000 -1.20000
AFIX 0
C61 1 -0.117399 0.611594 0.096329 11.00000 0.04617 0.10022 =
0.09034 -0.06046 0.01648 -0.03601
AFIX 43
H61 2 -0.069194 0.559833 0.070076 11.00000 -1.20000
AFIX 0
CL1 3 0.006640 0.898562 0.117226 11.00000 0.05107 0.04464 =
0.07409 -0.00751 -0.01155 -0.00777
N1 4 0.283891 0.738439 0.079388 11.00000 0.03394 0.02949 =
0.02835 -0.00233 -0.00009 -0.00865
N2 4 0.329228 0.608052 0.189941 11.00000 0.03268 0.02964 =
0.02885 -0.00075 -0.00101 -0.00549
N3 4 0.403383 0.511473 0.232190 11.00000 0.03523 0.03005 =
0.03442 -0.00207 -0.00497 -0.00663
O1 5 0.057419 0.667243 0.328153 11.00000 0.07351 0.06611 =
0.06466 -0.01610 0.00209 -0.02550
P1 6 0.230290 0.839432 0.234597 11.00000 0.03058 0.03047 =
0.03431 -0.00974 0.00223 -0.01070
P2 6 0.085628 0.637366 0.118704 11.00000 0.03017 0.03140 =
0.03332 -0.00779 -0.00146 -0.01044
RU1 7 0.161707 0.734895 0.178182 11.00000 0.02747 0.02497 =
0.02833 -0.00367 -0.00061 -0.00705
S1 8 0.486869 0.590277 0.063583 11.00000 0.03211 0.04300 =
0.04199 -0.01013 0.00513 -0.00699
PART 2
C6 1 0.892551 0.491994 0.345009 10.50000 0.13506 0.10688 =
0.16257 -0.04714 0.08159 -0.05582
AFIX 23
H6A 2 0.934661 0.509885 0.297073 10.50000 -1.20000
H6B 2 0.843510 0.557427 0.361552 10.50000 -1.20000
AFIX 0
CL2 3 0.976396 0.394716 0.416165 10.50000 0.16081 0.35148 =
0.26848 -0.06485 -0.07640 -0.08207
CL3 3 0.798962 0.382772 0.339391 10.50000 0.10966 0.13110 =
0.26493 -0.08360 0.03922 -0.04157
PART 0
PART 1
CL4 3 0.876787 0.417157 0.303322 10.50000 0.26391 0.26698 =
0.21576 -0.06805 0.02621 -0.10112
CL5 3 0.931038 0.328118 0.468214 10.50000 0.38907 0.59994 =
0.18360 -0.15512 0.12146 -0.34056
C63 1 0.895297 0.430449 0.375874 10.50000 0.22435 0.22435 =
0.22391 -0.05556 -0.00182 -0.08334
AFIX 23
H63A 2 0.825541 0.488889 0.386448 10.50000 -1.20000
H63B 2 0.956438 0.459541 0.366502 10.50000 -1.20000
AFIX 0
HKLF 4
REM kp1_a.res in P-1
REM wR2 = 0.1098, GooF = S = 1.028, Restrained GooF = 1.028 for all data
REM R1 = 0.0398 for 9891 Fo > 4sig(Fo) and 0.0531 for all 12246 data
REM 685 parameters refined using 6 restraints
END
WGHT 0.0565 1.1655
REM Highest difference peak 0.782, deepest hole -0.668, 1-sigma level 0.066
Q1 1 0.1372 0.8069 0.1766 11.00000 0.05 0.78
Q2 1 0.1869 0.6628 0.1749 11.00000 0.05 0.69
Q3 1 0.2009 0.7911 0.2068 11.00000 0.05 0.61
Q4 1 0.0722 0.8266 0.1384 11.00000 0.05 0.61
Q5 1 -0.0537 0.9622 0.1067 11.00000 0.05 0.58
Q6 1 0.9188 0.3928 0.4724 11.00000 0.05 0.54
Q7 1 0.1197 0.5591 0.1279 11.00000 0.05 0.52
;
_shelx_res_checksum 22806
_olex2_submission_special_instructions 'No special instructions were received'
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_3a
_database_code_depnum_ccdc_archive 'CCDC 1908528'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record
;
2019-11-30 deposited with the CCDC. 2019-12-13 downloaded from the CCDC.
;
_audit_creation_date 2019-11-08
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r5830)
;
_shelx_SHELXL_version_number 2018/3
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety '1.5(C H2 Cl2), C61 H43 N3 O P2 Ru S'
_chemical_formula_sum 'C62.50 H46 Cl3 N3 O P2 Ru S'
_chemical_formula_weight 1156.44
_chemical_melting_point ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_H-M_alt 'P -1'
_space_group_name_Hall '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 9.8421(7)
_cell_length_b 11.9671(8)
_cell_length_c 24.6276(18)
_cell_angle_alpha 77.378(3)
_cell_angle_beta 78.715(3)
_cell_angle_gamma 66.813(3)
_cell_volume 2582.4(3)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 1870
_cell_measurement_temperature 296(2)
_cell_measurement_theta_max 26.000
_cell_measurement_theta_min 0.854
_shelx_estimated_absorpt_T_max ?
_shelx_estimated_absorpt_T_min ?
_exptl_absorpt_coefficient_mu 0.609
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_type ?
_exptl_absorpt_process_details ?
_exptl_absorpt_special_details ?
_exptl_crystal_colour violet
_exptl_crystal_colour_primary violet
_exptl_crystal_density_diffrn 1.487
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description prism
_exptl_crystal_F_000 1182
_exptl_crystal_size_max 0.04
_exptl_crystal_size_mid 0.03
_exptl_crystal_size_min 0.02
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0619
_diffrn_reflns_av_unetI/netI 0.0935
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 30
_diffrn_reflns_limit_l_min -29
_diffrn_reflns_number 31382
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.000
_diffrn_reflns_theta_min 0.854
_diffrn_ambient_temperature 296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type 'CCD area-detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source ?
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 6690
_reflns_number_total 9532
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection 'Bruker AXS SMART APEX II'
_computing_data_reduction 'SAINT v8.34A (Bruker, 2013)'
_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 'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max 1.261
_refine_diff_density_min -1.229
_refine_diff_density_rms 0.125
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.062
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 683
_refine_ls_number_reflns 9532
_refine_ls_number_restraints 14
_refine_ls_R_factor_all 0.1291
_refine_ls_R_factor_gt 0.0817
_refine_ls_restrained_S_all 1.065
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0807P)^2^+5.4185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1502
_refine_ls_wR_factor_ref 0.1766
_refine_special_details ?
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
2. Restrained distances
Cl2-C63 \\sim Cl2-C63_$1
with sigma of 0.0001
3. Uiso/Uaniso restraints and constraints
Cl2 \\sim Cl4: within 2A with sigma of 0.0001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C63) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.0002
4. Rigid body (RIGU) restrains
Cl2, C63
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
Cl2, C63, Cl4
with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
5. Others
Fixed Sof: Cl2(0.5) C63(0.5) H63A(0.5) H63B(0.5) Cl4(0.5)
6.a Secondary CH2 refined with riding coordinates:
C63(H63A,H63B), C62(H62A,H62B)
6.b Aromatic/amide H refined with riding coordinates:
C33(H33), C51(H51), C31(H31), C49(H49), C57(H57), C14(H14), C27(H27),
C61(H61), C20(H20), C13(H13), C37(H37), C34(H34), C2(H2), C29(H29), C52(H52),
C30(H30), C45(H45), C5(H5), C8(H8), C16(H16), C55(H55), C58(H58), C11(H11),
C53(H53), C28(H28), C59(H59), C43(H43), C39(H39), C60(H60), C18(H18), C54(H54),
C46(H46), C10(H10), C3(H3), C35(H35), C17(H17), C36(H36), C41(H41), C42(H42),
C40(H40), C47(H47), C48(H48), C4(H4)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2 Cl 0.5533(10) 0.1201(9) -0.00426(15) 0.175(4) Uani 0.5 1 d D . P A -2
C63 C 0.4467(3) 0.01340(18) 0.0392(4) 0.140(8) Uani 0.5 1 d D U P A -2
H63A H 0.491961 -0.033577 0.072782 0.168 Uiso 0.5 1 calc R U P A -2
H63B H 0.342387 0.060513 0.049478 0.168 Uiso 0.5 1 calc R U P A -2
Ru1 Ru 0.38339(4) 0.38170(4) 0.25377(2) 0.02608(15) Uani 1 1 d . . . B -1
P1 P 0.48068(14) 0.26565(13) 0.17662(6) 0.0291(3) Uani 1 1 d . . . B -1
P2 P 0.27675(13) 0.49187(13) 0.33228(6) 0.0294(3) Uani 1 1 d . . . B -1
S1 S 0.82815(16) 0.22180(16) 0.32499(8) 0.0525(4) Uani 1 1 d . . . B -1
Cl1 Cl -0.1019(4) 0.2418(3) 0.52273(15) 0.1432(14) Uani 1 1 d . . . . .
Cl3 Cl 0.1084(4) 0.0919(3) 0.44218(15) 0.1368(12) Uani 1 1 d . . . . .
N1 N 0.5697(5) 0.2592(4) 0.29735(19) 0.0353(11) Uani 1 1 d . . . B -1
N2 N 0.6670(5) 0.4157(4) 0.2584(2) 0.0412(12) Uani 1 1 d . . . B -1
N3 N 0.5344(5) 0.4700(4) 0.23419(19) 0.0335(10) Uani 1 1 d . . . B -1
O1 O 0.1760(5) 0.2473(4) 0.30274(19) 0.0592(13) Uani 1 1 d . . . B -1
C56 C 0.0786(5) 0.5230(5) 0.3582(2) 0.0324(12) Uani 1 1 d . . . B -1
C24 C 0.0333(6) 0.7057(5) 0.1277(2) 0.0370(13) Uani 1 1 d . . . B -1
C33 C 0.7499(6) 0.0981(6) 0.2081(2) 0.0408(14) Uani 1 1 d . . . B -1
H33 H 0.770168 0.168741 0.205771 0.040(16) Uiso 1 1 calc R . . B -1
C50 C 0.2876(6) 0.6439(5) 0.3251(2) 0.0359(13) Uani 1 1 d . . . B -1
C26 C 0.5852(6) 0.3205(5) 0.1132(2) 0.0321(12) Uani 1 1 d . . . B -1
C32 C 0.6141(6) 0.1088(5) 0.1953(2) 0.0333(12) Uani 1 1 d . . . B -1
C44 C 0.3638(6) 0.4040(5) 0.3956(2) 0.0362(13) Uani 1 1 d . . . B -1
C51 C 0.4247(6) 0.6556(6) 0.3206(3) 0.0423(14) Uani 1 1 d . . . B -1
H51 H 0.511059 0.585482 0.321445 0.041(16) Uiso 1 1 calc R . . B -1
C22 C 0.2580(6) 0.6381(5) 0.1760(2) 0.0334(12) Uani 1 1 d . . . B -1
C31 C 0.6911(7) 0.2375(6) 0.0806(3) 0.0522(17) Uani 1 1 d . . . B -1
H31 H 0.713723 0.153451 0.091954 0.042(17) Uiso 1 1 calc R . . B -1
C21 C 0.2380(5) 0.5217(5) 0.2008(2) 0.0301(12) Uani 1 1 d . . . B -1
C25 C 0.2529(6) 0.2994(5) 0.2816(2) 0.0363(13) Uani 1 1 d . . . B -1
C1 C 0.6132(6) 0.1450(5) 0.3312(2) 0.0340(13) Uani 1 1 d . . . B -1
C38 C 0.3338(6) 0.2480(5) 0.1473(2) 0.0356(13) Uani 1 1 d . . . B -1
C49 C 0.4437(7) 0.4403(7) 0.4242(3) 0.0545(17) Uani 1 1 d . . . B -1
H49 H 0.450398 0.517528 0.412737 0.052(19) Uiso 1 1 calc R . . B -1
C7 C 0.6721(6) 0.3103(5) 0.2895(3) 0.0374(13) Uani 1 1 d . . . B -1
C57 C -0.0175(6) 0.5265(6) 0.3235(3) 0.0487(16) Uani 1 1 d . . . B -1
H57 H 0.017960 0.512282 0.286841 0.058 Uiso 1 1 calc R U . B -1
C14 C -0.0525(8) 0.9102(6) 0.0716(3) 0.0558(18) Uani 1 1 d . . . B -1
H14 H -0.119185 0.969499 0.048350 0.047(17) Uiso 1 1 calc R . . B -1
C23 C 0.1530(6) 0.7301(5) 0.1416(2) 0.0355(13) Uani 1 1 d . . . B -1
C9 C 0.3814(6) 0.6657(5) 0.1826(2) 0.0376(13) Uani 1 1 d . . . B -1
C15 C -0.0686(7) 0.7953(6) 0.0921(3) 0.0478(16) Uani 1 1 d . . . B -1
C12 C 0.1635(7) 0.8465(5) 0.1199(3) 0.0424(14) Uani 1 1 d . . . B -1
C27 C 0.5538(7) 0.4438(6) 0.0948(2) 0.0433(15) Uani 1 1 d . . . B -1
H27 H 0.482725 0.500861 0.115966 0.052 Uiso 1 1 calc R U . B -1
C61 C 0.0245(6) 0.5435(6) 0.4123(3) 0.0444(15) Uani 1 1 d . . . B -1
H61 H 0.088733 0.539762 0.436292 0.053 Uiso 1 1 calc R U . B -1
C20 C 0.1196(6) 0.5072(5) 0.1865(2) 0.0342(12) Uani 1 1 d . . . B -1
H20 H 0.104637 0.434139 0.201957 0.041 Uiso 1 1 calc R U . B -1
C13 C 0.0563(8) 0.9348(6) 0.0851(3) 0.0535(17) Uani 1 1 d . . . B -1
H13 H 0.062824 1.011564 0.071415 0.06(2) Uiso 1 1 calc R . . B -1
C19 C 0.0169(6) 0.5936(5) 0.1501(2) 0.0371(13) Uani 1 1 d . . . B -1
C37 C 0.5876(7) 0.0019(6) 0.1967(3) 0.0482(16) Uani 1 1 d . . . B -1
H37 H 0.498852 0.006587 0.186790 0.058 Uiso 1 1 calc R U . B -1
C34 C 0.8545(7) -0.0140(6) 0.2239(3) 0.0525(17) Uani 1 1 d . . . B -1
H34 H 0.944874 -0.019506 0.232673 0.063 Uiso 1 1 calc R U . B -1
C2 C 0.5387(7) 0.0637(6) 0.3443(3) 0.0454(15) Uani 1 1 d . . . B -1
H2 H 0.450104 0.083507 0.329833 0.054 Uiso 1 1 calc R U . B -1
C29 C 0.7331(7) 0.4005(7) 0.0135(3) 0.0566(18) Uani 1 1 d . . . B -1
H29 H 0.783486 0.427459 -0.019544 0.068 Uiso 1 1 calc R U . B -1
C52 C 0.4348(7) 0.7691(6) 0.3149(3) 0.0525(17) Uani 1 1 d . . . B -1
H52 H 0.527181 0.774830 0.312926 0.063 Uiso 1 1 calc R U . B -1
C30 C 0.7636(8) 0.2798(7) 0.0309(3) 0.063(2) Uani 1 1 d . . . B -1
H30 H 0.834458 0.223366 0.009346 0.075 Uiso 1 1 calc R U . B -1
C45 C 0.3504(7) 0.2912(6) 0.4161(3) 0.0485(16) Uani 1 1 d . . . B -1
H45 H 0.293580 0.265995 0.398902 0.058 Uiso 1 1 calc R U . B -1
C5 C 0.8060(8) -0.0003(6) 0.3870(3) 0.0565(18) Uani 1 1 d . . . B -1
H5 H 0.894513 -0.021281 0.401754 0.068 Uiso 1 1 calc R U . B -1
C8 C 0.5121(6) 0.5820(6) 0.2089(2) 0.0404(14) Uani 1 1 d . . . B -1
H8 H 0.587459 0.611437 0.207547 0.048 Uiso 1 1 calc R U . B -1
C16 C -0.1818(7) 0.7667(7) 0.0795(3) 0.061(2) Uani 1 1 d . . . B -1
H16 H -0.247218 0.823215 0.055080 0.074 Uiso 1 1 calc R U . B -1
C55 C 0.1607(6) 0.7510(5) 0.3217(3) 0.0427(14) Uani 1 1 d . . . B -1
H55 H 0.067827 0.746025 0.323937 0.051 Uiso 1 1 calc R U . B -1
C58 C -0.1679(6) 0.5512(7) 0.3431(3) 0.061(2) Uani 1 1 d . . . B -1
H58 H -0.232211 0.552978 0.319576 0.073 Uiso 1 1 calc R U . B -1
C11 C 0.2789(8) 0.8716(6) 0.1317(3) 0.0547(17) Uani 1 1 d . . . B -1
H11 H 0.282905 0.949685 0.119674 0.066 Uiso 1 1 calc R U . B -1
C53 C 0.3090(8) 0.8738(6) 0.3120(3) 0.0569(18) Uani 1 1 d . . . B -1
H53 H 0.315853 0.950572 0.308007 0.068 Uiso 1 1 calc R U . B -1
C28 C 0.6266(8) 0.4843(6) 0.0450(3) 0.0539(17) Uani 1 1 d . . . B -1
H28 H 0.603502 0.568239 0.032842 0.065 Uiso 1 1 calc R U . B -1
C59 C -0.2207(6) 0.5727(6) 0.3970(3) 0.0569(18) Uani 1 1 d . . . B -1
H59 H -0.320864 0.589328 0.410013 0.08(2) Uiso 1 1 calc R . . B -1
C6 C 0.7499(6) 0.1104(6) 0.3514(3) 0.0453(15) Uani 1 1 d . . . B -1
C43 C 0.2980(7) 0.3065(6) 0.0948(3) 0.0516(17) Uani 1 1 d . . . B -1
H43 H 0.356586 0.347457 0.071916 0.062 Uiso 1 1 calc R U . B -1
C39 C 0.2470(7) 0.1846(6) 0.1799(3) 0.0510(16) Uani 1 1 d . . . B -1
H39 H 0.270024 0.142686 0.215450 0.061 Uiso 1 1 calc R U . B -1
C60 C -0.1262(7) 0.5697(6) 0.4315(3) 0.0532(17) Uani 1 1 d . . . B -1
H60 H -0.162291 0.585290 0.468040 0.064 Uiso 1 1 calc R U . B -1
C18 C -0.1026(7) 0.5710(7) 0.1375(3) 0.0523(17) Uani 1 1 d . . . B -1
H18 H -0.115943 0.497290 0.153036 0.063 Uiso 1 1 calc R U . B -1
C54 C 0.1728(8) 0.8645(6) 0.3151(3) 0.0577(18) Uani 1 1 d . . . B -1
H54 H 0.087687 0.935509 0.312662 0.069 Uiso 1 1 calc R U . B -1
C46 C 0.4190(9) 0.2150(7) 0.4615(3) 0.062(2) Uani 1 1 d . . . B -1
H46 H 0.409123 0.139202 0.474653 0.075 Uiso 1 1 calc R U . B -1
C10 C 0.3865(7) 0.7831(6) 0.1607(3) 0.0523(17) Uani 1 1 d . . . B -1
H10 H 0.466379 0.800535 0.166340 0.063 Uiso 1 1 calc R U . B -1
C3 C 0.5960(8) -0.0458(6) 0.3785(3) 0.0577(18) Uani 1 1 d . . . B -1
H3 H 0.545219 -0.099780 0.387532 0.069 Uiso 1 1 calc R U . B -1
C35 C 0.8264(8) -0.1190(6) 0.2268(3) 0.059(2) Uani 1 1 d . . . B -1
H35 H 0.897617 -0.195323 0.238135 0.070 Uiso 1 1 calc R U . B -1
C17 C -0.1993(7) 0.6570(7) 0.1023(3) 0.064(2) Uani 1 1 d . . . B -1
H17 H -0.277203 0.640959 0.093769 0.076 Uiso 1 1 calc R U . B -1
C36 C 0.6964(8) -0.1127(6) 0.2133(3) 0.0566(18) Uani 1 1 d . . . B -1
H36 H 0.679208 -0.184507 0.215028 0.068 Uiso 1 1 calc R U . B -1
C41 C 0.0894(8) 0.2451(8) 0.1077(5) 0.080(3) Uani 1 1 d . . . B -1
H41 H 0.006678 0.245550 0.094620 0.096 Uiso 1 1 calc R U . B -1
C42 C 0.1755(9) 0.3057(7) 0.0752(4) 0.070(2) Uani 1 1 d . . . B -1
H42 H 0.152131 0.346844 0.039587 0.084 Uiso 1 1 calc R U . B -1
C40 C 0.1253(8) 0.1839(7) 0.1594(4) 0.068(2) Uani 1 1 d . . . B -1
H40 H 0.067753 0.140876 0.181287 0.081 Uiso 1 1 calc R U . B -1
C47 C 0.5026(8) 0.2530(8) 0.4872(3) 0.068(2) Uani 1 1 d . . . B -1
H47 H 0.551719 0.201537 0.517226 0.082 Uiso 1 1 calc R U . B -1
C48 C 0.5132(8) 0.3642(8) 0.4691(3) 0.071(2) Uani 1 1 d . . . B -1
H48 H 0.568025 0.389712 0.487094 0.085 Uiso 1 1 calc R U . B -1
C4 C 0.7288(9) -0.0776(7) 0.3999(3) 0.065(2) Uani 1 1 d . . . B -1
H4 H 0.765672 -0.152308 0.423332 0.078 Uiso 1 1 calc R U . B -1
C62 C -0.0479(18) 0.2168(11) 0.4547(5) 0.171(7) Uani 1 1 d . . . . .
H62A H -0.129514 0.208694 0.441379 0.205 Uiso 1 1 calc R U . . .
H62B H -0.032574 0.289345 0.432465 0.205 Uiso 1 1 calc R U . . .
Cl4 Cl 0.4692(11) -0.0783(8) -0.0078(4) 0.151(3) Uani 0.5 1 d . . P A -2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cl2 0.181(7) 0.160(5) 0.167(7) -0.046(5) 0.046(5) -0.067(6)
C63 0.139(8) 0.140(8) 0.140(8) -0.0216(16) -0.0164(14) -0.052(3)
Ru1 0.0207(2) 0.0285(3) 0.0297(3) -0.00501(18) -0.00244(15) -0.00979(16)
P1 0.0258(6) 0.0315(8) 0.0310(8) -0.0081(6) -0.0019(5) -0.0106(6)
P2 0.0218(6) 0.0337(8) 0.0333(8) -0.0082(6) -0.0019(5) -0.0100(6)
S1 0.0347(7) 0.0571(11) 0.0654(11) -0.0021(9) -0.0193(7) -0.0143(7)
Cl1 0.197(3) 0.096(2) 0.135(3) -0.0271(19) -0.096(3) -0.012(2)
Cl3 0.149(3) 0.121(3) 0.145(3) -0.007(2) -0.003(2) -0.068(2)
N1 0.030(2) 0.040(3) 0.037(3) -0.012(2) -0.0018(19) -0.012(2)
N2 0.029(2) 0.042(3) 0.055(3) -0.004(3) -0.010(2) -0.015(2)
N3 0.029(2) 0.031(3) 0.037(3) -0.001(2) -0.0037(18) -0.0096(19)
O1 0.057(3) 0.075(3) 0.062(3) -0.009(2) 0.005(2) -0.047(3)
C56 0.026(2) 0.033(3) 0.040(3) -0.011(3) -0.001(2) -0.011(2)
C24 0.034(3) 0.041(4) 0.027(3) -0.013(3) -0.001(2) -0.002(2)
C33 0.033(3) 0.039(4) 0.044(4) -0.011(3) 0.000(2) -0.008(3)
C50 0.032(3) 0.041(3) 0.035(3) -0.010(3) 0.000(2) -0.014(2)
C26 0.034(3) 0.036(3) 0.026(3) -0.005(2) -0.005(2) -0.011(2)
C32 0.032(3) 0.029(3) 0.033(3) -0.004(2) 0.002(2) -0.009(2)
C44 0.029(3) 0.043(4) 0.034(3) -0.011(3) 0.000(2) -0.009(2)
C51 0.034(3) 0.045(4) 0.052(4) -0.014(3) -0.003(3) -0.017(3)
C22 0.033(3) 0.032(3) 0.033(3) -0.012(3) 0.000(2) -0.007(2)
C31 0.058(4) 0.040(4) 0.043(4) -0.007(3) 0.008(3) -0.008(3)
C21 0.022(2) 0.033(3) 0.033(3) -0.010(2) -0.001(2) -0.006(2)
C25 0.029(3) 0.041(3) 0.039(3) -0.006(3) -0.001(2) -0.016(3)
C1 0.032(3) 0.030(3) 0.032(3) 0.001(3) -0.005(2) -0.006(2)
C38 0.031(3) 0.038(3) 0.041(4) -0.016(3) -0.006(2) -0.010(2)
C49 0.054(4) 0.066(5) 0.048(4) 0.009(4) -0.025(3) -0.028(3)
C7 0.029(3) 0.039(3) 0.048(4) -0.011(3) -0.005(2) -0.015(2)
C57 0.031(3) 0.069(5) 0.046(4) -0.023(3) 0.005(3) -0.015(3)
C14 0.058(4) 0.047(4) 0.041(4) -0.007(3) -0.012(3) 0.005(3)
C23 0.036(3) 0.029(3) 0.032(3) -0.010(3) -0.001(2) -0.001(2)
C9 0.036(3) 0.038(3) 0.041(3) -0.009(3) -0.001(2) -0.016(3)
C15 0.044(3) 0.041(4) 0.040(4) -0.008(3) -0.003(3) 0.004(3)
C12 0.049(3) 0.028(3) 0.042(4) -0.006(3) -0.002(3) -0.007(3)
C27 0.051(3) 0.041(4) 0.036(3) -0.009(3) 0.003(3) -0.017(3)
C61 0.034(3) 0.057(4) 0.043(4) -0.020(3) 0.002(2) -0.014(3)
C20 0.032(3) 0.032(3) 0.037(3) -0.009(3) -0.003(2) -0.009(2)
C13 0.067(4) 0.033(4) 0.043(4) -0.002(3) -0.004(3) -0.003(3)
C19 0.029(3) 0.045(4) 0.033(3) -0.014(3) -0.005(2) -0.004(2)
C37 0.042(3) 0.043(4) 0.058(4) -0.013(3) -0.004(3) -0.013(3)
C34 0.038(3) 0.058(5) 0.042(4) -0.005(3) -0.003(3) 0.000(3)
C2 0.051(3) 0.040(4) 0.042(4) -0.002(3) -0.010(3) -0.013(3)
C29 0.057(4) 0.068(5) 0.039(4) 0.002(4) 0.006(3) -0.029(4)
C52 0.053(4) 0.055(4) 0.062(4) -0.015(4) -0.003(3) -0.033(3)
C30 0.057(4) 0.069(5) 0.039(4) -0.009(4) 0.014(3) -0.008(4)
C45 0.056(4) 0.050(4) 0.041(4) -0.011(3) -0.004(3) -0.020(3)
C5 0.053(4) 0.045(4) 0.054(4) 0.004(3) -0.020(3) 0.000(3)
C8 0.034(3) 0.045(4) 0.046(4) -0.012(3) 0.000(2) -0.018(3)
C16 0.050(4) 0.067(5) 0.051(4) -0.006(4) -0.027(3) 0.003(3)
C55 0.034(3) 0.043(4) 0.049(4) -0.006(3) -0.008(3) -0.012(3)
C58 0.025(3) 0.093(6) 0.067(5) -0.031(4) -0.007(3) -0.015(3)
C11 0.067(4) 0.030(4) 0.062(5) 0.001(3) -0.011(3) -0.015(3)
C53 0.070(5) 0.040(4) 0.070(5) -0.011(3) -0.007(4) -0.029(4)
C28 0.076(5) 0.050(4) 0.042(4) -0.005(3) 0.000(3) -0.033(4)
C59 0.026(3) 0.072(5) 0.065(5) -0.016(4) 0.010(3) -0.014(3)
C6 0.038(3) 0.046(4) 0.046(4) -0.006(3) -0.007(3) -0.009(3)
C43 0.045(3) 0.057(4) 0.058(4) -0.016(4) -0.016(3) -0.016(3)
C39 0.043(3) 0.051(4) 0.067(5) -0.017(3) -0.005(3) -0.022(3)
C60 0.039(3) 0.063(5) 0.045(4) -0.013(3) 0.010(3) -0.011(3)
C18 0.040(3) 0.060(4) 0.054(4) -0.013(3) -0.016(3) -0.009(3)
C54 0.059(4) 0.036(4) 0.070(5) -0.011(3) -0.007(3) -0.008(3)
C46 0.082(5) 0.048(4) 0.038(4) 0.001(3) -0.001(4) -0.011(4)
C10 0.056(4) 0.039(4) 0.065(5) 0.001(3) -0.010(3) -0.023(3)
C3 0.078(5) 0.047(4) 0.051(4) 0.000(3) -0.009(4) -0.029(4)
C35 0.065(4) 0.040(4) 0.035(4) 0.007(3) -0.004(3) 0.011(3)
C17 0.047(4) 0.076(6) 0.070(5) -0.019(4) -0.025(3) -0.012(4)
C36 0.058(4) 0.038(4) 0.063(5) -0.007(3) -0.003(3) -0.009(3)
C41 0.048(4) 0.072(6) 0.134(9) -0.040(6) -0.036(5) -0.013(4)
C42 0.069(5) 0.072(5) 0.077(6) -0.019(4) -0.041(4) -0.015(4)
C40 0.046(4) 0.061(5) 0.108(7) -0.025(5) -0.012(4) -0.027(4)
C47 0.059(4) 0.088(6) 0.040(4) -0.005(4) -0.014(3) -0.007(4)
C48 0.064(5) 0.089(6) 0.064(5) 0.000(5) -0.028(4) -0.031(4)
C4 0.069(5) 0.046(4) 0.063(5) 0.005(4) -0.014(4) -0.006(4)
C62 0.273(19) 0.098(9) 0.122(11) -0.014(8) -0.103(12) -0.012(11)
Cl4 0.158(6) 0.121(4) 0.155(5) -0.037(5) -0.068(5) -0.002(4)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cl2 C63 1.973(10) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 Cl4 1.692(12) . ?
Ru1 P1 2.4185(14) . ?
Ru1 P2 2.4102(14) . ?
Ru1 N1 2.152(5) . ?
Ru1 N3 2.072(4) . ?
Ru1 C21 2.107(5) . ?
Ru1 C25 1.856(5) . ?
P1 C26 1.840(5) . ?
P1 C32 1.838(6) . ?
P1 C38 1.836(5) . ?
P2 C56 1.842(5) . ?
P2 C50 1.833(6) . ?
P2 C44 1.835(6) . ?
S1 C7 1.757(6) . ?
S1 C6 1.740(7) . ?
Cl1 C62 1.709(13) . ?
Cl3 C62 1.703(13) . ?
N1 C1 1.387(7) . ?
N1 C7 1.336(7) . ?
N2 N3 1.396(6) . ?
N2 C7 1.312(7) . ?
N3 C8 1.300(7) . ?
O1 C25 1.144(6) . ?
C56 C57 1.376(8) . ?
C56 C61 1.371(8) . ?
C24 C23 1.436(8) . ?
C24 C15 1.419(8) . ?
C24 C19 1.394(8) . ?
C33 H33 0.9300 . ?
C33 C32 1.383(8) . ?
C33 C34 1.361(8) . ?
C50 C51 1.391(7) . ?
C50 C55 1.394(8) . ?
C26 C31 1.387(8) . ?
C26 C27 1.371(8) . ?
C32 C37 1.396(8) . ?
C44 C49 1.386(8) . ?
C44 C45 1.383(8) . ?
C51 H51 0.9300 . ?
C51 C52 1.374(8) . ?
C22 C21 1.466(7) . ?
C22 C23 1.427(8) . ?
C22 C9 1.424(7) . ?
C31 H31 0.9300 . ?
C31 C30 1.391(9) . ?
C21 C20 1.364(7) . ?
C1 C2 1.387(8) . ?
C1 C6 1.401(8) . ?
C38 C43 1.368(9) . ?
C38 C39 1.389(8) . ?
C49 H49 0.9300 . ?
C49 C48 1.372(10) . ?
C57 H57 0.9300 . ?
C57 C58 1.397(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.416(9) . ?
C14 C13 1.332(10) . ?
C23 C12 1.415(8) . ?
C9 C8 1.451(8) . ?
C9 C10 1.408(8) . ?
C15 C16 1.393(9) . ?
C12 C13 1.430(9) . ?
C12 C11 1.379(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(8) . ?
C61 H61 0.9300 . ?
C61 C60 1.395(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.421(8) . ?
C13 H13 0.9300 . ?
C19 C18 1.409(8) . ?
C37 H37 0.9300 . ?
C37 C36 1.401(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.373(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.341(10) . ?
C29 C28 1.379(9) . ?
C52 H52 0.9300 . ?
C52 C53 1.372(9) . ?
C30 H30 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.379(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(9) . ?
C5 C4 1.365(10) . ?
C8 H8 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.373(10) . ?
C55 H55 0.9300 . ?
C55 C54 1.381(9) . ?
C58 H58 0.9300 . ?
C58 C59 1.366(9) . ?
C11 H11 0.9300 . ?
C11 C10 1.355(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.374(9) . ?
C28 H28 0.9300 . ?
C59 H59 0.9300 . ?
C59 C60 1.365(9) . ?
C43 H43 0.9300 . ?
C43 C42 1.388(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.392(9) . ?
C60 H60 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.370(9) . ?
C54 H54 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.381(11) . ?
C10 H10 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.387(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.354(10) . ?
C17 H17 0.9300 . ?
C36 H36 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.360(12) . ?
C41 C40 1.359(12) . ?
C42 H42 0.9300 . ?
C40 H40 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.347(11) . ?
C48 H48 0.9300 . ?
C4 H4 0.9300 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
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
Cl2 C63 Cl2 117.9(6) 2_655 . ?
Cl2 C63 H63A 111.6 . . ?
Cl2 C63 H63A 100.6 2_655 . ?
Cl2 C63 H63B 111.6 . . ?
Cl2 C63 H63B 104.9 2_655 . ?
H63A C63 H63B 109.4 . . ?
Cl4 C63 Cl2 17.4(5) . 2_655 ?
Cl4 C63 Cl2 100.7(7) . . ?
Cl4 C63 H63A 111.6 . . ?
Cl4 C63 H63B 111.6 . . ?
P2 Ru1 P1 176.87(5) . . ?
N1 Ru1 P1 90.00(12) . . ?
N1 Ru1 P2 90.68(12) . . ?
N3 Ru1 P1 95.47(13) . . ?
N3 Ru1 P2 87.65(13) . . ?
N3 Ru1 N1 75.65(17) . . ?
N3 Ru1 C21 90.84(18) . . ?
C21 Ru1 P1 87.95(14) . . ?
C21 Ru1 P2 92.11(14) . . ?
C21 Ru1 N1 166.08(18) . . ?
C25 Ru1 P1 90.34(17) . . ?
C25 Ru1 P2 86.54(18) . . ?
C25 Ru1 N1 98.9(2) . . ?
C25 Ru1 N3 172.0(2) . . ?
C25 Ru1 C21 94.8(2) . . ?
C26 P1 Ru1 120.43(18) . . ?
C32 P1 Ru1 113.88(18) . . ?
C32 P1 C26 100.6(2) . . ?
C38 P1 Ru1 112.54(17) . . ?
C38 P1 C26 101.8(3) . . ?
C38 P1 C32 105.8(3) . . ?
C56 P2 Ru1 117.91(18) . . ?
C50 P2 Ru1 117.58(18) . . ?
C50 P2 C56 102.0(2) . . ?
C50 P2 C44 104.9(3) . . ?
C44 P2 Ru1 111.44(18) . . ?
C44 P2 C56 101.0(2) . . ?
C6 S1 C7 89.5(3) . . ?
C1 N1 Ru1 138.9(4) . . ?
C7 N1 Ru1 109.3(4) . . ?
C7 N1 C1 111.8(5) . . ?
C7 N2 N3 109.4(4) . . ?
N2 N3 Ru1 118.6(3) . . ?
C8 N3 Ru1 127.5(4) . . ?
C8 N3 N2 112.8(4) . . ?
C57 C56 P2 120.6(4) . . ?
C61 C56 P2 120.5(4) . . ?
C61 C56 C57 119.0(5) . . ?
C15 C24 C23 120.4(6) . . ?
C19 C24 C23 119.4(5) . . ?
C19 C24 C15 120.2(6) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C34 C33 C32 121.2(6) . . ?
C51 C50 P2 120.5(4) . . ?
C51 C50 C55 118.1(5) . . ?
C55 C50 P2 121.4(4) . . ?
C31 C26 P1 120.3(4) . . ?
C27 C26 P1 121.3(4) . . ?
C27 C26 C31 118.3(5) . . ?
C33 C32 P1 116.8(4) . . ?
C33 C32 C37 118.8(5) . . ?
C37 C32 P1 124.4(4) . . ?
C49 C44 P2 125.6(5) . . ?
C45 C44 P2 117.3(5) . . ?
C45 C44 C49 117.1(6) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 C50 121.2(6) . . ?
C52 C51 H51 119.4 . . ?
C23 C22 C21 120.2(5) . . ?
C9 C22 C21 123.7(5) . . ?
C9 C22 C23 116.1(5) . . ?
C26 C31 H31 120.0 . . ?
C26 C31 C30 120.1(6) . . ?
C30 C31 H31 120.0 . . ?
C22 C21 Ru1 123.3(4) . . ?
C20 C21 Ru1 121.0(4) . . ?
C20 C21 C22 115.7(5) . . ?
O1 C25 Ru1 174.6(5) . . ?
N1 C1 C6 114.3(5) . . ?
C2 C1 N1 126.7(5) . . ?
C2 C1 C6 118.9(5) . . ?
C43 C38 P1 120.9(5) . . ?
C43 C38 C39 118.3(6) . . ?
C39 C38 P1 120.5(5) . . ?
C44 C49 H49 119.4 . . ?
C48 C49 C44 121.2(7) . . ?
C48 C49 H49 119.4 . . ?
N1 C7 S1 114.0(4) . . ?
N2 C7 S1 119.0(4) . . ?
N2 C7 N1 126.9(5) . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.4(6) . . ?
C58 C57 H57 119.8 . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.1(6) . . ?
C22 C23 C24 120.2(5) . . ?
C12 C23 C24 118.1(5) . . ?
C12 C23 C22 121.7(5) . . ?
C22 C9 C8 126.6(5) . . ?
C10 C9 C22 120.0(5) . . ?
C10 C9 C8 113.4(5) . . ?
C14 C15 C24 119.0(6) . . ?
C16 C15 C24 118.1(6) . . ?
C16 C15 C14 122.9(6) . . ?
C23 C12 C13 119.4(6) . . ?
C11 C12 C23 119.4(6) . . ?
C11 C12 C13 121.2(6) . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(6) . . ?
C28 C27 H27 119.6 . . ?
C56 C61 H61 119.7 . . ?
C56 C61 C60 120.5(6) . . ?
C60 C61 H61 119.7 . . ?
C21 C20 H20 117.0 . . ?
C21 C20 C19 126.0(5) . . ?
C19 C20 H20 117.0 . . ?
C14 C13 C12 121.9(6) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C24 C19 C20 118.4(5) . . ?
C24 C19 C18 119.3(5) . . ?
C18 C19 C20 122.2(6) . . ?
C32 C37 H37 120.4 . . ?
C32 C37 C36 119.2(6) . . ?
C36 C37 H37 120.4 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.9(6) . . ?
C35 C34 H34 120.1 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(6) . . ?
C3 C2 H2 120.1 . . ?
C30 C29 H29 120.3 . . ?
C30 C29 C28 119.5(6) . . ?
C28 C29 H29 120.3 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(6) . . ?
C53 C52 H52 119.9 . . ?
C31 C30 H30 119.4 . . ?
C29 C30 C31 121.2(6) . . ?
C29 C30 H30 119.4 . . ?
C44 C45 H45 119.1 . . ?
C46 C45 C44 121.7(7) . . ?
C46 C45 H45 119.1 . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(7) . . ?
N3 C8 C9 126.4(5) . . ?
N3 C8 H8 116.8 . . ?
C9 C8 H8 116.8 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.6(6) . . ?
C17 C16 H16 119.2 . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 120.1(6) . . ?
C54 C55 H55 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0(6) . . ?
C59 C58 H58 120.0 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.3(6) . . ?
C10 C11 H11 119.9 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.5(6) . . ?
C54 C53 H53 120.2 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.1(6) . . ?
C29 C28 H28 119.9 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0(5) . . ?
C60 C59 H59 120.0 . . ?
C1 C6 S1 110.3(5) . . ?
C5 C6 S1 128.8(5) . . ?
C5 C6 C1 120.8(6) . . ?
C38 C43 H43 119.5 . . ?
C38 C43 C42 121.0(7) . . ?
C42 C43 H43 119.5 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.9(7) . . ?
C40 C39 H39 120.1 . . ?
C61 C60 H60 119.9 . . ?
C59 C60 C61 120.1(6) . . ?
C59 C60 H60 119.9 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.3(7) . . ?
C17 C18 H18 119.8 . . ?
C55 C54 H54 119.6 . . ?
C53 C54 C55 120.9(6) . . ?
C53 C54 H54 119.6 . . ?
C45 C46 H46 120.5 . . ?
C45 C46 C47 119.0(7) . . ?
C47 C46 H46 120.5 . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.2(6) . . ?
C11 C10 H10 118.9 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(7) . . ?
C4 C3 H3 119.5 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(6) . . ?
C36 C35 H35 119.6 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(7) . . ?
C18 C17 H17 119.8 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.1(6) . . ?
C35 C36 H36 119.9 . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.5(7) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 C43 120.4(8) . . ?
C41 C42 H42 119.8 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.9(7) . . ?
C41 C40 H40 119.6 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.3(7) . . ?
C48 C47 H47 119.9 . . ?
C49 C48 H48 119.7 . . ?
C47 C48 C49 120.6(8) . . ?
C47 C48 H48 119.7 . . ?
C5 C4 C3 120.7(7) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
Cl1 C62 H62A 108.1 . . ?
Cl1 C62 H62B 108.1 . . ?
Cl3 C62 Cl1 117.0(7) . . ?
Cl3 C62 H62A 108.1 . . ?
Cl3 C62 H62B 108.1 . . ?
H62A C62 H62B 107.3 . . ?
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
Ru1 P1 C26 C31 152.7(4) . . . . ?
Ru1 P1 C26 C27 -31.8(5) . . . . ?
Ru1 P1 C32 C33 -68.3(4) . . . . ?
Ru1 P1 C32 C37 112.5(5) . . . . ?
Ru1 P1 C38 C43 111.0(5) . . . . ?
Ru1 P1 C38 C39 -62.7(5) . . . . ?
Ru1 P2 C56 C57 -23.7(6) . . . . ?
Ru1 P2 C56 C61 156.4(4) . . . . ?
Ru1 P2 C50 C51 -66.2(5) . . . . ?
Ru1 P2 C50 C55 111.0(5) . . . . ?
Ru1 P2 C44 C49 117.5(5) . . . . ?
Ru1 P2 C44 C45 -61.6(4) . . . . ?
Ru1 N1 C1 C2 6.0(9) . . . . ?
Ru1 N1 C1 C6 -176.7(4) . . . . ?
Ru1 N1 C7 S1 177.9(3) . . . . ?
Ru1 N1 C7 N2 -2.8(7) . . . . ?
Ru1 N3 C8 C9 -8.1(9) . . . . ?
Ru1 C21 C20 C19 -178.3(4) . . . . ?
P1 C26 C31 C30 176.2(6) . . . . ?
P1 C26 C27 C28 -175.8(5) . . . . ?
P1 C32 C37 C36 -178.1(5) . . . . ?
P1 C38 C43 C42 -172.1(5) . . . . ?
P1 C38 C39 C40 172.7(5) . . . . ?
P2 C56 C57 C58 -179.5(5) . . . . ?
P2 C56 C61 C60 178.6(5) . . . . ?
P2 C50 C51 C52 179.6(5) . . . . ?
P2 C50 C55 C54 -178.5(5) . . . . ?
P2 C44 C49 C48 -175.6(5) . . . . ?
P2 C44 C45 C46 176.2(5) . . . . ?
N1 C1 C2 C3 -179.9(6) . . . . ?
N1 C1 C6 S1 -2.3(7) . . . . ?
N1 C1 C6 C5 178.4(5) . . . . ?
N2 N3 C8 C9 -176.1(5) . . . . ?
N3 N2 C7 S1 179.9(4) . . . . ?
N3 N2 C7 N1 0.6(8) . . . . ?
C56 P2 C50 C51 163.1(5) . . . . ?
C56 P2 C50 C55 -19.6(5) . . . . ?
C56 P2 C44 C49 -116.5(5) . . . . ?
C56 P2 C44 C45 64.4(5) . . . . ?
C56 C57 C58 C59 0.3(11) . . . . ?
C56 C61 C60 C59 1.4(10) . . . . ?
C24 C23 C12 C13 -0.3(8) . . . . ?
C24 C23 C12 C11 -178.8(5) . . . . ?
C24 C15 C16 C17 2.4(10) . . . . ?
C24 C19 C18 C17 1.7(9) . . . . ?
C33 C32 C37 C36 2.8(9) . . . . ?
C33 C34 C35 C36 1.0(10) . . . . ?
C50 P2 C56 C57 106.7(5) . . . . ?
C50 P2 C56 C61 -73.1(5) . . . . ?
C50 P2 C44 C49 -10.8(6) . . . . ?
C50 P2 C44 C45 170.1(4) . . . . ?
C50 C51 C52 C53 -1.8(10) . . . . ?
C50 C55 C54 C53 -0.3(10) . . . . ?
C26 P1 C32 C33 62.0(5) . . . . ?
C26 P1 C32 C37 -117.2(5) . . . . ?
C26 P1 C38 C43 -19.3(5) . . . . ?
C26 P1 C38 C39 167.0(5) . . . . ?
C26 C31 C30 C29 0.0(12) . . . . ?
C26 C27 C28 C29 -0.6(10) . . . . ?
C32 P1 C26 C31 26.7(5) . . . . ?
C32 P1 C26 C27 -157.8(5) . . . . ?
C32 P1 C38 C43 -124.0(5) . . . . ?
C32 P1 C38 C39 62.2(5) . . . . ?
C32 C33 C34 C35 0.7(9) . . . . ?
C32 C37 C36 C35 -1.2(10) . . . . ?
C44 P2 C56 C57 -145.3(5) . . . . ?
C44 P2 C56 C61 34.8(5) . . . . ?
C44 P2 C50 C51 58.2(5) . . . . ?
C44 P2 C50 C55 -124.6(5) . . . . ?
C44 C49 C48 C47 -1.5(12) . . . . ?
C44 C45 C46 C47 0.4(10) . . . . ?
C51 C50 C55 C54 -1.2(9) . . . . ?
C51 C52 C53 C54 0.2(11) . . . . ?
C22 C21 C20 C19 0.3(8) . . . . ?
C22 C23 C12 C13 179.2(5) . . . . ?
C22 C23 C12 C11 0.7(8) . . . . ?
C22 C9 C8 N3 -4.9(10) . . . . ?
C22 C9 C10 C11 -1.9(10) . . . . ?
C31 C26 C27 C28 -0.3(9) . . . . ?
C21 C22 C23 C24 -4.6(7) . . . . ?
C21 C22 C23 C12 175.9(5) . . . . ?
C21 C22 C9 C8 6.9(9) . . . . ?
C21 C22 C9 C10 -175.5(5) . . . . ?
C21 C20 C19 C24 -2.0(8) . . . . ?
C21 C20 C19 C18 179.8(5) . . . . ?
C1 N1 C7 S1 -1.5(6) . . . . ?
C1 N1 C7 N2 177.9(6) . . . . ?
C1 C2 C3 C4 -0.7(10) . . . . ?
C38 P1 C26 C31 -82.1(5) . . . . ?
C38 P1 C26 C27 93.4(5) . . . . ?
C38 P1 C32 C33 167.5(4) . . . . ?
C38 P1 C32 C37 -11.6(6) . . . . ?
C38 C43 C42 C41 -0.8(11) . . . . ?
C38 C39 C40 C41 -0.4(10) . . . . ?
C49 C44 C45 C46 -3.0(9) . . . . ?
C7 S1 C6 C1 1.2(5) . . . . ?
C7 S1 C6 C5 -179.6(6) . . . . ?
C7 N1 C1 C2 -174.9(5) . . . . ?
C7 N1 C1 C6 2.5(7) . . . . ?
C7 N2 N3 Ru1 2.2(6) . . . . ?
C7 N2 N3 C8 171.4(5) . . . . ?
C57 C56 C61 C60 -1.3(9) . . . . ?
C57 C58 C59 C60 -0.2(12) . . . . ?
C14 C15 C16 C17 -176.6(6) . . . . ?
C23 C24 C15 C14 -1.5(8) . . . . ?
C23 C24 C15 C16 179.4(5) . . . . ?
C23 C24 C19 C20 0.4(7) . . . . ?
C23 C24 C19 C18 178.6(5) . . . . ?
C23 C22 C21 Ru1 -178.4(4) . . . . ?
C23 C22 C21 C20 3.0(7) . . . . ?
C23 C22 C9 C8 -171.2(5) . . . . ?
C23 C22 C9 C10 6.4(8) . . . . ?
C23 C12 C13 C14 -1.0(9) . . . . ?
C23 C12 C11 C10 4.2(10) . . . . ?
C9 C22 C21 Ru1 3.5(7) . . . . ?
C9 C22 C21 C20 -175.0(5) . . . . ?
C9 C22 C23 C24 173.6(5) . . . . ?
C9 C22 C23 C12 -5.9(8) . . . . ?
C15 C24 C23 C22 -178.0(5) . . . . ?
C15 C24 C23 C12 1.5(8) . . . . ?
C15 C24 C19 C20 -178.8(5) . . . . ?
C15 C24 C19 C18 -0.6(8) . . . . ?
C15 C14 C13 C12 1.0(10) . . . . ?
C15 C16 C17 C18 -1.4(11) . . . . ?
C12 C11 C10 C9 -3.7(11) . . . . ?
C27 C26 C31 C30 0.6(10) . . . . ?
C61 C56 C57 C58 0.4(10) . . . . ?
C20 C19 C18 C17 179.8(6) . . . . ?
C13 C14 C15 C24 0.2(9) . . . . ?
C13 C14 C15 C16 179.3(6) . . . . ?
C13 C12 C11 C10 -174.2(6) . . . . ?
C19 C24 C23 C22 2.9(7) . . . . ?
C19 C24 C23 C12 -177.7(5) . . . . ?
C19 C24 C15 C14 177.7(5) . . . . ?
C19 C24 C15 C16 -1.4(8) . . . . ?
C19 C18 C17 C16 -0.7(11) . . . . ?
C34 C33 C32 P1 178.2(5) . . . . ?
C34 C33 C32 C37 -2.6(9) . . . . ?
C34 C35 C36 C37 -0.7(10) . . . . ?
C2 C1 C6 S1 175.3(4) . . . . ?
C2 C1 C6 C5 -4.1(9) . . . . ?
C2 C3 C4 C5 -0.4(11) . . . . ?
C52 C53 C54 C55 0.8(11) . . . . ?
C30 C29 C28 C27 1.2(11) . . . . ?
C45 C44 C49 C48 3.5(9) . . . . ?
C45 C46 C47 C48 1.8(11) . . . . ?
C8 C9 C10 C11 176.0(6) . . . . ?
C55 C50 C51 C52 2.2(9) . . . . ?
C58 C59 C60 C61 -0.7(11) . . . . ?
C11 C12 C13 C14 177.5(6) . . . . ?
C28 C29 C30 C31 -0.9(12) . . . . ?
C6 S1 C7 N1 0.2(5) . . . . ?
C6 S1 C7 N2 -179.2(5) . . . . ?
C6 C1 C2 C3 2.9(9) . . . . ?
C6 C5 C4 C3 -0.7(11) . . . . ?
C43 C38 C39 C40 -1.3(9) . . . . ?
C39 C38 C43 C42 1.8(9) . . . . ?
C46 C47 C48 C49 -1.3(12) . . . . ?
C10 C9 C8 N3 177.4(6) . . . . ?
C42 C41 C40 C39 1.4(12) . . . . ?
C40 C41 C42 C43 -0.8(12) . . . . ?
C4 C5 C6 S1 -176.2(5) . . . . ?
C4 C5 C6 C1 3.0(10) . . . . ?
_shelx_res_file
;
TITL kp1_a.res in P-1
3a.res
created by SHELXL-2018/3 at 16:39:23 on 08-Nov-2019
CELL 0.71073 9.8421 11.9671 24.6276 77.378 78.715 66.813
ZERR 2 0.0007 0.0008 0.0018 0.003 0.003 0.003
LATT 1
SFAC C H Cl N O P Ru S
UNIT 125 92 6 6 2 4 2 2
EQIV $1 1-X,-Y,-Z
SADI 0.0001 Cl2 C63 Cl2 C63_$1
RIGU 0.001 0.001 Cl2 C63
ISOR 0.001 0.0002 C63
SIMU 0.0001 0.002 2 Cl2 Cl4
RIGU 0.0001 0.0001 Cl2 C63 Cl4
L.S. 4
PLAN 3
TEMP 23
CONF
FREE Cl2 C63_$1
BIND C63 Cl2_$1
BOND $H
MORE -1
list 4
fmap 2
acta
OMIT -3 52
OMIT 3 -1 7
REM
REM
REM
WGHT 0.080700 5.418500
FVAR 0.25241
PART -2
CL2 3 0.553308 0.120062 -0.004260 10.50000 0.18062 0.16034 =
0.16688 -0.04611 0.04586 -0.06651
C63 1 0.446722 0.013399 0.039231 10.50000 0.13943 0.14022 =
0.14004 -0.02164 -0.01635 -0.05152
AFIX 23
H63A 2 0.491961 -0.033577 0.072782 10.50000 -1.20000
H63B 2 0.342387 0.060513 0.049478 10.50000 -1.20000
AFIX 0
PART 0
PART -1
RU1 7 0.383395 0.381696 0.253768 11.00000 0.02071 0.02849 =
0.02972 -0.00501 -0.00244 -0.00979
P1 6 0.480677 0.265653 0.176622 11.00000 0.02577 0.03152 =
0.03102 -0.00815 -0.00191 -0.01055
P2 6 0.276745 0.491867 0.332281 11.00000 0.02183 0.03369 =
0.03334 -0.00823 -0.00189 -0.00996
S1 8 0.828151 0.221797 0.324994 11.00000 0.03473 0.05712 =
0.06542 -0.00211 -0.01933 -0.01433
PART 0
CL1 3 -0.101924 0.241845 0.522730 11.00000 0.19701 0.09583 =
0.13512 -0.02708 -0.09589 -0.01193
CL3 3 0.108405 0.091927 0.442175 11.00000 0.14890 0.12056 =
0.14473 -0.00721 -0.00282 -0.06768
PART -1
N1 4 0.569730 0.259166 0.297352 11.00000 0.03009 0.04045 =
0.03675 -0.01228 -0.00183 -0.01215
N2 4 0.667043 0.415696 0.258413 11.00000 0.02873 0.04189 =
0.05468 -0.00374 -0.01007 -0.01454
N3 4 0.534406 0.469989 0.234188 11.00000 0.02892 0.03110 =
0.03696 -0.00106 -0.00373 -0.00960
O1 5 0.176015 0.247261 0.302735 11.00000 0.05683 0.07505 =
0.06151 -0.00948 0.00525 -0.04719
C56 1 0.078570 0.523040 0.358186 11.00000 0.02625 0.03256 =
0.04040 -0.01116 -0.00125 -0.01141
C24 1 0.033338 0.705684 0.127727 11.00000 0.03391 0.04069 =
0.02730 -0.01275 -0.00099 -0.00164
C33 1 0.749946 0.098092 0.208059 11.00000 0.03344 0.03905 =
0.04447 -0.01092 0.00046 -0.00761
AFIX 43
H33 2 0.770168 0.168741 0.205771 11.00000 0.03963
AFIX 0
C50 1 0.287643 0.643945 0.325146 11.00000 0.03230 0.04058 =
0.03545 -0.01016 -0.00038 -0.01369
C26 1 0.585164 0.320518 0.113163 11.00000 0.03353 0.03562 =
0.02550 -0.00454 -0.00463 -0.01063
C32 1 0.614118 0.108850 0.195340 11.00000 0.03223 0.02936 =
0.03299 -0.00434 0.00241 -0.00885
C44 1 0.363849 0.403986 0.395585 11.00000 0.02886 0.04320 =
0.03372 -0.01069 -0.00011 -0.00943
C51 1 0.424720 0.655639 0.320596 11.00000 0.03419 0.04517 =
0.05178 -0.01393 -0.00336 -0.01671
AFIX 43
H51 2 0.511059 0.585482 0.321445 11.00000 0.04060
AFIX 0
C22 1 0.258020 0.638108 0.176016 11.00000 0.03260 0.03220 =
0.03260 -0.01166 0.00032 -0.00735
C31 1 0.691118 0.237508 0.080570 11.00000 0.05809 0.04023 =
0.04270 -0.00673 0.00770 -0.00800
AFIX 43
H31 2 0.713723 0.153451 0.091954 11.00000 0.04193
AFIX 0
C21 1 0.238048 0.521682 0.200827 11.00000 0.02151 0.03342 =
0.03268 -0.01000 -0.00098 -0.00590
C25 1 0.252852 0.299422 0.281587 11.00000 0.02935 0.04117 =
0.03931 -0.00589 -0.00134 -0.01553
C1 1 0.613215 0.145048 0.331178 11.00000 0.03181 0.03039 =
0.03191 0.00114 -0.00451 -0.00584
C38 1 0.333819 0.248032 0.147253 11.00000 0.03122 0.03758 =
0.04117 -0.01592 -0.00640 -0.00986
C49 1 0.443731 0.440283 0.424174 11.00000 0.05433 0.06614 =
0.04844 0.00897 -0.02484 -0.02847
AFIX 43
H49 2 0.450398 0.517528 0.412737 11.00000 0.05172
AFIX 0
C7 1 0.672140 0.310288 0.289454 11.00000 0.02929 0.03941 =
0.04786 -0.01099 -0.00549 -0.01451
C57 1 -0.017510 0.526488 0.323547 11.00000 0.03056 0.06935 =
0.04576 -0.02287 0.00462 -0.01507
AFIX 43
H57 2 0.017960 0.512282 0.286841 11.00000 -1.20000
AFIX 0
C14 1 -0.052542 0.910197 0.071613 11.00000 0.05842 0.04708 =
0.04100 -0.00687 -0.01170 0.00539
AFIX 43
H14 2 -0.119185 0.969499 0.048350 11.00000 0.04659
AFIX 0
C23 1 0.152971 0.730104 0.141629 11.00000 0.03620 0.02924 =
0.03208 -0.01016 -0.00120 -0.00110
C9 1 0.381378 0.665735 0.182617 11.00000 0.03636 0.03808 =
0.04056 -0.00950 -0.00133 -0.01571
C15 1 -0.068555 0.795348 0.092107 11.00000 0.04396 0.04063 =
0.04020 -0.00793 -0.00338 0.00422
C12 1 0.163455 0.846458 0.119931 11.00000 0.04865 0.02829 =
0.04198 -0.00575 -0.00180 -0.00694
C27 1 0.553766 0.443760 0.094778 11.00000 0.05108 0.04093 =
0.03563 -0.00893 0.00285 -0.01669
AFIX 43
H27 2 0.482725 0.500861 0.115966 11.00000 -1.20000
AFIX 0
C61 1 0.024474 0.543462 0.412269 11.00000 0.03389 0.05698 =
0.04262 -0.01983 0.00182 -0.01384
AFIX 43
H61 2 0.088733 0.539762 0.436292 11.00000 -1.20000
AFIX 0
C20 1 0.119563 0.507209 0.186505 11.00000 0.03169 0.03226 =
0.03730 -0.00895 -0.00320 -0.00902
AFIX 43
H20 2 0.104637 0.434139 0.201957 11.00000 -1.20000
AFIX 0
C13 1 0.056294 0.934765 0.085073 11.00000 0.06705 0.03322 =
0.04289 -0.00230 -0.00360 -0.00337
AFIX 43
H13 2 0.062824 1.011564 0.071415 11.00000 0.05960
AFIX 0
C19 1 0.016864 0.593573 0.150135 11.00000 0.02856 0.04472 =
0.03328 -0.01368 -0.00474 -0.00415
C37 1 0.587600 0.001871 0.196731 11.00000 0.04164 0.04337 =
0.05846 -0.01280 -0.00404 -0.01271
AFIX 43
H37 2 0.498852 0.006587 0.186790 11.00000 -1.20000
AFIX 0
C34 1 0.854546 -0.013997 0.223861 11.00000 0.03779 0.05842 =
0.04185 -0.00451 -0.00333 0.00031
AFIX 43
H34 2 0.944874 -0.019506 0.232673 11.00000 -1.20000
AFIX 0
C2 1 0.538713 0.063652 0.344279 11.00000 0.05136 0.03996 =
0.04160 -0.00219 -0.01007 -0.01340
AFIX 43
H2 2 0.450104 0.083507 0.329833 11.00000 -1.20000
AFIX 0
C29 1 0.733144 0.400515 0.013495 11.00000 0.05738 0.06784 =
0.03941 0.00241 0.00608 -0.02875
AFIX 43
H29 2 0.783486 0.427459 -0.019544 11.00000 -1.20000
AFIX 0
C52 1 0.434790 0.769061 0.314868 11.00000 0.05318 0.05547 =
0.06221 -0.01493 -0.00347 -0.03278
AFIX 43
H52 2 0.527181 0.774830 0.312926 11.00000 -1.20000
AFIX 0
C30 1 0.763599 0.279797 0.030893 11.00000 0.05713 0.06900 =
0.03872 -0.00867 0.01389 -0.00804
AFIX 43
H30 2 0.834458 0.223366 0.009346 11.00000 -1.20000
AFIX 0
C45 1 0.350383 0.291157 0.416144 11.00000 0.05637 0.04967 =
0.04137 -0.01117 -0.00443 -0.01992
AFIX 43
H45 2 0.293580 0.265995 0.398902 11.00000 -1.20000
AFIX 0
C5 1 0.806027 -0.000287 0.387015 11.00000 0.05337 0.04519 =
0.05388 0.00363 -0.01969 -0.00001
AFIX 43
H5 2 0.894513 -0.021281 0.401754 11.00000 -1.20000
AFIX 0
C8 1 0.512150 0.582025 0.208913 11.00000 0.03395 0.04548 =
0.04567 -0.01242 0.00032 -0.01833
AFIX 43
H8 2 0.587459 0.611437 0.207547 11.00000 -1.20000
AFIX 0
C16 1 -0.181810 0.766678 0.079511 11.00000 0.05016 0.06687 =
0.05090 -0.00586 -0.02664 0.00313
AFIX 43
H16 2 -0.247218 0.823215 0.055080 11.00000 -1.20000
AFIX 0
C55 1 0.160746 0.751003 0.321734 11.00000 0.03383 0.04311 =
0.04940 -0.00573 -0.00770 -0.01192
AFIX 43
H55 2 0.067827 0.746025 0.323937 11.00000 -1.20000
AFIX 0
C58 1 -0.167950 0.551179 0.343145 11.00000 0.02535 0.09301 =
0.06652 -0.03056 -0.00660 -0.01482
AFIX 43
H58 2 -0.232211 0.552978 0.319576 11.00000 -1.20000
AFIX 0
C11 1 0.278901 0.871649 0.131699 11.00000 0.06727 0.02968 =
0.06198 0.00135 -0.01145 -0.01503
AFIX 43
H11 2 0.282905 0.949685 0.119674 11.00000 -1.20000
AFIX 0
C53 1 0.309015 0.873798 0.312005 11.00000 0.06964 0.03965 =
0.06998 -0.01085 -0.00681 -0.02862
AFIX 43
H53 2 0.315853 0.950572 0.308007 11.00000 -1.20000
AFIX 0
C28 1 0.626571 0.484345 0.045003 11.00000 0.07562 0.05000 =
0.04159 -0.00536 0.00008 -0.03303
AFIX 43
H28 2 0.603502 0.568239 0.032842 11.00000 -1.20000
AFIX 0
C59 1 -0.220660 0.572689 0.396957 11.00000 0.02575 0.07223 =
0.06458 -0.01621 0.01037 -0.01399
AFIX 43
H59 2 -0.320864 0.589328 0.410013 11.00000 0.08190
AFIX 0
C6 1 0.749915 0.110380 0.351429 11.00000 0.03792 0.04595 =
0.04600 -0.00645 -0.00659 -0.00875
C43 1 0.297965 0.306519 0.094786 11.00000 0.04487 0.05711 =
0.05824 -0.01613 -0.01564 -0.01643
AFIX 43
H43 2 0.356586 0.347457 0.071916 11.00000 -1.20000
AFIX 0
C39 1 0.246951 0.184581 0.179922 11.00000 0.04289 0.05101 =
0.06670 -0.01682 -0.00511 -0.02210
AFIX 43
H39 2 0.270024 0.142686 0.215450 11.00000 -1.20000
AFIX 0
C60 1 -0.126153 0.569741 0.431543 11.00000 0.03943 0.06308 =
0.04544 -0.01339 0.01006 -0.01103
AFIX 43
H60 2 -0.162291 0.585290 0.468040 11.00000 -1.20000
AFIX 0
C18 1 -0.102630 0.570950 0.137455 11.00000 0.04032 0.06012 =
0.05412 -0.01280 -0.01621 -0.00895
AFIX 43
H18 2 -0.115943 0.497290 0.153036 11.00000 -1.20000
AFIX 0
C54 1 0.172827 0.864469 0.315086 11.00000 0.05897 0.03637 =
0.06992 -0.01100 -0.00733 -0.00810
AFIX 43
H54 2 0.087687 0.935509 0.312662 11.00000 -1.20000
AFIX 0
C46 1 0.418984 0.214971 0.461547 11.00000 0.08219 0.04775 =
0.03760 0.00126 -0.00117 -0.01084
AFIX 43
H46 2 0.409123 0.139202 0.474653 11.00000 -1.20000
AFIX 0
C10 1 0.386492 0.783138 0.160712 11.00000 0.05560 0.03916 =
0.06453 0.00087 -0.01041 -0.02327
AFIX 43
H10 2 0.466379 0.800535 0.166340 11.00000 -1.20000
AFIX 0
C3 1 0.596013 -0.045788 0.378485 11.00000 0.07766 0.04678 =
0.05089 0.00007 -0.00885 -0.02862
AFIX 43
H3 2 0.545219 -0.099780 0.387532 11.00000 -1.20000
AFIX 0
C35 1 0.826445 -0.118968 0.226769 11.00000 0.06516 0.04015 =
0.03488 0.00684 -0.00445 0.01115
AFIX 43
H35 2 0.897617 -0.195323 0.238135 11.00000 -1.20000
AFIX 0
C17 1 -0.199280 0.656959 0.102282 11.00000 0.04670 0.07562 =
0.07018 -0.01915 -0.02490 -0.01187
AFIX 43
H17 2 -0.277203 0.640959 0.093769 11.00000 -1.20000
AFIX 0
C36 1 0.696353 -0.112659 0.213288 11.00000 0.05816 0.03806 =
0.06274 -0.00733 -0.00302 -0.00858
AFIX 43
H36 2 0.679208 -0.184507 0.215028 11.00000 -1.20000
AFIX 0
C41 1 0.089436 0.245090 0.107671 11.00000 0.04798 0.07197 =
0.13440 -0.03964 -0.03639 -0.01348
AFIX 43
H41 2 0.006678 0.245550 0.094620 11.00000 -1.20000
AFIX 0
C42 1 0.175495 0.305686 0.075181 11.00000 0.06909 0.07180 =
0.07722 -0.01879 -0.04108 -0.01479
AFIX 43
H42 2 0.152131 0.346844 0.039587 11.00000 -1.20000
AFIX 0
C40 1 0.125272 0.183852 0.159356 11.00000 0.04647 0.06140 =
0.10834 -0.02519 -0.01170 -0.02660
AFIX 43
H40 2 0.067753 0.140876 0.181287 11.00000 -1.20000
AFIX 0
C47 1 0.502559 0.252977 0.487244 11.00000 0.05933 0.08759 =
0.04000 -0.00497 -0.01394 -0.00724
AFIX 43
H47 2 0.551719 0.201537 0.517226 11.00000 -1.20000
AFIX 0
C48 1 0.513153 0.364209 0.469063 11.00000 0.06446 0.08892 =
0.06419 0.00027 -0.02759 -0.03121
AFIX 43
H48 2 0.568025 0.389712 0.487094 11.00000 -1.20000
AFIX 0
C4 1 0.728809 -0.077574 0.399921 11.00000 0.06927 0.04564 =
0.06307 0.00468 -0.01428 -0.00592
AFIX 43
H4 2 0.765672 -0.152308 0.423332 11.00000 -1.20000
AFIX 0
PART 0
C62 1 -0.047926 0.216766 0.454744 11.00000 0.27322 0.09778 =
0.12198 -0.01413 -0.10297 -0.01223
AFIX 23
H62A 2 -0.129514 0.208694 0.441379 11.00000 -1.20000
H62B 2 -0.032574 0.289345 0.432465 11.00000 -1.20000
AFIX 0
PART -2
CL4 3 0.469159 -0.078298 -0.007833 10.50000 0.15823 0.12132 =
0.15483 -0.03677 -0.06803 -0.00200
HKLF 4
REM kp1_a.res in P-1
REM wR2 = 0.1766, GooF = S = 1.062, Restrained GooF = 1.065 for all data
REM R1 = 0.0817 for 6690 Fo > 4sig(Fo) and 0.1291 for all 9532 data
REM 683 parameters refined using 14 restraints
END
WGHT 0.0807 5.4313
REM Highest difference peak 1.261, deepest hole -1.229, 1-sigma level 0.125
Q1 1 0.3639 0.4591 0.2014 11.00000 0.05 1.26
Q2 1 0.4060 0.3069 0.3068 11.00000 0.05 1.18
Q3 1 0.3877 0.2640 0.2829 11.00000 0.05 0.98
;
_shelx_res_checksum 47109
_olex2_submission_special_instructions 'No special instructions were received'
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_mo_ad010719
_database_code_depnum_ccdc_archive 'CCDC 1943129'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record
;
2019-11-30 deposited with the CCDC. 2019-12-13 downloaded from the CCDC.
;
_audit_creation_date 2019-11-12
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r5830)
;
_shelx_SHELXL_version_number 2018/3
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C61 H45 N3 O P2 Ru S'
_chemical_formula_sum 'C61 H45 N3 O P2 Ru S'
_chemical_formula_weight 1031.07
_chemical_melting_point ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_H-M_alt 'P -1'
_space_group_name_Hall '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 10.6241(5)
_cell_length_b 13.8517(8)
_cell_length_c 17.2984(8)
_cell_angle_alpha 96.501(4)
_cell_angle_beta 104.809(4)
_cell_angle_gamma 96.619(4)
_cell_volume 2417.6(2)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 7164
_cell_measurement_temperature 150.91
_cell_measurement_theta_max 29.0280
_cell_measurement_theta_min 2.0340
_shelx_estimated_absorpt_T_max ?
_shelx_estimated_absorpt_T_min ?
_exptl_absorpt_coefficient_mu 0.481
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.70656
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.31a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour orange
_exptl_crystal_density_diffrn 1.416
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description prism
_exptl_crystal_F_000 1060
_exptl_crystal_size_max 0.17
_exptl_crystal_size_mid 0.10
_exptl_crystal_size_min 0.05
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0943
_diffrn_reflns_av_unetI/netI 0.1028
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_number 23910
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full 24.998
_diffrn_reflns_theta_max 24.998
_diffrn_reflns_theta_min 2.315
_diffrn_ambient_temperature 150.91
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w -96.91 12.09 1.00 8.00 -- -15.95 -59.25 20.08 109
2 \w -96.91 12.09 1.00 8.00 -- -15.95 -59.25 -84.92 109
3 \w -96.91 12.09 1.00 8.00 -- -15.95 -59.25 173.08 109
4 \w -96.91 12.09 1.00 8.00 -- -15.95 -59.25 71.08 109
;
_diffrn_measurement_device_type 'Bruker AXS SMART APEX II'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.0320037000
_diffrn_orient_matrix_UB_12 0.0194294000
_diffrn_orient_matrix_UB_13 -0.0347752000
_diffrn_orient_matrix_UB_21 -0.0071687000
_diffrn_orient_matrix_UB_22 -0.0464367000
_diffrn_orient_matrix_UB_23 -0.0239229000
_diffrn_orient_matrix_UB_31 -0.0616704000
_diffrn_orient_matrix_UB_32 -0.0135493000
_diffrn_orient_matrix_UB_33 0.0076045000
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'fine-focus sealed X-ray tube'
_diffrn_source_type 'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 6491
_reflns_number_total 8463
_reflns_odcompleteness_completeness 81.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 34.43
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'CrysAlisPro 1.171.41.31a (Rigaku OD, 2019)'
_computing_data_collection 'Bruker AXS SMART APEX II'
_computing_data_reduction 'CrysAlisPro 1.171.41.31a (Rigaku OD, 2019)'
_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 'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max 1.206
_refine_diff_density_min -1.476
_refine_diff_density_rms 0.110
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.021
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 625
_refine_ls_number_reflns 8463
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0794
_refine_ls_R_factor_gt 0.0600
_refine_ls_restrained_S_all 1.021
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0734P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1417
_refine_ls_wR_factor_ref 0.1555
_refine_special_details ?
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All Ru(H) groups
2.a Aromatic/amide H refined with riding coordinates:
C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C13(H13),
C14(H14), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C27(H27), C28(H28),
C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36),
C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46),
C47(H47), C48(H48), C49(H49), C51(H51), C52(H52), C53(H53), C54(H54),
C55(H55), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61)
;
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary iterative
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6195(4) 0.6012(3) 0.8641(3) 0.0222(10) Uani 1 1 d . . . . .
C2 C 0.5983(4) 0.5725(3) 0.9344(3) 0.0297(11) Uani 1 1 d . . . . .
H2 H 0.513364 0.569216 0.943224 0.036 Uiso 1 1 calc R U . . .
C3 C 0.7030(5) 0.5488(4) 0.9919(3) 0.0346(12) Uani 1 1 d . . . . .
H3 H 0.689378 0.529632 1.040502 0.041 Uiso 1 1 calc R U . . .
C4 C 0.8266(5) 0.5526(4) 0.9794(3) 0.0366(12) Uani 1 1 d . . . . .
H4 H 0.896719 0.535502 1.019309 0.044 Uiso 1 1 calc R U . . .
C5 C 0.8498(4) 0.5811(4) 0.9092(3) 0.0324(11) Uani 1 1 d . . . . .
H5 H 0.934772 0.582979 0.900479 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7469(4) 0.6067(3) 0.8523(3) 0.0252(10) Uani 1 1 d . . . . .
C7 C 0.5804(4) 0.6613(3) 0.7451(3) 0.0226(10) Uani 1 1 d . . . . .
C8 C 0.3301(4) 0.7621(3) 0.6319(3) 0.0242(10) Uani 1 1 d . . . . .
H8 H 0.246798 0.773659 0.638562 0.029 Uiso 1 1 calc R U . . .
C9 C 0.3644(4) 0.8018(3) 0.5639(3) 0.0260(10) Uani 1 1 d . . . . .
C10 C 0.4477(4) 0.7579(4) 0.5227(3) 0.0304(11) Uani 1 1 d . . . . .
H10 H 0.487312 0.703782 0.541551 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4718(5) 0.7930(4) 0.4559(3) 0.0338(12) Uani 1 1 d . . . . .
H11 H 0.528080 0.762112 0.429517 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4170(4) 0.8718(3) 0.4253(3) 0.0285(11) Uani 1 1 d . . . . .
C13 C 0.4425(5) 0.9093(4) 0.3562(3) 0.0355(12) Uani 1 1 d . . . . .
H13 H 0.500040 0.879814 0.329994 0.043 Uiso 1 1 calc R U . . .
C14 C 0.3877(5) 0.9845(4) 0.3276(3) 0.0410(13) Uani 1 1 d . . . . .
H14 H 0.405572 1.006177 0.280765 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3019(4) 1.0339(4) 0.3658(3) 0.0311(11) Uani 1 1 d . . . . .
C16 C 0.2467(5) 1.1148(4) 0.3383(3) 0.0373(12) Uani 1 1 d . . . . .
H16 H 0.264364 1.138396 0.292071 0.045 Uiso 1 1 calc R U . . .
C17 C 0.1667(5) 1.1606(4) 0.3774(3) 0.0407(13) Uani 1 1 d . . . . .
H17 H 0.128925 1.214995 0.357855 0.049 Uiso 1 1 calc R U . . .
C18 C 0.1415(5) 1.1272(4) 0.4454(3) 0.0375(12) Uani 1 1 d . . . . .
H18 H 0.087124 1.159801 0.472206 0.045 Uiso 1 1 calc R U . . .
C19 C 0.1939(4) 1.0471(4) 0.4751(3) 0.0318(11) Uani 1 1 d . . . . .
C20 C 0.1718(5) 1.0109(4) 0.5457(3) 0.0377(12) Uani 1 1 d . . . . .
H20 H 0.117789 1.042496 0.573447 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2244(4) 0.9343(4) 0.5740(3) 0.0321(11) Uani 1 1 d . . . . .
H21 H 0.207301 0.913665 0.621346 0.038 Uiso 1 1 calc R U . . .
C22 C 0.3066(4) 0.8821(3) 0.5345(3) 0.0241(10) Uani 1 1 d . . . . .
C23 C 0.3318(4) 0.9174(3) 0.4651(3) 0.0257(10) Uani 1 1 d . . . . .
C24 C 0.2765(4) 0.9990(3) 0.4350(3) 0.0277(11) Uani 1 1 d . . . . .
C25 C 0.1490(4) 0.6513(3) 0.7485(3) 0.0286(11) Uani 1 1 d . . . . .
C26 C 0.4204(4) 0.4172(3) 0.7258(3) 0.0237(10) Uani 1 1 d . . . . .
C27 C 0.5281(4) 0.4279(3) 0.6937(3) 0.0281(10) Uani 1 1 d . . . . .
H27 H 0.528047 0.467943 0.652601 0.034 Uiso 1 1 calc R U . . .
C28 C 0.6346(4) 0.3806(4) 0.7213(3) 0.0347(12) Uani 1 1 d . . . . .
H28 H 0.706083 0.386513 0.697678 0.042 Uiso 1 1 calc R U . . .
C29 C 0.6383(5) 0.3249(4) 0.7830(3) 0.0360(12) Uani 1 1 d . . . . .
H29 H 0.711948 0.292449 0.801495 0.043 Uiso 1 1 calc R U . . .
C30 C 0.5347(4) 0.3164(4) 0.8176(3) 0.0340(12) Uani 1 1 d . . . . .
H30 H 0.538120 0.279328 0.860847 0.041 Uiso 1 1 calc R U . . .
C31 C 0.4259(4) 0.3618(3) 0.7893(3) 0.0297(11) Uani 1 1 d . . . . .
H31 H 0.354586 0.355300 0.813052 0.036 Uiso 1 1 calc R U . . .
C32 C 0.1444(4) 0.3988(3) 0.7039(3) 0.0248(10) Uani 1 1 d . . . . .
C33 C 0.0836(4) 0.4138(4) 0.7659(3) 0.0355(12) Uani 1 1 d . . . . .
H33 H 0.112446 0.471445 0.804870 0.043 Uiso 1 1 calc R U . . .
C34 C -0.0185(5) 0.3453(4) 0.7709(3) 0.0464(14) Uani 1 1 d . . . . .
H34 H -0.059075 0.356721 0.813432 0.056 Uiso 1 1 calc R U . . .
C35 C -0.0623(5) 0.2608(4) 0.7154(3) 0.0422(13) Uani 1 1 d . . . . .
H35 H -0.133008 0.214655 0.719288 0.051 Uiso 1 1 calc R U . . .
C36 C -0.0026(5) 0.2441(4) 0.6543(3) 0.0376(12) Uani 1 1 d . . . . .
H36 H -0.032407 0.186004 0.615882 0.045 Uiso 1 1 calc R U . . .
C37 C 0.1015(4) 0.3117(3) 0.6483(3) 0.0313(11) Uani 1 1 d . . . . .
H37 H 0.143277 0.298756 0.606577 0.038 Uiso 1 1 calc R U . . .
C38 C 0.2515(4) 0.4842(3) 0.5878(3) 0.0253(10) Uani 1 1 d . . . . .
C39 C 0.2970(5) 0.4195(4) 0.5369(3) 0.0348(12) Uani 1 1 d . . . . .
H39 H 0.348597 0.372445 0.559069 0.042 Uiso 1 1 calc R U . . .
C40 C 0.2680(5) 0.4228(4) 0.4543(3) 0.0429(14) Uani 1 1 d . . . . .
H40 H 0.299491 0.378316 0.420338 0.051 Uiso 1 1 calc R U . . .
C41 C 0.1937(5) 0.4906(4) 0.4221(3) 0.0378(12) Uani 1 1 d . . . . .
H41 H 0.175136 0.494037 0.365827 0.045 Uiso 1 1 calc R U . . .
C42 C 0.1459(5) 0.5540(4) 0.4713(3) 0.0365(12) Uani 1 1 d . . . . .
H42 H 0.092906 0.599890 0.448487 0.044 Uiso 1 1 calc R U . . .
C43 C 0.1744(4) 0.5512(4) 0.5534(3) 0.0306(11) Uani 1 1 d . . . . .
H43 H 0.141163 0.595352 0.586644 0.037 Uiso 1 1 calc R U . . .
C44 C 0.5427(4) 0.8260(3) 0.9166(3) 0.0245(10) Uani 1 1 d . . . . .
C45 C 0.6297(4) 0.8447(3) 0.8696(3) 0.0301(11) Uani 1 1 d . . . . .
H45 H 0.595110 0.847580 0.813742 0.036 Uiso 1 1 calc R U . . .
C46 C 0.7647(5) 0.8590(4) 0.9024(3) 0.0387(13) Uani 1 1 d . . . . .
H46 H 0.822061 0.872284 0.869530 0.046 Uiso 1 1 calc R U . . .
C47 C 0.8152(5) 0.8536(4) 0.9836(4) 0.0507(16) Uani 1 1 d . . . . .
H47 H 0.907837 0.863338 1.006808 0.061 Uiso 1 1 calc R U . . .
C48 C 0.7316(5) 0.8341(4) 1.0309(3) 0.0502(15) Uani 1 1 d . . . . .
H48 H 0.767096 0.829643 1.086470 0.060 Uiso 1 1 calc R U . . .
C49 C 0.5954(5) 0.8210(4) 0.9982(3) 0.0361(12) Uani 1 1 d . . . . .
H49 H 0.538548 0.808629 1.031507 0.043 Uiso 1 1 calc R U . . .
C50 C 0.2901(4) 0.7944(3) 0.9505(3) 0.0245(10) Uani 1 1 d . . . . .
C51 C 0.2913(5) 0.8828(4) 0.9970(3) 0.0404(13) Uani 1 1 d . . . . .
H51 H 0.334180 0.941833 0.986270 0.049 Uiso 1 1 calc R U . . .
C52 C 0.2308(6) 0.8862(4) 1.0589(3) 0.0468(14) Uani 1 1 d . . . . .
H52 H 0.234431 0.947463 1.090890 0.056 Uiso 1 1 calc R U . . .
C53 C 0.1656(4) 0.8026(4) 1.0749(3) 0.0323(11) Uani 1 1 d . . . . .
H53 H 0.121774 0.805633 1.116384 0.039 Uiso 1 1 calc R U . . .
C54 C 0.1649(5) 0.7137(4) 1.0293(3) 0.0392(13) Uani 1 1 d . . . . .
H54 H 0.122153 0.654863 1.040367 0.047 Uiso 1 1 calc R U . . .
C55 C 0.2261(4) 0.7099(4) 0.9676(3) 0.0311(11) Uani 1 1 d . . . . .
H55 H 0.224261 0.648396 0.936539 0.037 Uiso 1 1 calc R U . . .
C56 C 0.3145(4) 0.8996(3) 0.8246(3) 0.0264(10) Uani 1 1 d . . . . .
C57 C 0.1790(5) 0.8998(4) 0.7927(3) 0.0376(12) Uani 1 1 d . . . . .
H57 H 0.118475 0.843326 0.791911 0.045 Uiso 1 1 calc R U . . .
C58 C 0.1321(6) 0.9812(4) 0.7623(3) 0.0443(14) Uani 1 1 d . . . . .
H58 H 0.040024 0.980892 0.742241 0.053 Uiso 1 1 calc R U . . .
C59 C 0.2192(6) 1.0622(4) 0.7615(3) 0.0449(14) Uani 1 1 d . . . . .
H59 H 0.187704 1.117850 0.740231 0.054 Uiso 1 1 calc R U . . .
C60 C 0.3516(6) 1.0623(4) 0.7912(3) 0.0414(13) Uani 1 1 d . . . . .
H60 H 0.411485 1.118298 0.790128 0.050 Uiso 1 1 calc R U . . .
C61 C 0.3998(5) 0.9824(3) 0.8230(3) 0.0317(11) Uani 1 1 d . . . . .
H61 H 0.492106 0.984350 0.843759 0.038 Uiso 1 1 calc R U . . .
N1 N 0.5279(3) 0.6327(3) 0.8026(2) 0.0208(8) Uani 1 1 d . . . . .
N2 N 0.5228(3) 0.7006(3) 0.6816(2) 0.0249(9) Uani 1 1 d . . . . .
N3 N 0.3950(3) 0.7136(3) 0.6846(2) 0.0238(8) Uani 1 1 d . . . . .
O1 O 0.0362(3) 0.6550(3) 0.7320(2) 0.0474(10) Uani 1 1 d . . . . .
P1 P 0.28338(10) 0.48587(8) 0.69710(7) 0.0201(3) Uani 1 1 d . . . . .
P2 P 0.36766(11) 0.79069(8) 0.86662(7) 0.0221(3) Uani 1 1 d . . . . .
Ru1 Ru 0.32455(3) 0.64308(3) 0.77537(2) 0.01988(13) Uani 1 1 d . . . . .
H H 0.310(4) 0.582(3) 0.851(2) 0.024 Uiso 1 1 d . U . . .
S003 S 0.74814(10) 0.64995(9) 0.76174(7) 0.0280(3) Uani 1 1 d . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.021(2) 0.024(2) 0.022(2) 0.0059(19) 0.0061(18) 0.0025(19)
C2 0.028(2) 0.030(3) 0.032(3) 0.006(2) 0.009(2) 0.004(2)
C3 0.036(3) 0.042(3) 0.023(3) 0.009(2) 0.004(2) 0.002(2)
C4 0.028(2) 0.040(3) 0.039(3) 0.011(2) 0.001(2) 0.009(2)
C5 0.023(2) 0.037(3) 0.036(3) 0.004(2) 0.004(2) 0.007(2)
C6 0.023(2) 0.028(3) 0.023(2) 0.000(2) 0.0074(19) 0.001(2)
C7 0.023(2) 0.022(2) 0.024(2) 0.0019(19) 0.0113(19) 0.0017(19)
C8 0.023(2) 0.024(2) 0.027(2) 0.007(2) 0.0077(19) 0.0052(19)
C9 0.022(2) 0.033(3) 0.021(2) 0.002(2) 0.0052(18) 0.001(2)
C10 0.032(2) 0.030(3) 0.031(3) 0.006(2) 0.011(2) 0.005(2)
C11 0.034(3) 0.040(3) 0.030(3) 0.003(2) 0.015(2) 0.007(2)
C12 0.026(2) 0.030(3) 0.027(3) -0.001(2) 0.007(2) 0.001(2)
C13 0.038(3) 0.044(3) 0.032(3) 0.009(2) 0.018(2) 0.009(2)
C14 0.046(3) 0.048(3) 0.036(3) 0.016(3) 0.020(2) 0.007(3)
C15 0.030(2) 0.029(3) 0.032(3) 0.008(2) 0.007(2) -0.006(2)
C16 0.041(3) 0.037(3) 0.032(3) 0.016(2) 0.007(2) -0.007(2)
C17 0.043(3) 0.034(3) 0.045(3) 0.017(3) 0.008(3) 0.004(2)
C18 0.038(3) 0.036(3) 0.040(3) 0.009(2) 0.010(2) 0.009(2)
C19 0.030(2) 0.033(3) 0.033(3) 0.009(2) 0.006(2) 0.006(2)
C20 0.037(3) 0.048(3) 0.035(3) 0.012(2) 0.016(2) 0.016(3)
C21 0.035(3) 0.040(3) 0.028(3) 0.013(2) 0.015(2) 0.011(2)
C22 0.022(2) 0.025(3) 0.023(2) 0.002(2) 0.0051(18) 0.0001(19)
C23 0.023(2) 0.028(3) 0.022(2) -0.003(2) 0.0039(18) -0.0035(19)
C24 0.027(2) 0.025(3) 0.027(2) 0.005(2) 0.005(2) -0.004(2)
C25 0.031(3) 0.026(3) 0.030(3) 0.002(2) 0.013(2) 0.002(2)
C26 0.021(2) 0.022(2) 0.024(2) -0.002(2) 0.0050(18) -0.0016(19)
C27 0.028(2) 0.024(3) 0.032(3) 0.005(2) 0.006(2) 0.003(2)
C28 0.024(2) 0.038(3) 0.044(3) 0.003(3) 0.011(2) 0.010(2)
C29 0.029(2) 0.032(3) 0.047(3) 0.012(2) 0.005(2) 0.011(2)
C30 0.032(3) 0.034(3) 0.036(3) 0.012(2) 0.004(2) 0.010(2)
C31 0.026(2) 0.030(3) 0.032(3) 0.003(2) 0.008(2) -0.001(2)
C32 0.022(2) 0.022(2) 0.029(2) 0.007(2) 0.0049(19) -0.0016(19)
C33 0.030(3) 0.033(3) 0.041(3) -0.001(2) 0.012(2) -0.004(2)
C34 0.041(3) 0.047(4) 0.053(3) 0.001(3) 0.025(3) -0.008(3)
C35 0.033(3) 0.036(3) 0.058(3) 0.009(3) 0.017(3) -0.007(2)
C36 0.030(3) 0.030(3) 0.047(3) 0.004(2) 0.004(2) -0.002(2)
C37 0.030(2) 0.029(3) 0.035(3) 0.003(2) 0.011(2) 0.005(2)
C38 0.020(2) 0.032(3) 0.021(2) -0.002(2) 0.0022(18) -0.001(2)
C39 0.037(3) 0.038(3) 0.029(3) 0.003(2) 0.007(2) 0.013(2)
C40 0.045(3) 0.054(4) 0.029(3) -0.004(3) 0.014(2) 0.006(3)
C41 0.042(3) 0.045(3) 0.024(3) 0.007(2) 0.007(2) -0.005(3)
C42 0.032(3) 0.038(3) 0.033(3) 0.011(2) -0.002(2) 0.001(2)
C43 0.027(2) 0.031(3) 0.029(3) -0.001(2) 0.001(2) 0.003(2)
C44 0.028(2) 0.012(2) 0.032(3) 0.0040(19) 0.007(2) 0.0000(18)
C45 0.028(2) 0.027(3) 0.035(3) 0.004(2) 0.009(2) 0.004(2)
C46 0.030(3) 0.027(3) 0.058(4) -0.003(3) 0.017(3) -0.002(2)
C47 0.026(3) 0.049(4) 0.065(4) -0.013(3) 0.000(3) 0.003(3)
C48 0.039(3) 0.064(4) 0.037(3) -0.007(3) -0.002(3) 0.012(3)
C49 0.036(3) 0.042(3) 0.030(3) 0.000(2) 0.010(2) 0.006(2)
C50 0.024(2) 0.027(3) 0.024(2) 0.006(2) 0.0067(19) 0.005(2)
C51 0.058(3) 0.021(3) 0.048(3) 0.004(2) 0.029(3) -0.001(2)
C52 0.073(4) 0.037(3) 0.043(3) 0.003(3) 0.035(3) 0.017(3)
C53 0.031(2) 0.041(3) 0.028(3) 0.005(2) 0.014(2) 0.009(2)
C54 0.042(3) 0.041(3) 0.036(3) 0.005(2) 0.018(2) -0.006(2)
C55 0.039(3) 0.026(3) 0.028(3) 0.001(2) 0.014(2) -0.001(2)
C56 0.032(2) 0.025(3) 0.022(2) 0.002(2) 0.010(2) 0.002(2)
C57 0.035(3) 0.029(3) 0.043(3) 0.003(2) 0.003(2) 0.002(2)
C58 0.049(3) 0.041(3) 0.037(3) -0.001(3) -0.002(3) 0.016(3)
C59 0.074(4) 0.032(3) 0.033(3) 0.010(2) 0.013(3) 0.024(3)
C60 0.067(4) 0.025(3) 0.038(3) 0.007(2) 0.025(3) 0.005(3)
C61 0.048(3) 0.018(2) 0.031(3) 0.003(2) 0.018(2) 0.001(2)
N1 0.0199(17) 0.024(2) 0.0215(19) 0.0061(16) 0.0083(15) 0.0049(16)
N2 0.0206(18) 0.030(2) 0.025(2) 0.0051(17) 0.0085(16) -0.0012(16)
N3 0.0188(17) 0.026(2) 0.026(2) 0.0014(17) 0.0074(16) 0.0000(16)
O1 0.0216(18) 0.048(2) 0.068(3) -0.003(2) 0.0086(17) 0.0061(17)
P1 0.0190(5) 0.0197(6) 0.0213(6) 0.0014(5) 0.0068(5) 0.0010(5)
P2 0.0227(6) 0.0198(6) 0.0236(6) 0.0011(5) 0.0086(5) -0.0007(5)
Ru1 0.0170(2) 0.0207(2) 0.0224(2) 0.00267(16) 0.00730(15) 0.00133(15)
S003 0.0193(5) 0.0382(7) 0.0282(6) 0.0050(5) 0.0096(5) 0.0038(5)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C2 1.384(6) . ?
C1 C6 1.414(6) . ?
C1 N1 1.394(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(6) . ?
C6 S003 1.742(5) . ?
C7 N1 1.333(5) . ?
C7 N2 1.321(5) . ?
C7 S003 1.760(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.463(6) . ?
C8 N3 1.296(5) . ?
C9 C10 1.417(6) . ?
C9 C22 1.414(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(7) . ?
C12 C13 1.431(7) . ?
C12 C23 1.430(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.334(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.444(7) . ?
C15 C16 1.398(7) . ?
C15 C24 1.417(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(7) . ?
C19 C20 1.434(7) . ?
C19 C24 1.427(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.339(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.445(6) . ?
C22 C23 1.421(6) . ?
C23 C24 1.422(6) . ?
C25 O1 1.168(5) . ?
C25 Ru1 1.823(5) . ?
C26 C27 1.394(6) . ?
C26 C31 1.402(6) . ?
C26 P1 1.825(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(6) . ?
C32 C37 1.405(6) . ?
C32 P1 1.833(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.397(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.397(6) . ?
C38 C43 1.393(6) . ?
C38 P1 1.831(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.372(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.398(6) . ?
C44 C49 1.392(6) . ?
C44 P2 1.821(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.384(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.395(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.383(6) . ?
C50 C55 1.385(6) . ?
C50 P2 1.842(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.381(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.373(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.404(6) . ?
C56 C61 1.385(6) . ?
C56 P2 1.833(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.387(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.374(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.368(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.383(7) . ?
C61 H61 0.9500 . ?
N1 Ru1 2.116(3) . ?
N2 N3 1.404(5) . ?
N3 Ru1 2.182(4) . ?
P1 Ru1 2.3614(11) . ?
P2 Ru1 2.3592(11) . ?
Ru1 H 1.67(4) . ?
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 C6 119.8(4) . . ?
C2 C1 N1 126.5(4) . . ?
N1 C1 C6 113.6(4) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.1(4) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.9(4) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.6(4) . . ?
C6 C5 H5 120.7 . . ?
C1 C6 S003 110.4(3) . . ?
C5 C6 C1 120.7(4) . . ?
C5 C6 S003 128.8(3) . . ?
N1 C7 S003 114.0(3) . . ?
N2 C7 N1 127.5(4) . . ?
N2 C7 S003 118.4(3) . . ?
C9 C8 H8 114.8 . . ?
N3 C8 H8 114.8 . . ?
N3 C8 C9 130.4(4) . . ?
C10 C9 C8 121.8(4) . . ?
C22 C9 C8 119.5(4) . . ?
C22 C9 C10 118.6(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(5) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.6(4) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C13 122.9(4) . . ?
C11 C12 C23 118.3(4) . . ?
C23 C12 C13 118.8(5) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.7(5) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.8(5) . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 122.7(5) . . ?
C16 C15 C24 119.8(4) . . ?
C24 C15 C14 117.5(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.7(5) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.5(5) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 123.3(4) . . ?
C18 C19 C24 119.0(5) . . ?
C24 C19 C20 117.6(4) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122.5(4) . . ?
C21 C20 H20 118.8 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.8(4) . . ?
C22 C21 H21 119.1 . . ?
C9 C22 C21 122.8(4) . . ?
C9 C22 C23 120.3(4) . . ?
C23 C22 C21 116.9(4) . . ?
C22 C23 C12 119.7(4) . . ?
C22 C23 C24 121.5(4) . . ?
C24 C23 C12 118.8(4) . . ?
C15 C24 C19 119.0(4) . . ?
C15 C24 C23 121.3(4) . . ?
C23 C24 C19 119.7(4) . . ?
O1 C25 Ru1 178.7(5) . . ?
C27 C26 C31 118.6(4) . . ?
C27 C26 P1 121.8(4) . . ?
C31 C26 P1 119.0(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(5) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(5) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.1(5) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.4(4) . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C37 118.4(4) . . ?
C33 C32 P1 121.7(3) . . ?
C37 C32 P1 119.8(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.1(5) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.3(5) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.7(5) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.0(4) . . ?
C36 C37 H37 120.0 . . ?
C39 C38 P1 124.6(4) . . ?
C43 C38 C39 118.2(4) . . ?
C43 C38 P1 117.2(3) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.0(5) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.7(5) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.1(5) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(5) . . ?
C43 C42 H42 119.7 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.4(4) . . ?
C42 C43 H43 119.8 . . ?
C45 C44 P2 119.1(3) . . ?
C49 C44 C45 118.2(4) . . ?
C49 C44 P2 122.0(3) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 C44 121.8(5) . . ?
C46 C45 H45 119.1 . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.1(5) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.2(5) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.7(5) . . ?
C49 C48 H48 119.7 . . ?
C44 C49 C48 119.9(5) . . ?
C44 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C55 118.1(4) . . ?
C51 C50 P2 120.6(4) . . ?
C55 C50 P2 121.3(3) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.8(5) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.1(5) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 120.7 . . ?
C52 C53 C54 118.6(4) . . ?
C54 C53 H53 120.7 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.5(5) . . ?
C55 C54 H54 119.8 . . ?
C50 C55 H55 119.5 . . ?
C54 C55 C50 121.0(4) . . ?
C54 C55 H55 119.5 . . ?
C57 C56 P2 118.2(4) . . ?
C61 C56 C57 117.8(5) . . ?
C61 C56 P2 124.0(4) . . ?
C56 C57 H57 119.5 . . ?
C58 C57 C56 121.0(5) . . ?
C58 C57 H57 119.5 . . ?
C57 C58 H58 120.1 . . ?
C59 C58 C57 119.8(5) . . ?
C59 C58 H58 120.1 . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.7(5) . . ?
C60 C59 H59 120.1 . . ?
C59 C60 H60 119.4 . . ?
C59 C60 C61 121.2(5) . . ?
C61 C60 H60 119.4 . . ?
C56 C61 H61 119.8 . . ?
C60 C61 C56 120.4(5) . . ?
C60 C61 H61 119.8 . . ?
C1 N1 Ru1 136.1(3) . . ?
C7 N1 C1 112.3(3) . . ?
C7 N1 Ru1 111.5(3) . . ?
C7 N2 N3 109.4(3) . . ?
C8 N3 N2 117.4(4) . . ?
C8 N3 Ru1 127.2(3) . . ?
N2 N3 Ru1 115.4(3) . . ?
C26 P1 C32 101.7(2) . . ?
C26 P1 C38 105.6(2) . . ?
C26 P1 Ru1 112.02(14) . . ?
C32 P1 Ru1 117.95(15) . . ?
C38 P1 C32 102.2(2) . . ?
C38 P1 Ru1 115.69(16) . . ?
C44 P2 C50 104.0(2) . . ?
C44 P2 C56 105.1(2) . . ?
C44 P2 Ru1 112.05(14) . . ?
C50 P2 Ru1 117.83(15) . . ?
C56 P2 C50 99.4(2) . . ?
C56 P2 Ru1 116.72(14) . . ?
C25 Ru1 N1 178.19(16) . . ?
C25 Ru1 N3 103.71(17) . . ?
C25 Ru1 P1 90.81(14) . . ?
C25 Ru1 P2 90.35(14) . . ?
C25 Ru1 H 91.0(14) . . ?
N1 Ru1 N3 74.87(13) . . ?
N1 Ru1 P1 88.15(10) . . ?
N1 Ru1 P2 90.85(9) . . ?
N1 Ru1 H 90.4(13) . . ?
N3 Ru1 P1 92.73(10) . . ?
N3 Ru1 P2 93.29(10) . . ?
N3 Ru1 H 165.1(14) . . ?
P1 Ru1 H 84.8(13) . . ?
P2 Ru1 P1 173.41(4) . . ?
P2 Ru1 H 88.7(13) . . ?
C6 S003 C7 89.6(2) . . ?
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 -0.5(7) . . . . ?
C1 C6 S003 C7 1.3(3) . . . . ?
C2 C1 C6 C5 1.9(7) . . . . ?
C2 C1 C6 S003 -177.1(3) . . . . ?
C2 C1 N1 C7 175.9(4) . . . . ?
C2 C1 N1 Ru1 -6.2(7) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C3 C4 C5 C6 0.7(7) . . . . ?
C4 C5 C6 C1 -1.9(7) . . . . ?
C4 C5 C6 S003 177.0(4) . . . . ?
C5 C6 S003 C7 -177.6(5) . . . . ?
C6 C1 C2 C3 -0.7(7) . . . . ?
C6 C1 N1 C7 0.1(5) . . . . ?
C6 C1 N1 Ru1 178.1(3) . . . . ?
C7 N2 N3 C8 172.0(4) . . . . ?
C7 N2 N3 Ru1 -10.7(4) . . . . ?
C8 C9 C10 C11 175.9(4) . . . . ?
C8 C9 C22 C21 6.6(6) . . . . ?
C8 C9 C22 C23 -175.7(4) . . . . ?
C9 C8 N3 N2 4.7(7) . . . . ?
C9 C8 N3 Ru1 -172.3(3) . . . . ?
C9 C10 C11 C12 0.0(7) . . . . ?
C9 C22 C23 C12 -0.5(6) . . . . ?
C9 C22 C23 C24 -179.1(4) . . . . ?
C10 C9 C22 C21 -177.5(4) . . . . ?
C10 C9 C22 C23 0.2(6) . . . . ?
C10 C11 C12 C13 179.4(4) . . . . ?
C10 C11 C12 C23 -0.4(7) . . . . ?
C11 C12 C13 C14 179.4(5) . . . . ?
C11 C12 C23 C22 0.6(6) . . . . ?
C11 C12 C23 C24 179.2(4) . . . . ?
C12 C13 C14 C15 1.5(8) . . . . ?
C12 C23 C24 C15 1.5(6) . . . . ?
C12 C23 C24 C19 -178.4(4) . . . . ?
C13 C12 C23 C22 -179.1(4) . . . . ?
C13 C12 C23 C24 -0.6(6) . . . . ?
C13 C14 C15 C16 178.0(5) . . . . ?
C13 C14 C15 C24 -0.6(7) . . . . ?
C14 C15 C16 C17 -179.1(5) . . . . ?
C14 C15 C24 C19 179.0(4) . . . . ?
C14 C15 C24 C23 -0.9(6) . . . . ?
C15 C16 C17 C18 0.7(7) . . . . ?
C16 C15 C24 C19 0.3(6) . . . . ?
C16 C15 C24 C23 -179.5(4) . . . . ?
C16 C17 C18 C19 -0.7(8) . . . . ?
C17 C18 C19 C20 179.2(5) . . . . ?
C17 C18 C19 C24 0.6(7) . . . . ?
C18 C19 C20 C21 -179.2(5) . . . . ?
C18 C19 C24 C15 -0.4(6) . . . . ?
C18 C19 C24 C23 179.5(4) . . . . ?
C19 C20 C21 C22 -0.6(8) . . . . ?
C20 C19 C24 C15 -179.0(4) . . . . ?
C20 C19 C24 C23 0.8(6) . . . . ?
C20 C21 C22 C9 179.2(4) . . . . ?
C20 C21 C22 C23 1.5(7) . . . . ?
C21 C22 C23 C12 177.3(4) . . . . ?
C21 C22 C23 C24 -1.3(6) . . . . ?
C22 C9 C10 C11 0.1(6) . . . . ?
C22 C23 C24 C15 180.0(4) . . . . ?
C22 C23 C24 C19 0.1(6) . . . . ?
C23 C12 C13 C14 -0.9(7) . . . . ?
C24 C15 C16 C17 -0.5(7) . . . . ?
C24 C19 C20 C21 -0.6(7) . . . . ?
C26 C27 C28 C29 -2.2(7) . . . . ?
C27 C26 C31 C30 -1.9(6) . . . . ?
C27 C26 P1 C32 147.7(4) . . . . ?
C27 C26 P1 C38 41.4(4) . . . . ?
C27 C26 P1 Ru1 -85.4(3) . . . . ?
C27 C28 C29 C30 -0.2(7) . . . . ?
C28 C29 C30 C31 1.5(7) . . . . ?
C29 C30 C31 C26 -0.5(7) . . . . ?
C31 C26 C27 C28 3.2(6) . . . . ?
C31 C26 P1 C32 -40.5(4) . . . . ?
C31 C26 P1 C38 -146.9(3) . . . . ?
C31 C26 P1 Ru1 86.4(3) . . . . ?
C32 C33 C34 C35 0.2(9) . . . . ?
C33 C32 C37 C36 2.0(7) . . . . ?
C33 C32 P1 C26 108.0(4) . . . . ?
C33 C32 P1 C38 -143.0(4) . . . . ?
C33 C32 P1 Ru1 -15.0(5) . . . . ?
C33 C34 C35 C36 0.6(9) . . . . ?
C34 C35 C36 C37 0.0(8) . . . . ?
C35 C36 C37 C32 -1.3(8) . . . . ?
C37 C32 C33 C34 -1.5(7) . . . . ?
C37 C32 P1 C26 -68.5(4) . . . . ?
C37 C32 P1 C38 40.5(4) . . . . ?
C37 C32 P1 Ru1 168.6(3) . . . . ?
C38 C39 C40 C41 0.1(8) . . . . ?
C39 C38 C43 C42 -1.0(7) . . . . ?
C39 C38 P1 C26 16.9(5) . . . . ?
C39 C38 P1 C32 -89.2(4) . . . . ?
C39 C38 P1 Ru1 141.4(4) . . . . ?
C39 C40 C41 C42 -1.3(8) . . . . ?
C40 C41 C42 C43 1.3(8) . . . . ?
C41 C42 C43 C38 -0.2(7) . . . . ?
C43 C38 C39 C40 1.0(7) . . . . ?
C43 C38 P1 C26 -164.4(3) . . . . ?
C43 C38 P1 C32 89.6(4) . . . . ?
C43 C38 P1 Ru1 -39.9(4) . . . . ?
C44 C45 C46 C47 0.7(7) . . . . ?
C45 C44 C49 C48 -0.2(7) . . . . ?
C45 C44 P2 C50 -170.8(4) . . . . ?
C45 C44 P2 C56 -66.8(4) . . . . ?
C45 C44 P2 Ru1 60.9(4) . . . . ?
C45 C46 C47 C48 0.1(8) . . . . ?
C46 C47 C48 C49 -0.9(9) . . . . ?
C47 C48 C49 C44 1.0(8) . . . . ?
C49 C44 C45 C46 -0.7(7) . . . . ?
C49 C44 P2 C50 19.0(4) . . . . ?
C49 C44 P2 C56 123.0(4) . . . . ?
C49 C44 P2 Ru1 -109.3(4) . . . . ?
C50 C51 C52 C53 -1.4(9) . . . . ?
C51 C50 C55 C54 0.1(7) . . . . ?
C51 C50 P2 C44 67.2(4) . . . . ?
C51 C50 P2 C56 -41.0(4) . . . . ?
C51 C50 P2 Ru1 -168.1(3) . . . . ?
C51 C52 C53 C54 2.0(8) . . . . ?
C52 C53 C54 C55 -1.6(8) . . . . ?
C53 C54 C55 C50 0.5(8) . . . . ?
C55 C50 C51 C52 0.3(8) . . . . ?
C55 C50 P2 C44 -114.5(4) . . . . ?
C55 C50 P2 C56 137.2(4) . . . . ?
C55 C50 P2 Ru1 10.2(4) . . . . ?
C56 C57 C58 C59 1.6(7) . . . . ?
C57 C56 C61 C60 0.4(7) . . . . ?
C57 C56 P2 C44 -170.5(4) . . . . ?
C57 C56 P2 C50 -63.2(4) . . . . ?
C57 C56 P2 Ru1 64.6(4) . . . . ?
C57 C58 C59 C60 -0.6(8) . . . . ?
C58 C59 C60 C61 -0.5(8) . . . . ?
C59 C60 C61 C56 0.6(7) . . . . ?
C61 C56 C57 C58 -1.5(7) . . . . ?
C61 C56 P2 C44 8.9(4) . . . . ?
C61 C56 P2 C50 116.2(4) . . . . ?
C61 C56 P2 Ru1 -115.9(4) . . . . ?
N1 C1 C2 C3 -176.1(4) . . . . ?
N1 C1 C6 C5 177.9(4) . . . . ?
N1 C1 C6 S003 -1.1(5) . . . . ?
N1 C7 N2 N3 3.2(6) . . . . ?
N1 C7 S003 C6 -1.3(3) . . . . ?
N2 C7 N1 C1 -175.5(4) . . . . ?
N2 C7 N1 Ru1 6.0(6) . . . . ?
N2 C7 S003 C6 175.4(4) . . . . ?
N3 C8 C9 C10 28.8(7) . . . . ?
N3 C8 C9 C22 -155.4(4) . . . . ?
P1 C26 C27 C28 175.0(3) . . . . ?
P1 C26 C31 C30 -173.9(4) . . . . ?
P1 C32 C33 C34 -178.0(4) . . . . ?
P1 C32 C37 C36 178.6(4) . . . . ?
P1 C38 C39 C40 179.8(4) . . . . ?
P1 C38 C43 C42 -179.8(4) . . . . ?
P2 C44 C45 C46 -171.3(4) . . . . ?
P2 C44 C49 C48 170.1(4) . . . . ?
P2 C50 C51 C52 178.6(4) . . . . ?
P2 C50 C55 C54 -178.1(4) . . . . ?
P2 C56 C57 C58 177.9(4) . . . . ?
P2 C56 C61 C60 -179.0(3) . . . . ?
S003 C7 N1 C1 0.9(5) . . . . ?
S003 C7 N1 Ru1 -177.57(18) . . . . ?
S003 C7 N2 N3 -173.1(3) . . . . ?
_shelx_res_file
;
TITL
mo_ad010719.res
created by SHELXL-2018/3 at 14:44:48 on 12-Nov-2019
CELL 0.71073 10.624101 13.851661 17.29839 96.5014 104.8092 96.6194
ZERR 2 0.000532 0.000777 0.00077 0.0042 0.0042 0.0044
LATT 1
SFAC C H N O P Ru S
UNIT 122 90 6 2 4 2 2
L.S. 10
PLAN 10
TEMP -122.24
CONF
BOND $H
MORE -1
fmap 2
acta
OMIT -3 50
OMIT -3 -5 2
OMIT 1 0 0
OMIT 0 1 1
OMIT -2 -6 3
OMIT 0 -1 1
OMIT -1 0 1
OMIT 0 -1 2
OMIT 0 -6 2
OMIT 3 -7 1
REM
REM
REM
WGHT 0.073400
FVAR 1.00213
C1 1 0.619500 0.601157 0.864094 11.00000 0.02081 0.02404 =
0.02217 0.00590 0.00609 0.00249
C2 1 0.598332 0.572545 0.934418 11.00000 0.02794 0.02995 =
0.03160 0.00594 0.00874 0.00353
AFIX 43
H2 2 0.513364 0.569216 0.943224 11.00000 -1.20000
AFIX 0
C3 1 0.702992 0.548787 0.991883 11.00000 0.03613 0.04201 =
0.02325 0.00944 0.00365 0.00226
AFIX 43
H3 2 0.689378 0.529632 1.040502 11.00000 -1.20000
AFIX 0
C4 1 0.826611 0.552600 0.979388 11.00000 0.02801 0.04013 =
0.03940 0.01124 0.00122 0.00920
AFIX 43
H4 2 0.896719 0.535502 1.019309 11.00000 -1.20000
AFIX 0
C5 1 0.849836 0.581120 0.909178 11.00000 0.02250 0.03713 =
0.03578 0.00408 0.00446 0.00683
AFIX 43
H5 2 0.934772 0.582979 0.900479 11.00000 -1.20000
AFIX 0
C6 1 0.746897 0.606708 0.852300 11.00000 0.02330 0.02809 =
0.02320 0.00014 0.00738 0.00142
C7 1 0.580364 0.661345 0.745140 11.00000 0.02307 0.02237 =
0.02434 0.00193 0.01133 0.00166
C8 1 0.330079 0.762058 0.631914 11.00000 0.02291 0.02430 =
0.02710 0.00656 0.00775 0.00522
AFIX 43
H8 2 0.246798 0.773659 0.638562 11.00000 -1.20000
AFIX 0
C9 1 0.364387 0.801767 0.563868 11.00000 0.02173 0.03310 =
0.02135 0.00212 0.00521 0.00057
C10 1 0.447725 0.757895 0.522746 11.00000 0.03208 0.02999 =
0.03109 0.00610 0.01101 0.00538
AFIX 43
H10 2 0.487312 0.703782 0.541551 11.00000 -1.20000
AFIX 0
C11 1 0.471780 0.792968 0.455872 11.00000 0.03441 0.03964 =
0.03035 0.00296 0.01455 0.00662
AFIX 43
H11 2 0.528080 0.762112 0.429517 11.00000 -1.20000
AFIX 0
C12 1 0.416955 0.871806 0.425307 11.00000 0.02567 0.03044 =
0.02744 -0.00055 0.00711 0.00124
C13 1 0.442524 0.909274 0.356194 11.00000 0.03754 0.04377 =
0.03183 0.00925 0.01812 0.00949
AFIX 43
H13 2 0.500040 0.879814 0.329994 11.00000 -1.20000
AFIX 0
C14 1 0.387703 0.984505 0.327581 11.00000 0.04579 0.04795 =
0.03629 0.01593 0.01997 0.00665
AFIX 43
H14 2 0.405572 1.006177 0.280765 11.00000 -1.20000
AFIX 0
C15 1 0.301945 1.033902 0.365817 11.00000 0.03040 0.02856 =
0.03184 0.00790 0.00729 -0.00636
C16 1 0.246682 1.114752 0.338252 11.00000 0.04124 0.03652 =
0.03210 0.01575 0.00738 -0.00721
AFIX 43
H16 2 0.264364 1.138396 0.292071 11.00000 -1.20000
AFIX 0
C17 1 0.166703 1.160565 0.377447 11.00000 0.04345 0.03371 =
0.04482 0.01660 0.00799 0.00402
AFIX 43
H17 2 0.128925 1.214995 0.357855 11.00000 -1.20000
AFIX 0
C18 1 0.141481 1.127191 0.445381 11.00000 0.03797 0.03562 =
0.04045 0.00889 0.01045 0.00905
AFIX 43
H18 2 0.087124 1.159801 0.472206 11.00000 -1.20000
AFIX 0
C19 1 0.193948 1.047084 0.475119 11.00000 0.02961 0.03272 =
0.03274 0.00901 0.00552 0.00566
C20 1 0.171824 1.010911 0.545703 11.00000 0.03723 0.04817 =
0.03473 0.01195 0.01572 0.01621
AFIX 43
H20 2 0.117789 1.042496 0.573447 11.00000 -1.20000
AFIX 0
C21 1 0.224431 0.934295 0.574009 11.00000 0.03507 0.03969 =
0.02849 0.01332 0.01537 0.01079
AFIX 43
H21 2 0.207301 0.913665 0.621346 11.00000 -1.20000
AFIX 0
C22 1 0.306551 0.882133 0.534515 11.00000 0.02228 0.02539 =
0.02288 0.00216 0.00507 0.00008
C23 1 0.331759 0.917397 0.465112 11.00000 0.02269 0.02832 =
0.02153 -0.00331 0.00389 -0.00352
C24 1 0.276493 0.998956 0.435038 11.00000 0.02739 0.02546 =
0.02704 0.00466 0.00496 -0.00365
C25 1 0.149030 0.651297 0.748543 11.00000 0.03054 0.02649 =
0.03011 0.00158 0.01285 0.00211
C26 1 0.420433 0.417184 0.725839 11.00000 0.02144 0.02182 =
0.02446 -0.00233 0.00498 -0.00159
C27 1 0.528064 0.427900 0.693705 11.00000 0.02768 0.02404 =
0.03158 0.00478 0.00629 0.00335
AFIX 43
H27 2 0.528047 0.467943 0.652601 11.00000 -1.20000
AFIX 0
C28 1 0.634586 0.380648 0.721299 11.00000 0.02357 0.03838 =
0.04417 0.00348 0.01133 0.01015
AFIX 43
H28 2 0.706083 0.386513 0.697678 11.00000 -1.20000
AFIX 0
C29 1 0.638289 0.324882 0.782952 11.00000 0.02915 0.03227 =
0.04671 0.01231 0.00497 0.01124
AFIX 43
H29 2 0.711948 0.292449 0.801495 11.00000 -1.20000
AFIX 0
C30 1 0.534744 0.316371 0.817570 11.00000 0.03200 0.03445 =
0.03555 0.01216 0.00383 0.01001
AFIX 43
H30 2 0.538120 0.279328 0.860847 11.00000 -1.20000
AFIX 0
C31 1 0.425899 0.361759 0.789307 11.00000 0.02617 0.02962 =
0.03169 0.00336 0.00811 -0.00130
AFIX 43
H31 2 0.354586 0.355300 0.813052 11.00000 -1.20000
AFIX 0
C32 1 0.144366 0.398763 0.703897 11.00000 0.02162 0.02225 =
0.02903 0.00724 0.00486 -0.00156
C33 1 0.083580 0.413799 0.765873 11.00000 0.03021 0.03317 =
0.04087 -0.00087 0.01185 -0.00367
AFIX 43
H33 2 0.112446 0.471445 0.804870 11.00000 -1.20000
AFIX 0
C34 1 -0.018484 0.345323 0.770945 11.00000 0.04068 0.04716 =
0.05292 0.00125 0.02476 -0.00792
AFIX 43
H34 2 -0.059075 0.356721 0.813432 11.00000 -1.20000
AFIX 0
C35 1 -0.062310 0.260845 0.715428 11.00000 0.03324 0.03610 =
0.05751 0.00889 0.01721 -0.00717
AFIX 43
H35 2 -0.133008 0.214655 0.719288 11.00000 -1.20000
AFIX 0
C36 1 -0.002575 0.244096 0.654327 11.00000 0.03013 0.03001 =
0.04683 0.00391 0.00406 -0.00235
AFIX 43
H36 2 -0.032407 0.186004 0.615882 11.00000 -1.20000
AFIX 0
C37 1 0.101496 0.311683 0.648288 11.00000 0.03031 0.02914 =
0.03518 0.00324 0.01079 0.00491
AFIX 43
H37 2 0.143277 0.298756 0.606577 11.00000 -1.20000
AFIX 0
C38 1 0.251535 0.484199 0.587795 11.00000 0.01962 0.03153 =
0.02050 -0.00154 0.00218 -0.00113
C39 1 0.297045 0.419453 0.536891 11.00000 0.03731 0.03837 =
0.02886 0.00281 0.00720 0.01256
AFIX 43
H39 2 0.348597 0.372445 0.559069 11.00000 -1.20000
AFIX 0
C40 1 0.268025 0.422794 0.454306 11.00000 0.04505 0.05397 =
0.02910 -0.00375 0.01375 0.00640
AFIX 43
H40 2 0.299491 0.378316 0.420338 11.00000 -1.20000
AFIX 0
C41 1 0.193733 0.490621 0.422081 11.00000 0.04159 0.04457 =
0.02379 0.00665 0.00721 -0.00490
AFIX 43
H41 2 0.175136 0.494037 0.365827 11.00000 -1.20000
AFIX 0
C42 1 0.145884 0.554012 0.471338 11.00000 0.03215 0.03782 =
0.03346 0.01073 -0.00225 0.00052
AFIX 43
H42 2 0.092906 0.599890 0.448487 11.00000 -1.20000
AFIX 0
C43 1 0.174378 0.551246 0.553393 11.00000 0.02659 0.03083 =
0.02907 -0.00074 0.00108 0.00296
AFIX 43
H43 2 0.141163 0.595352 0.586644 11.00000 -1.20000
AFIX 0
C44 1 0.542709 0.826039 0.916554 11.00000 0.02799 0.01241 =
0.03191 0.00399 0.00709 0.00000
C45 1 0.629732 0.844667 0.869645 11.00000 0.02798 0.02744 =
0.03477 0.00403 0.00870 0.00358
AFIX 43
H45 2 0.595110 0.847580 0.813742 11.00000 -1.20000
AFIX 0
C46 1 0.764718 0.858956 0.902363 11.00000 0.02976 0.02692 =
0.05838 -0.00253 0.01702 -0.00247
AFIX 43
H46 2 0.822061 0.872284 0.869530 11.00000 -1.20000
AFIX 0
C47 1 0.815232 0.853589 0.983607 11.00000 0.02582 0.04893 =
0.06452 -0.01291 0.00007 0.00251
AFIX 43
H47 2 0.907837 0.863338 1.006808 11.00000 -1.20000
AFIX 0
C48 1 0.731598 0.834144 1.030944 11.00000 0.03947 0.06434 =
0.03722 -0.00660 -0.00232 0.01238
AFIX 43
H48 2 0.767096 0.829643 1.086470 11.00000 -1.20000
AFIX 0
C49 1 0.595351 0.821002 0.998172 11.00000 0.03624 0.04186 =
0.02993 0.00044 0.01047 0.00642
AFIX 43
H49 2 0.538548 0.808629 1.031507 11.00000 -1.20000
AFIX 0
C50 1 0.290116 0.794438 0.950547 11.00000 0.02393 0.02702 =
0.02362 0.00636 0.00669 0.00480
C51 1 0.291285 0.882818 0.997030 11.00000 0.05850 0.02063 =
0.04805 0.00437 0.02859 -0.00143
AFIX 43
H51 2 0.334180 0.941833 0.986270 11.00000 -1.20000
AFIX 0
C52 1 0.230830 0.886244 1.058881 11.00000 0.07256 0.03672 =
0.04294 0.00258 0.03459 0.01675
AFIX 43
H52 2 0.234431 0.947463 1.090890 11.00000 -1.20000
AFIX 0
C53 1 0.165567 0.802551 1.074868 11.00000 0.03129 0.04131 =
0.02835 0.00534 0.01377 0.00918
AFIX 43
H53 2 0.121774 0.805633 1.116384 11.00000 -1.20000
AFIX 0
C54 1 0.164938 0.713707 1.029266 11.00000 0.04189 0.04094 =
0.03594 0.00494 0.01826 -0.00596
AFIX 43
H54 2 0.122153 0.654863 1.040367 11.00000 -1.20000
AFIX 0
C55 1 0.226133 0.709908 0.967631 11.00000 0.03925 0.02633 =
0.02798 0.00087 0.01369 -0.00108
AFIX 43
H55 2 0.224261 0.648396 0.936539 11.00000 -1.20000
AFIX 0
C56 1 0.314464 0.899647 0.824592 11.00000 0.03238 0.02496 =
0.02218 0.00213 0.00976 0.00214
C57 1 0.178964 0.899812 0.792704 11.00000 0.03458 0.02931 =
0.04302 0.00316 0.00250 0.00170
AFIX 43
H57 2 0.118475 0.843326 0.791911 11.00000 -1.20000
AFIX 0
C58 1 0.132083 0.981166 0.762348 11.00000 0.04854 0.04115 =
0.03652 -0.00110 -0.00177 0.01612
AFIX 43
H58 2 0.040024 0.980892 0.742241 11.00000 -1.20000
AFIX 0
C59 1 0.219231 1.062173 0.761450 11.00000 0.07421 0.03184 =
0.03264 0.01008 0.01267 0.02374
AFIX 43
H59 2 0.187704 1.117850 0.740231 11.00000 -1.20000
AFIX 0
C60 1 0.351615 1.062304 0.791249 11.00000 0.06728 0.02457 =
0.03844 0.00713 0.02485 0.00487
AFIX 43
H60 2 0.411485 1.118298 0.790128 11.00000 -1.20000
AFIX 0
C61 1 0.399845 0.982440 0.822960 11.00000 0.04806 0.01834 =
0.03132 0.00328 0.01781 0.00056
AFIX 43
H61 2 0.492106 0.984350 0.843759 11.00000 -1.20000
AFIX 0
N1 3 0.527904 0.632657 0.802579 11.00000 0.01994 0.02368 =
0.02146 0.00607 0.00832 0.00487
N2 3 0.522829 0.700583 0.681645 11.00000 0.02056 0.02956 =
0.02498 0.00512 0.00854 -0.00116
N3 3 0.394969 0.713608 0.684591 11.00000 0.01879 0.02558 =
0.02623 0.00139 0.00738 -0.00001
O1 4 0.036159 0.655041 0.732017 11.00000 0.02159 0.04752 =
0.06832 -0.00349 0.00859 0.00606
P1 5 0.283378 0.485870 0.697104 11.00000 0.01904 0.01975 =
0.02133 0.00143 0.00682 0.00099
P2 5 0.367656 0.790692 0.866623 11.00000 0.02266 0.01976 =
0.02361 0.00112 0.00856 -0.00068
RU1 6 0.324547 0.643075 0.775371 11.00000 0.01705 0.02074 =
0.02244 0.00267 0.00730 0.00133
H 2 0.310013 0.581550 0.850760 11.00000 -1.20000
S003 7 0.748136 0.649949 0.761743 11.00000 0.01935 0.03824 =
0.02817 0.00498 0.00960 0.00384
HKLF 4
REM
REM wR2 = 0.1555, GooF = S = 1.021, Restrained GooF = 1.021 for all data
REM R1 = 0.0600 for 6491 Fo > 4sig(Fo) and 0.0794 for all 8463 data
REM 625 parameters refined using 0 restraints
END
WGHT 0.0733 0.0000
REM Highest difference peak 1.206, deepest hole -1.476, 1-sigma level 0.110
Q1 1 0.2996 0.5573 0.7489 11.00000 0.05 1.21
Q2 1 0.3433 0.5794 0.7659 11.00000 0.05 0.96
Q3 1 0.3183 0.7216 0.7979 11.00000 0.05 0.91
Q4 1 0.3841 0.7128 0.8414 11.00000 0.05 0.88
Q5 1 0.2145 0.6176 0.7191 11.00000 0.05 0.74
Q6 1 0.3736 0.6646 0.8882 11.00000 0.05 0.70
Q7 1 0.2785 0.6205 0.6691 11.00000 0.05 0.66
Q8 1 0.4288 0.6648 0.8273 11.00000 0.05 0.65
Q9 1 0.3924 0.5846 0.8265 11.00000 0.05 0.60
Q10 1 0.2388 0.6145 0.7876 11.00000 0.05 0.50
;
_shelx_res_checksum 63219
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.737
_oxdiff_exptl_absorpt_empirical_full_min 0.417
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_5a
_database_code_depnum_ccdc_archive 'CCDC 1943130'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record
;
2019-11-30 deposited with the CCDC. 2019-12-13 downloaded from the CCDC.
;
_audit_creation_method SHELXL-2018/3
_shelx_SHELXL_version_number 2018/3
_chemical_name_systematic ?
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety ?
_chemical_formula_sum 'C61 H43 N3 O P2 Ru S'
_chemical_formula_weight 1029.05
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_H-M_alt 'P -1'
_space_group_name_Hall '-P 1'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 9.6836(12)
_cell_length_b 12.2483(15)
_cell_length_c 21.905(3)
_cell_angle_alpha 86.801(3)
_cell_angle_beta 86.645(3)
_cell_angle_gamma 67.402(3)
_cell_volume 2393.0(5)
_cell_formula_units_Z 2
_cell_measurement_temperature 273(2)
_cell_measurement_reflns_used 1860
_cell_measurement_theta_min 1.802
_cell_measurement_theta_max 27.166
_exptl_crystal_description parallelepiped
_exptl_crystal_colour violet
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.428
_exptl_crystal_F_000 1056
_exptl_transmission_factor_min 0.977
_exptl_transmission_factor_max 0.990
_exptl_crystal_size_max 0.06
_exptl_crystal_size_mid 0.04
_exptl_crystal_size_min 0.02
_exptl_absorpt_coefficient_mu 0.486
_shelx_estimated_absorpt_T_min ?
_shelx_estimated_absorpt_T_max ?
_exptl_absorpt_correction_type ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_process_details 'sadabs(sheldrick, 1996)'
_exptl_absorpt_special_details ?
_diffrn_ambient_temperature 273(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_source 'fine-focus sealed tube'
_diffrn_measurement_device_type 'CCD area-detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number 72090
_diffrn_reflns_av_unetI/netI 0.0649
_diffrn_reflns_av_R_equivalents 0.1030
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_l_min -28
_diffrn_reflns_limit_l_max 28
_diffrn_reflns_theta_min 1.802
_diffrn_reflns_theta_max 27.166
_diffrn_reflns_theta_full 25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total 10573
_reflns_number_gt 7993
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_max .
_reflns_Friedel_fraction_full .
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_computing_data_collection 'Bruker AXS SMART APEX II'
_computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction 'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics 'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.3-dev (Dolomanov et al., 2009)'
_refine_special_details ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+17.5154P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_number_reflns 10573
_refine_ls_number_parameters 612
_refine_ls_number_restraints 24
_refine_ls_R_factor_all 0.1249
_refine_ls_R_factor_gt 0.0958
_refine_ls_wR_factor_ref 0.2278
_refine_ls_wR_factor_gt 0.2130
_refine_ls_goodness_of_fit_ref 1.131
_refine_ls_restrained_S_all 1.144
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.65490(6) 0.32355(6) 0.28021(2) 0.03732(18) Uani 1 1 d . . . . .
P1 P 0.72922(19) 0.15717(19) 0.35126(8) 0.0446(5) Uani 1 1 d D . . . .
N1 N 0.7996(7) 0.3933(6) 0.3223(3) 0.0482(16) Uani 1 1 d . . . . .
O1 O 0.3666(6) 0.4457(7) 0.3512(3) 0.076(2) Uani 1 1 d . . . . .
C1 C 0.7971(9) 0.4661(9) 0.3692(4) 0.065(3) Uani 1 1 d . . . . .
P2 P 0.58524(18) 0.48129(16) 0.20538(7) 0.0333(4) Uani 1 1 d . . . . .
N2 N 0.9749(6) 0.2831(6) 0.2468(3) 0.0483(16) Uani 1 1 d . . . . .
C2 C 0.6832(13) 0.5153(12) 0.4105(5) 0.098(4) Uani 1 1 d . U . . .
H2 H 0.594921 0.502288 0.409279 0.118 Uiso 1 1 calc R U . . .
N3 N 0.8564(6) 0.2531(5) 0.2326(3) 0.0376(13) Uani 1 1 d . . . . .
C3 C 0.7011(17) 0.5866(14) 0.4554(6) 0.124(5) Uani 1 1 d . U . . .
H3 H 0.622062 0.622558 0.483065 0.148 Uiso 1 1 calc R U . . .
S004 S 1.0648(3) 0.4027(2) 0.32018(12) 0.0692(7) Uani 1 1 d . . . . .
C4 C 0.8302(17) 0.6040(13) 0.4592(6) 0.113(5) Uani 1 1 d . U . . .
H4 H 0.837727 0.652851 0.488747 0.135 Uiso 1 1 calc R U . . .
C5 C 0.9492(17) 0.5506(12) 0.4201(6) 0.106(4) Uani 1 1 d . . . . .
H5 H 1.039071 0.560022 0.423975 0.127 Uiso 1 1 calc R U . . .
C6 C 0.9351(11) 0.4823(9) 0.3746(4) 0.074(3) Uani 1 1 d . . . . .
C7 C 0.9335(8) 0.3503(8) 0.2915(3) 0.0473(19) Uani 1 1 d . . . . .
C8 C 0.8680(8) 0.1833(7) 0.1892(3) 0.0443(17) Uani 1 1 d . . . . .
H8 H 0.955763 0.150728 0.165344 0.053 Uiso 1 1 calc R U . . .
C9 C 0.7370(8) 0.1586(6) 0.1797(3) 0.0380(15) Uani 1 1 d . . . . .
C10 C 0.6091(8) 0.2181(6) 0.2183(3) 0.0413(16) Uani 1 1 d . . . . .
C11 C 0.4830(8) 0.1934(7) 0.2108(4) 0.0498(19) Uani 1 1 d . . . . .
H11 H 0.397647 0.232438 0.234955 0.060 Uiso 1 1 calc R U . . .
C12 C 0.4766(9) 0.1143(7) 0.1695(4) 0.055(2) Uani 1 1 d . . . . .
C13 C 0.3454(11) 0.0866(8) 0.1639(5) 0.075(3) Uani 1 1 d . . . . .
H13 H 0.260151 0.124991 0.188187 0.090 Uiso 1 1 calc R U . . .
C14 C 0.3433(12) 0.0066(9) 0.1244(5) 0.076(3) Uani 1 1 d . . . . .
H14 H 0.256397 -0.008021 0.122158 0.091 Uiso 1 1 calc R U . . .
C15 C 0.4685(13) -0.0556(8) 0.0863(5) 0.074(3) Uani 1 1 d . . . . .
C16 C 0.4719(17) -0.1439(10) 0.0467(6) 0.097(4) Uani 1 1 d . . . . .
H16 H 0.387540 -0.161861 0.044065 0.116 Uiso 1 1 calc R U . . .
C17 C 0.5984(18) -0.2029(10) 0.0125(7) 0.103(4) Uani 1 1 d . . . . .
H17 H 0.598969 -0.261444 -0.012897 0.124 Uiso 1 1 calc R U . . .
C18 C 0.7245(14) -0.1784(9) 0.0145(5) 0.086(3) Uani 1 1 d . . . . .
H18 H 0.808664 -0.220314 -0.009602 0.103 Uiso 1 1 calc R U . . .
C19 C 0.7291(12) -0.0909(8) 0.0525(5) 0.071(3) Uani 1 1 d . . . . .
C20 C 0.8571(11) -0.0629(9) 0.0561(5) 0.073(3) Uani 1 1 d . . . . .
H20 H 0.941727 -0.101641 0.031553 0.087 Uiso 1 1 calc R U . . .
C21 C 0.8587(10) 0.0197(8) 0.0948(4) 0.062(2) Uani 1 1 d . . . . .
H21 H 0.943835 0.037298 0.095400 0.074 Uiso 1 1 calc R U . . .
C22 C 0.7337(9) 0.0798(7) 0.1343(3) 0.0468(18) Uani 1 1 d . . . . .
C23 C 0.6032(9) 0.0542(7) 0.1307(4) 0.053(2) Uani 1 1 d . . . . .
C24 C 0.5993(12) -0.0305(8) 0.0890(5) 0.068(3) Uani 1 1 d . . . . .
C25 C 0.4732(8) 0.3967(8) 0.3226(3) 0.052(2) Uani 1 1 d . . . . .
C26 C 0.7858(12) 0.1799(12) 0.4253(3) 0.0419(18) Uani 0.521(8) 1 d DG . P A 1
C27 C 0.9326(11) 0.1678(11) 0.4326(5) 0.062(4) Uani 0.521(8) 1 d G . P A 1
H27 H 1.004212 0.139093 0.401112 0.074 Uiso 0.521(8) 1 calc R U P A 1
C28 C 0.9725(12) 0.1986(13) 0.4871(6) 0.076(4) Uani 0.521(8) 1 d G . P A 1
H28 H 1.070709 0.190530 0.492058 0.091 Uiso 0.521(8) 1 calc R U P A 1
C29 C 0.8655(17) 0.2416(13) 0.5342(4) 0.076(4) Uani 0.521(8) 1 d G . P A 1
H29 H 0.892116 0.262197 0.570700 0.091 Uiso 0.521(8) 1 calc R U P A 1
C30 C 0.7186(15) 0.2537(13) 0.5269(4) 0.079(6) Uani 0.521(8) 1 d G . P A 1
H30 H 0.647024 0.282428 0.558396 0.095 Uiso 0.521(8) 1 calc R U P A 1
C31 C 0.6788(11) 0.2229(13) 0.4724(4) 0.056(3) Uani 0.521(8) 1 d G . P A 1
H31 H 0.580525 0.230991 0.467450 0.067 Uiso 0.521(8) 1 calc R U P A 1
C38 C 0.8752(9) 0.0146(7) 0.3240(5) 0.037(3) Uani 0.537(9) 1 d DG . P A 1
C39 C 0.8614(10) -0.0938(9) 0.3212(6) 0.061(4) Uani 0.537(9) 1 d G . P A 1
H39 H 0.772032 -0.101269 0.334042 0.073 Uiso 0.537(9) 1 calc R U P A 1
C40 C 0.9810(13) -0.1911(8) 0.2993(6) 0.072(4) Uani 0.537(9) 1 d G . P A 1
H40 H 0.971766 -0.263655 0.297363 0.086 Uiso 0.537(9) 1 calc R U P A 1
C41 C 1.1146(11) -0.1800(10) 0.2801(7) 0.086(8) Uani 0.537(9) 1 d G . P A 1
H41 H 1.194643 -0.245102 0.265394 0.103 Uiso 0.537(9) 1 calc R U P A 1
C42 C 1.1284(9) -0.0716(11) 0.2829(7) 0.078(6) Uani 0.537(9) 1 d G . P A 1
H42 H 1.217788 -0.064163 0.270103 0.094 Uiso 0.537(9) 1 calc R U P A 1
C43 C 1.0088(11) 0.0257(8) 0.3049(6) 0.065(5) Uani 0.537(9) 1 d G . P A 1
H43 H 1.018056 0.098225 0.306781 0.078 Uiso 0.537(9) 1 calc R U P A 1
C26' C 0.7826(14) 0.1932(12) 0.4266(3) 0.0419(18) Uani 0.479(8) 1 d DG . P A 2
C27' C 0.9064(13) 0.1153(10) 0.4569(5) 0.062(4) Uani 0.479(8) 1 d G . P A 2
H27' H 0.972499 0.048246 0.437620 0.074 Uiso 0.479(8) 1 calc R U P A 2
C28' C 0.9313(15) 0.1375(12) 0.5159(6) 0.076(4) Uani 0.479(8) 1 d G . P A 2
H28' H 1.014116 0.085344 0.536184 0.091 Uiso 0.479(8) 1 calc R U P A 2
C29' C 0.8324(19) 0.2377(14) 0.5447(4) 0.076(4) Uani 0.479(8) 1 d G . P A 2
H29' H 0.849106 0.252570 0.584181 0.091 Uiso 0.479(8) 1 calc R U P A 2
C30' C 0.7086(17) 0.3157(11) 0.5144(5) 0.079(6) Uani 0.479(8) 1 d G . P A 2
H30' H 0.642476 0.382700 0.533615 0.095 Uiso 0.479(8) 1 calc R U P A 2
C31' C 0.6837(13) 0.2934(11) 0.4553(5) 0.056(3) Uani 0.479(8) 1 d G . P A 2
H31' H 0.600856 0.345604 0.435051 0.067 Uiso 0.479(8) 1 calc R U P A 2
C38' C 0.9047(9) 0.0463(10) 0.3217(6) 0.037(3) Uani 0.463(9) 1 d DG . P A 2
C39' C 0.8843(11) -0.0438(13) 0.2924(7) 0.061(4) Uani 0.463(9) 1 d G . P A 2
H39' H 0.788819 -0.044204 0.290387 0.073 Uiso 0.463(9) 1 calc R U P A 2
C40' C 1.0066(16) -0.1334(13) 0.2660(7) 0.072(4) Uani 0.463(9) 1 d G . P A 2
H40' H 0.992970 -0.193664 0.246353 0.086 Uiso 0.463(9) 1 calc R U P A 2
C41' C 1.1493(13) -0.1328(13) 0.2689(8) 0.086(8) Uani 0.463(9) 1 d G . P A 2
H41' H 1.231156 -0.192670 0.251258 0.103 Uiso 0.463(9) 1 calc R U P A 2
C42' C 1.1697(8) -0.0426(14) 0.2982(8) 0.078(6) Uani 0.463(9) 1 d G . P A 2
H42' H 1.265192 -0.042215 0.300196 0.094 Uiso 0.463(9) 1 calc R U P A 2
C43' C 1.0474(12) 0.0469(11) 0.3246(7) 0.065(5) Uani 0.463(9) 1 d G . P A 2
H43' H 1.061042 0.107246 0.344230 0.078 Uiso 0.463(9) 1 calc R U P A 2
C32 C 0.5902(8) 0.0947(7) 0.3769(3) 0.0429(17) Uani 1 1 d . . . . .
C33 C 0.4457(9) 0.1476(9) 0.3626(5) 0.077(3) Uani 1 1 d . . . . .
H33 H 0.414764 0.216227 0.337851 0.092 Uiso 1 1 calc R U . . .
C34 C 0.3417(11) 0.0998(11) 0.3849(6) 0.092(4) Uani 1 1 d . . . . .
H34 H 0.241515 0.139143 0.375922 0.110 Uiso 1 1 calc R U . . .
C35 C 0.3826(12) -0.0006(9) 0.4186(4) 0.066(3) Uani 1 1 d . . . . .
H35 H 0.312495 -0.032345 0.432031 0.079 Uiso 1 1 calc R U . . .
C36 C 0.5273(14) -0.0555(9) 0.4330(5) 0.078(3) Uani 1 1 d . . . . .
H36 H 0.556914 -0.125630 0.456501 0.093 Uiso 1 1 calc R U . . .
C37 C 0.6327(11) -0.0086(7) 0.4130(4) 0.063(2) Uani 1 1 d . . . . .
H37 H 0.731711 -0.046562 0.423959 0.076 Uiso 1 1 calc R U . . .
C44 C 0.3912(7) 0.5471(6) 0.1817(3) 0.0355(15) Uani 1 1 d . . . . .
C45 C 0.3433(8) 0.6541(7) 0.1485(3) 0.0482(18) Uani 1 1 d . . . . .
H45 H 0.409615 0.691248 0.138525 0.058 Uiso 1 1 calc R U . . .
C46 C 0.1969(9) 0.7056(8) 0.1302(4) 0.059(2) Uani 1 1 d . . . . .
H46 H 0.165868 0.776696 0.107476 0.071 Uiso 1 1 calc R U . . .
C47 C 0.0978(9) 0.6528(9) 0.1453(4) 0.058(2) Uani 1 1 d . . . . .
H47 H -0.000163 0.687575 0.132576 0.070 Uiso 1 1 calc R U . . .
C48 C 0.1425(9) 0.5498(10) 0.1787(4) 0.071(3) Uani 1 1 d . . . . .
H48 H 0.074765 0.514270 0.189427 0.085 Uiso 1 1 calc R U . . .
C49 C 0.2901(9) 0.4964(8) 0.1972(4) 0.056(2) Uani 1 1 d . . . . .
H49 H 0.319687 0.425762 0.220333 0.067 Uiso 1 1 calc R U . . .
C50 C 0.6878(8) 0.4469(6) 0.1317(3) 0.0386(15) Uani 1 1 d . . . . .
C51 C 0.8336(9) 0.4392(7) 0.1256(3) 0.0496(19) Uani 1 1 d . . . . .
H51 H 0.879513 0.451477 0.159235 0.059 Uiso 1 1 calc R U . . .
C52 C 0.9131(11) 0.4132(9) 0.0698(4) 0.069(3) Uani 1 1 d . . . . .
H52 H 1.010089 0.411310 0.065628 0.083 Uiso 1 1 calc R U . . .
C53 C 0.8465(13) 0.3904(11) 0.0208(4) 0.088(4) Uani 1 1 d . . . . .
H53 H 0.899322 0.371630 -0.016521 0.105 Uiso 1 1 calc R U . . .
C54 C 0.7028(13) 0.3955(11) 0.0271(4) 0.089(4) Uani 1 1 d . . . . .
H54 H 0.658807 0.379201 -0.006011 0.106 Uiso 1 1 calc R U . . .
C55 C 0.6228(10) 0.4243(8) 0.0819(4) 0.060(2) Uani 1 1 d . . . . .
H55 H 0.524648 0.428575 0.085407 0.072 Uiso 1 1 calc R U . . .
C56 C 0.6059(8) 0.6149(7) 0.2289(3) 0.0432(17) Uani 1 1 d . . . . .
C57 C 0.5325(10) 0.6592(9) 0.2844(4) 0.070(3) Uani 1 1 d . . . . .
H57 H 0.484498 0.617083 0.307487 0.084 Uiso 1 1 calc R U . . .
C58 C 0.5297(13) 0.7622(12) 0.3055(6) 0.097(4) Uani 1 1 d . . . . .
H58 H 0.482614 0.788385 0.343139 0.117 Uiso 1 1 calc R U . . .
C59 C 0.5945(14) 0.8264(11) 0.2724(7) 0.097(4) Uani 1 1 d . . . . .
H59 H 0.587853 0.898859 0.286083 0.117 Uiso 1 1 calc R U . . .
C60 C 0.6711(13) 0.7847(10) 0.2177(6) 0.082(3) Uani 1 1 d . . . . .
H60 H 0.719863 0.827699 0.195876 0.098 Uiso 1 1 calc R U . . .
C61 C 0.6761(11) 0.6792(8) 0.1951(4) 0.062(2) Uani 1 1 d . . . . .
H61 H 0.725649 0.652338 0.157858 0.074 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.0224(2) 0.0517(4) 0.0285(3) 0.0051(2) -0.00095(18) -0.0046(2)
P1 0.0266(8) 0.0614(13) 0.0332(9) 0.0096(8) -0.0026(7) -0.0043(8)
N1 0.038(3) 0.061(4) 0.036(3) 0.002(3) -0.010(3) -0.007(3)
O1 0.038(3) 0.111(6) 0.066(4) -0.026(4) 0.010(3) -0.011(3)
C1 0.045(5) 0.085(7) 0.045(4) -0.006(4) -0.019(4) -0.001(4)
P2 0.0282(8) 0.0380(9) 0.0295(8) -0.0023(7) -0.0060(6) -0.0072(7)
N2 0.025(3) 0.054(4) 0.064(4) 0.006(3) 0.002(3) -0.014(3)
C2 0.074(6) 0.131(8) 0.076(6) -0.033(6) -0.027(5) -0.017(6)
N3 0.029(3) 0.040(3) 0.037(3) 0.007(3) 0.005(2) -0.008(2)
C3 0.109(8) 0.149(9) 0.092(7) -0.045(7) -0.022(6) -0.017(7)
S004 0.0587(13) 0.0773(17) 0.0799(16) 0.0067(13) -0.0123(12) -0.0354(13)
C4 0.113(8) 0.118(8) 0.095(7) -0.030(6) -0.042(6) -0.023(6)
C5 0.111(10) 0.111(10) 0.089(9) -0.008(8) -0.045(8) -0.029(9)
C6 0.071(6) 0.079(7) 0.060(6) 0.006(5) -0.030(5) -0.014(5)
C7 0.032(3) 0.066(5) 0.039(4) 0.019(4) -0.013(3) -0.013(3)
C8 0.029(3) 0.049(4) 0.044(4) 0.005(3) 0.008(3) -0.005(3)
C9 0.037(3) 0.029(3) 0.042(4) 0.007(3) 0.001(3) -0.007(3)
C10 0.034(3) 0.038(4) 0.042(4) 0.012(3) 0.003(3) -0.005(3)
C11 0.037(4) 0.037(4) 0.072(5) -0.005(4) 0.012(4) -0.013(3)
C12 0.042(4) 0.039(4) 0.088(6) -0.003(4) 0.000(4) -0.020(3)
C13 0.065(6) 0.053(6) 0.119(9) -0.012(6) 0.015(6) -0.038(5)
C14 0.077(7) 0.059(6) 0.112(9) 0.000(6) -0.002(6) -0.049(6)
C15 0.087(7) 0.041(5) 0.102(8) -0.001(5) -0.009(6) -0.034(5)
C16 0.117(11) 0.055(7) 0.122(10) -0.001(7) -0.018(9) -0.036(7)
C17 0.140(13) 0.050(7) 0.129(11) -0.020(7) -0.015(10) -0.043(8)
C18 0.096(8) 0.044(5) 0.101(8) -0.019(5) -0.011(7) -0.007(6)
C19 0.079(7) 0.043(5) 0.079(7) -0.004(5) -0.009(5) -0.009(5)
C20 0.062(6) 0.061(6) 0.069(6) -0.012(5) 0.004(5) 0.005(5)
C21 0.050(5) 0.056(5) 0.062(5) -0.008(4) 0.003(4) -0.002(4)
C22 0.047(4) 0.038(4) 0.045(4) 0.010(3) 0.000(3) -0.006(3)
C23 0.050(5) 0.041(4) 0.064(5) 0.002(4) 0.000(4) -0.014(4)
C24 0.080(7) 0.035(4) 0.079(6) 0.010(4) -0.009(5) -0.012(4)
C25 0.032(4) 0.082(6) 0.032(4) 0.000(4) -0.001(3) -0.011(4)
C26 0.042(4) 0.044(5) 0.039(4) 0.015(3) -0.006(3) -0.018(3)
C27 0.048(7) 0.072(11) 0.081(10) -0.005(7) -0.017(7) -0.039(6)
C28 0.071(9) 0.083(12) 0.086(11) 0.011(8) -0.045(8) -0.039(8)
C29 0.099(11) 0.092(8) 0.067(7) 0.016(7) -0.037(7) -0.069(8)
C30 0.099(10) 0.121(18) 0.024(6) 0.011(8) 0.004(6) -0.053(13)
C31 0.057(6) 0.089(11) 0.033(6) 0.004(6) -0.001(5) -0.043(8)
C38 0.012(4) 0.058(8) 0.039(4) 0.017(5) 0.001(4) -0.013(4)
C39 0.044(6) 0.086(12) 0.061(10) -0.036(8) 0.009(6) -0.032(7)
C40 0.074(9) 0.072(11) 0.061(10) -0.029(7) 0.000(8) -0.017(8)
C41 0.039(9) 0.135(19) 0.047(9) -0.005(11) 0.000(6) 0.007(9)
C42 0.015(7) 0.102(13) 0.098(13) 0.024(10) 0.001(7) -0.005(7)
C43 0.019(7) 0.090(9) 0.075(11) 0.042(8) -0.014(6) -0.014(6)
C26' 0.042(4) 0.044(5) 0.039(4) 0.015(3) -0.006(3) -0.018(3)
C27' 0.048(7) 0.072(11) 0.081(10) -0.005(7) -0.017(7) -0.039(6)
C28' 0.071(9) 0.083(12) 0.086(11) 0.011(8) -0.045(8) -0.039(8)
C29' 0.099(11) 0.092(8) 0.067(7) 0.016(7) -0.037(7) -0.069(8)
C30' 0.099(10) 0.121(18) 0.024(6) 0.011(8) 0.004(6) -0.053(13)
C31' 0.057(6) 0.089(11) 0.033(6) 0.004(6) -0.001(5) -0.043(8)
C38' 0.012(4) 0.058(8) 0.039(4) 0.017(5) 0.001(4) -0.013(4)
C39' 0.044(6) 0.086(12) 0.061(10) -0.036(8) 0.009(6) -0.032(7)
C40' 0.074(9) 0.072(11) 0.061(10) -0.029(7) 0.000(8) -0.017(8)
C41' 0.039(9) 0.135(19) 0.047(9) -0.005(11) 0.000(6) 0.007(9)
C42' 0.015(7) 0.102(13) 0.098(13) 0.024(10) 0.001(7) -0.005(7)
C43' 0.019(7) 0.090(9) 0.075(11) 0.042(8) -0.014(6) -0.014(6)
C32 0.043(4) 0.048(4) 0.033(3) -0.005(3) 0.000(3) -0.012(3)
C33 0.037(4) 0.085(7) 0.098(7) 0.042(6) 0.002(5) -0.019(5)
C34 0.049(5) 0.097(8) 0.123(10) 0.037(7) 0.012(6) -0.028(6)
C35 0.092(7) 0.067(6) 0.050(5) -0.001(4) 0.013(5) -0.047(6)
C36 0.129(10) 0.053(6) 0.075(6) 0.017(5) -0.039(6) -0.058(6)
C37 0.074(6) 0.044(5) 0.077(6) -0.002(4) -0.033(5) -0.024(4)
C44 0.029(3) 0.038(4) 0.035(3) -0.004(3) -0.009(3) -0.007(3)
C45 0.043(4) 0.050(5) 0.049(4) 0.001(3) -0.016(3) -0.013(3)
C46 0.052(5) 0.056(5) 0.053(5) 0.004(4) -0.021(4) -0.002(4)
C47 0.036(4) 0.082(6) 0.046(4) -0.001(4) -0.017(3) -0.010(4)
C48 0.041(4) 0.105(8) 0.074(6) 0.015(6) -0.023(4) -0.036(5)
C49 0.047(4) 0.058(5) 0.061(5) 0.020(4) -0.025(4) -0.018(4)
C50 0.044(4) 0.041(4) 0.025(3) -0.001(3) -0.002(3) -0.010(3)
C51 0.048(4) 0.058(5) 0.040(4) 0.003(3) 0.000(3) -0.017(4)
C52 0.057(5) 0.093(7) 0.049(5) -0.001(5) 0.015(4) -0.022(5)
C53 0.088(8) 0.117(10) 0.042(5) -0.013(5) 0.017(5) -0.022(7)
C54 0.081(7) 0.123(10) 0.044(5) -0.034(6) -0.001(5) -0.017(7)
C55 0.048(5) 0.074(6) 0.047(4) -0.015(4) -0.006(4) -0.009(4)
C56 0.037(4) 0.042(4) 0.047(4) -0.004(3) -0.014(3) -0.008(3)
C57 0.059(5) 0.087(7) 0.069(6) -0.039(5) -0.001(4) -0.028(5)
C58 0.080(8) 0.107(10) 0.117(10) -0.076(8) 0.009(7) -0.040(7)
C59 0.081(8) 0.083(8) 0.134(11) -0.058(8) -0.019(8) -0.028(7)
C60 0.083(7) 0.080(7) 0.103(9) 0.005(6) -0.035(7) -0.049(6)
C61 0.069(6) 0.048(5) 0.065(5) -0.004(4) -0.021(5) -0.017(4)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ru1 C25 1.858(7) . ?
Ru1 N3 2.051(5) . ?
Ru1 C10 2.100(8) . ?
Ru1 N1 2.168(7) . ?
Ru1 P2 2.3767(18) . ?
Ru1 P1 2.397(2) . ?
P1 C26 1.810(6) . ?
P1 C38' 1.829(6) . ?
P1 C32 1.835(8) . ?
P1 C38 1.877(6) . ?
P1 C26' 1.881(6) . ?
N1 C7 1.351(9) . ?
N1 C1 1.392(11) . ?
O1 C25 1.143(9) . ?
C1 C2 1.353(14) . ?
C1 C6 1.436(14) . ?
P2 C50 1.826(7) . ?
P2 C56 1.828(8) . ?
P2 C44 1.831(6) . ?
N2 C7 1.261(10) . ?
N2 N3 1.388(8) . ?
C2 C3 1.411(16) . ?
N3 C8 1.284(9) . ?
C3 C4 1.355(19) . ?
S004 C6 1.722(11) . ?
S004 C7 1.785(8) . ?
C4 C5 1.363(18) . ?
C5 C6 1.381(15) . ?
C8 C9 1.442(10) . ?
C9 C10 1.427(9) . ?
C9 C22 1.433(11) . ?
C10 C11 1.386(10) . ?
C11 C12 1.383(11) . ?
C12 C23 1.421(11) . ?
C12 C13 1.449(12) . ?
C13 C14 1.349(14) . ?
C14 C15 1.409(14) . ?
C15 C16 1.413(15) . ?
C15 C24 1.418(14) . ?
C16 C17 1.362(18) . ?
C17 C18 1.369(17) . ?
C18 C19 1.409(14) . ?
C19 C24 1.414(14) . ?
C19 C20 1.414(15) . ?
C20 C21 1.360(13) . ?
C21 C22 1.421(11) . ?
C22 C23 1.422(11) . ?
C23 C24 1.433(13) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C26' C27' 1.3900 . ?
C26' C31' 1.3900 . ?
C27' C28' 1.3900 . ?
C28' C29' 1.3900 . ?
C29' C30' 1.3900 . ?
C30' C31' 1.3900 . ?
C38' C39' 1.3900 . ?
C38' C43' 1.3900 . ?
C39' C40' 1.3900 . ?
C40' C41' 1.3900 . ?
C41' C42' 1.3900 . ?
C42' C43' 1.3900 . ?
C32 C33 1.344(11) . ?
C32 C37 1.387(11) . ?
C33 C34 1.400(13) . ?
C34 C35 1.331(14) . ?
C35 C36 1.348(14) . ?
C36 C37 1.390(14) . ?
C44 C49 1.365(11) . ?
C44 C45 1.389(10) . ?
C45 C46 1.386(10) . ?
C46 C47 1.365(13) . ?
C47 C48 1.353(13) . ?
C48 C49 1.398(11) . ?
C50 C51 1.377(10) . ?
C50 C55 1.383(10) . ?
C51 C52 1.389(11) . ?
C52 C53 1.378(14) . ?
C53 C54 1.368(15) . ?
C54 C55 1.376(12) . ?
C56 C61 1.385(12) . ?
C56 C57 1.398(11) . ?
C57 C58 1.357(14) . ?
C58 C59 1.342(18) . ?
C59 C60 1.385(16) . ?
C60 C61 1.393(13) . ?
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
C25 Ru1 N3 176.4(3) . . ?
C25 Ru1 C10 103.9(3) . . ?
N3 Ru1 C10 78.6(3) . . ?
C25 Ru1 N1 102.4(3) . . ?
N3 Ru1 N1 75.2(2) . . ?
C10 Ru1 N1 153.7(2) . . ?
C25 Ru1 P2 89.9(3) . . ?
N3 Ru1 P2 87.42(16) . . ?
C10 Ru1 P2 88.87(18) . . ?
N1 Ru1 P2 91.52(17) . . ?
C25 Ru1 P1 92.2(3) . . ?
N3 Ru1 P1 90.59(16) . . ?
C10 Ru1 P1 88.42(19) . . ?
N1 Ru1 P1 90.25(17) . . ?
P2 Ru1 P1 176.91(7) . . ?
C26 P1 C32 99.0(4) . . ?
C38' P1 C32 113.1(5) . . ?
C26 P1 C38 106.2(6) . . ?
C32 P1 C38 95.8(4) . . ?
C38' P1 C26' 102.9(6) . . ?
C32 P1 C26' 101.0(4) . . ?
C26 P1 Ru1 116.8(4) . . ?
C38' P1 Ru1 108.0(5) . . ?
C32 P1 Ru1 118.2(2) . . ?
C38 P1 Ru1 117.5(4) . . ?
C26' P1 Ru1 112.5(4) . . ?
C7 N1 C1 112.8(7) . . ?
C7 N1 Ru1 106.8(5) . . ?
C1 N1 Ru1 140.5(6) . . ?
C2 C1 N1 126.5(9) . . ?
C2 C1 C6 119.1(9) . . ?
N1 C1 C6 114.3(8) . . ?
C50 P2 C56 105.3(4) . . ?
C50 P2 C44 101.6(3) . . ?
C56 P2 C44 99.1(3) . . ?
C50 P2 Ru1 115.1(2) . . ?
C56 P2 Ru1 114.1(2) . . ?
C44 P2 Ru1 119.5(2) . . ?
C7 N2 N3 108.2(6) . . ?
C1 C2 C3 118.7(12) . . ?
C8 N3 N2 121.7(6) . . ?
C8 N3 Ru1 118.3(5) . . ?
N2 N3 Ru1 119.9(5) . . ?
C4 C3 C2 121.8(14) . . ?
C6 S004 C7 91.2(5) . . ?
C3 C4 C5 120.6(13) . . ?
C4 C5 C6 119.4(13) . . ?
C5 C6 C1 120.4(11) . . ?
C5 C6 S004 129.9(10) . . ?
C1 C6 S004 109.7(7) . . ?
N2 C7 N1 129.8(7) . . ?
N2 C7 S004 118.1(6) . . ?
N1 C7 S004 112.0(6) . . ?
N3 C8 C9 116.1(6) . . ?
C10 C9 C22 121.6(7) . . ?
C10 C9 C8 115.7(7) . . ?
C22 C9 C8 122.7(7) . . ?
C11 C10 C9 116.6(7) . . ?
C11 C10 Ru1 132.0(6) . . ?
C9 C10 Ru1 111.3(5) . . ?
C12 C11 C10 123.9(7) . . ?
C11 C12 C23 120.1(7) . . ?
C11 C12 C13 123.0(8) . . ?
C23 C12 C13 116.8(8) . . ?
C14 C13 C12 121.9(10) . . ?
C13 C14 C15 122.2(9) . . ?
C14 C15 C16 123.4(11) . . ?
C14 C15 C24 118.4(9) . . ?
C16 C15 C24 118.2(11) . . ?
C17 C16 C15 120.3(13) . . ?
C16 C17 C18 121.8(11) . . ?
C17 C18 C19 121.1(12) . . ?
C18 C19 C24 117.5(11) . . ?
C18 C19 C20 123.0(10) . . ?
C24 C19 C20 119.5(9) . . ?
C21 C20 C19 121.3(9) . . ?
C20 C21 C22 121.8(9) . . ?
C21 C22 C23 117.8(8) . . ?
C21 C22 C9 123.1(8) . . ?
C23 C22 C9 119.0(7) . . ?
C12 C23 C22 118.7(8) . . ?
C12 C23 C24 120.6(8) . . ?
C22 C23 C24 120.7(8) . . ?
C19 C24 C15 121.1(10) . . ?
C19 C24 C23 118.9(9) . . ?
C15 C24 C23 120.0(9) . . ?
O1 C25 Ru1 174.9(8) . . ?
C27 C26 C31 120.0 . . ?
C27 C26 P1 119.8(6) . . ?
C31 C26 P1 119.8(6) . . ?
C28 C27 C26 120.0 . . ?
C27 C28 C29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C29 C30 C31 120.0 . . ?
C30 C31 C26 120.0 . . ?
C39 C38 C43 120.0 . . ?
C39 C38 P1 127.4(6) . . ?
C43 C38 P1 112.6(6) . . ?
C40 C39 C38 120.0 . . ?
C39 C40 C41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C41 C42 C43 120.0 . . ?
C42 C43 C38 120.0 . . ?
C27' C26' C31' 120.0 . . ?
C27' C26' P1 121.6(7) . . ?
C31' C26' P1 117.9(7) . . ?
C28' C27' C26' 120.0 . . ?
C27' C28' C29' 120.0 . . ?
C28' C29' C30' 120.0 . . ?
C29' C30' C31' 120.0 . . ?
C30' C31' C26' 120.0 . . ?
C39' C38' C43' 120.0 . . ?
C39' C38' P1 113.0(7) . . ?
C43' C38' P1 127.0(7) . . ?
C40' C39' C38' 120.0 . . ?
C39' C40' C41' 120.0 . . ?
C42' C41' C40' 120.0 . . ?
C41' C42' C43' 120.0 . . ?
C42' C43' C38' 120.0 . . ?
C33 C32 C37 118.2(8) . . ?
C33 C32 P1 121.8(6) . . ?
C37 C32 P1 119.9(6) . . ?
C32 C33 C34 120.2(9) . . ?
C35 C34 C33 121.7(10) . . ?
C34 C35 C36 118.9(9) . . ?
C35 C36 C37 120.9(9) . . ?
C32 C37 C36 120.0(9) . . ?
C49 C44 C45 118.6(6) . . ?
C49 C44 P2 122.3(5) . . ?
C45 C44 P2 119.1(6) . . ?
C46 C45 C44 120.1(8) . . ?
C47 C46 C45 120.6(8) . . ?
C48 C47 C46 119.7(7) . . ?
C47 C48 C49 120.3(9) . . ?
C44 C49 C48 120.6(8) . . ?
C51 C50 C55 118.9(7) . . ?
C51 C50 P2 120.2(5) . . ?
C55 C50 P2 120.8(6) . . ?
C50 C51 C52 120.8(8) . . ?
C53 C52 C51 119.3(9) . . ?
C54 C53 C52 120.0(9) . . ?
C53 C54 C55 120.7(9) . . ?
C54 C55 C50 120.2(9) . . ?
C61 C56 C57 118.4(8) . . ?
C61 C56 P2 126.2(6) . . ?
C57 C56 P2 115.2(7) . . ?
C58 C57 C56 121.5(11) . . ?
C59 C58 C57 120.5(11) . . ?
C58 C59 C60 119.9(10) . . ?
C59 C60 C61 120.8(11) . . ?
C56 C61 C60 118.8(10) . . ?
_refine_diff_density_max 1.131
_refine_diff_density_min -1.992
_refine_diff_density_rms 0.115
_shelx_res_file
;
TITL [(L-H)Ru(CO)(PPh3)2]
split.res
created by SHELXL-2018/3 at 13:21:01 on 23-Jul-2019
TITL sd1 in P-1
split.res
created by SHELXL-2018/3 at 13:21:01 on 23-Jul-2019
CELL 0.71073 9.6836 12.2483 21.9050 86.801 86.645 67.402
ZERR 2.000 0.0012 0.0015 0.0026 0.003 0.003 0.003
LATT 1
SFAC C H N O P Ru S
UNIT 122 86 6 2 4 2 2
L.S. 8
ACTA
FMAP 2
PLAN 20
TEMP 0
OMIT -1 0 1
OMIT 4 0 1
OMIT 1 3 0
OMIT 3 -2 5
ISOR 0.01 C2 C3 C4
SADI 0.01 P1 C26 P1 C26' P1 C38 P1 C38'
EADP C26 C26'
EADP C27 C27'
EADP C28 C28'
EADP C29 C29'
EADP C30 C30'
EADP C31 C31'
EADP C38 C38'
EADP C39 C39'
EADP C40 C40'
EADP C41 C41'
EADP C42 C42'
EADP C43 C43'
WGHT 0.047700 17.515400
FVAR 0.22493 0.52105 0.53743
RU1 6 0.654902 0.323550 0.280205 11.00000 0.02240 0.05168 =
0.02845 0.00509 -0.00095 -0.00462
P1 5 0.729220 0.157168 0.351260 11.00000 0.02657 0.06142 =
0.03322 0.00956 -0.00261 -0.00429
N1 3 0.799574 0.393262 0.322281 11.00000 0.03816 0.06051 =
0.03572 0.00158 -0.01000 -0.00676
O1 4 0.366605 0.445722 0.351165 11.00000 0.03827 0.11112 =
0.06552 -0.02630 0.01029 -0.01110
C1 1 0.797141 0.466133 0.369199 11.00000 0.04549 0.08453 =
0.04527 -0.00642 -0.01931 -0.00072
P2 5 0.585240 0.481292 0.205377 11.00000 0.02819 0.03797 =
0.02954 -0.00229 -0.00604 -0.00719
N2 3 0.974860 0.283074 0.246797 11.00000 0.02459 0.05394 =
0.06442 0.00601 0.00190 -0.01448
C2 1 0.683247 0.515253 0.410466 11.00000 0.07392 0.13100 =
0.07617 -0.03263 -0.02693 -0.01744
AFIX 43
H2 2 0.594921 0.502288 0.409279 11.00000 -1.20000
AFIX 0
N3 3 0.856398 0.253096 0.232575 11.00000 0.02856 0.04026 =
0.03737 0.00676 0.00545 -0.00789
C3 1 0.701095 0.586551 0.455350 11.00000 0.10862 0.14892 =
0.09169 -0.04484 -0.02225 -0.01695
AFIX 43
H3 2 0.622062 0.622558 0.483065 11.00000 -1.20000
AFIX 0
S004 7 1.064765 0.402735 0.320180 11.00000 0.05873 0.07731 =
0.07993 0.00671 -0.01227 -0.03536
C4 1 0.830237 0.603997 0.459180 11.00000 0.11308 0.11848 =
0.09531 -0.02999 -0.04208 -0.02329
AFIX 43
H4 2 0.837727 0.652851 0.488747 11.00000 -1.20000
AFIX 0
C5 1 0.949214 0.550581 0.420083 11.00000 0.11130 0.11050 =
0.08921 -0.00782 -0.04514 -0.02943
AFIX 43
H5 2 1.039071 0.560022 0.423975 11.00000 -1.20000
AFIX 0
C6 1 0.935072 0.482308 0.374638 11.00000 0.07145 0.07860 =
0.06028 0.00647 -0.03010 -0.01360
C7 1 0.933489 0.350345 0.291505 11.00000 0.03159 0.06556 =
0.03878 0.01934 -0.01258 -0.01328
C8 1 0.868021 0.183335 0.189194 11.00000 0.02901 0.04868 =
0.04435 0.00483 0.00806 -0.00504
AFIX 43
H8 2 0.955763 0.150728 0.165344 11.00000 -1.20000
AFIX 0
C9 1 0.737039 0.158565 0.179654 11.00000 0.03703 0.02866 =
0.04187 0.00722 0.00092 -0.00697
C10 1 0.609106 0.218055 0.218326 11.00000 0.03387 0.03797 =
0.04189 0.01152 0.00339 -0.00491
C11 1 0.482997 0.193435 0.210799 11.00000 0.03738 0.03720 =
0.07210 -0.00501 0.01219 -0.01299
AFIX 43
H11 2 0.397647 0.232438 0.234955 11.00000 -1.20000
AFIX 0
C12 1 0.476594 0.114275 0.169475 11.00000 0.04192 0.03880 =
0.08781 -0.00258 0.00038 -0.02048
C13 1 0.345402 0.086558 0.163861 11.00000 0.06514 0.05302 =
0.11875 -0.01237 0.01520 -0.03758
AFIX 43
H13 2 0.260151 0.124991 0.188187 11.00000 -1.20000
AFIX 0
C14 1 0.343349 0.006593 0.124357 11.00000 0.07701 0.05867 =
0.11179 0.00044 -0.00236 -0.04941
AFIX 43
H14 2 0.256397 -0.008021 0.122158 11.00000 -1.20000
AFIX 0
C15 1 0.468500 -0.055552 0.086307 11.00000 0.08738 0.04133 =
0.10169 -0.00131 -0.00887 -0.03417
C16 1 0.471938 -0.143910 0.046749 11.00000 0.11712 0.05543 =
0.12220 -0.00081 -0.01763 -0.03596
AFIX 43
H16 2 0.387540 -0.161861 0.044065 11.00000 -1.20000
AFIX 0
C17 1 0.598367 -0.202919 0.012524 11.00000 0.13991 0.05047 =
0.12858 -0.02043 -0.01483 -0.04293
AFIX 43
H17 2 0.598969 -0.261444 -0.012897 11.00000 -1.20000
AFIX 0
C18 1 0.724531 -0.178430 0.014525 11.00000 0.09631 0.04355 =
0.10150 -0.01854 -0.01093 -0.00664
AFIX 43
H18 2 0.808664 -0.220314 -0.009602 11.00000 -1.20000
AFIX 0
C19 1 0.729124 -0.090860 0.052511 11.00000 0.07889 0.04298 =
0.07896 -0.00389 -0.00862 -0.00886
C20 1 0.857051 -0.062856 0.056109 11.00000 0.06188 0.06109 =
0.06945 -0.01234 0.00368 0.00477
AFIX 43
H20 2 0.941727 -0.101641 0.031553 11.00000 -1.20000
AFIX 0
C21 1 0.858664 0.019715 0.094794 11.00000 0.05023 0.05598 =
0.06228 -0.00757 0.00343 -0.00210
AFIX 43
H21 2 0.943835 0.037298 0.095400 11.00000 -1.20000
AFIX 0
C22 1 0.733739 0.079801 0.134288 11.00000 0.04660 0.03760 =
0.04537 0.00958 0.00030 -0.00580
C23 1 0.603164 0.054244 0.130738 11.00000 0.05009 0.04112 =
0.06445 0.00229 0.00010 -0.01400
C24 1 0.599309 -0.030497 0.088992 11.00000 0.07982 0.03504 =
0.07864 0.01030 -0.00896 -0.01240
C25 1 0.473175 0.396747 0.322585 11.00000 0.03241 0.08201 =
0.03229 0.00026 -0.00135 -0.01128
PART 1
AFIX 66
C26 1 0.785777 0.179942 0.425264 21.00000 0.04245 0.04363 =
0.03946 0.01475 -0.00560 -0.01792
C27 1 0.932620 0.167821 0.432636 21.00000 0.04816 0.07183 =
0.08134 -0.00473 -0.01729 -0.03886
AFIX 43
H27 2 1.004212 0.139093 0.401112 21.00000 -1.20000
AFIX 65
C28 1 0.972461 0.198639 0.487126 21.00000 0.07087 0.08328 =
0.08643 0.01112 -0.04487 -0.03902
AFIX 43
H28 2 1.070709 0.190530 0.492058 21.00000 -1.20000
AFIX 65
C29 1 0.865459 0.241578 0.534243 21.00000 0.09900 0.09182 =
0.06744 0.01634 -0.03669 -0.06940
AFIX 43
H29 2 0.892116 0.262197 0.570700 21.00000 -1.20000
AFIX 65
C30 1 0.718615 0.253699 0.526872 21.00000 0.09900 0.12117 =
0.02438 0.01124 0.00387 -0.05341
AFIX 43
H30 2 0.647024 0.282428 0.558396 21.00000 -1.20000
AFIX 65
C31 1 0.678773 0.222881 0.472382 21.00000 0.05727 0.08891 =
0.03330 0.00425 -0.00050 -0.04265
AFIX 43
H31 2 0.580525 0.230991 0.467450 21.00000 -1.20000
AFIX 66
C38 1 0.875240 0.014577 0.324048 31.00000 0.01161 0.05809 =
0.03933 0.01733 0.00094 -0.01286
C39 1 0.861375 -0.093831 0.321226 31.00000 0.04407 0.08643 =
0.06121 -0.03559 0.00870 -0.03156
AFIX 43
H39 2 0.772032 -0.101269 0.334042 31.00000 -1.20000
AFIX 65
C40 1 0.981043 -0.191123 0.299251 31.00000 0.07402 0.07244 =
0.06116 -0.02939 -0.00004 -0.01658
AFIX 43
H40 2 0.971766 -0.263655 0.297363 31.00000 -1.20000
AFIX 65
C41 1 1.114577 -0.180007 0.280097 31.00000 0.03868 0.13541 =
0.04728 -0.00527 -0.00027 0.00726
AFIX 43
H41 2 1.194643 -0.245102 0.265394 31.00000 -1.20000
AFIX 65
C42 1 1.128445 -0.071600 0.282918 31.00000 0.01547 0.10200 =
0.09760 0.02416 0.00101 -0.00501
AFIX 43
H42 2 1.217788 -0.064163 0.270103 31.00000 -1.20000
AFIX 65
C43 1 1.008778 0.025693 0.304893 31.00000 0.01886 0.09013 =
0.07541 0.04193 -0.01430 -0.01433
AFIX 43
H43 2 1.018056 0.098225 0.306781 31.00000 -1.20000
AFIX 66
PART 2
C26' 1 0.782552 0.193246 0.426564 -21.00000 0.04245 0.04363 =
0.03946 0.01475 -0.00560 -0.01792
C27' 1 0.906351 0.115281 0.456860 -21.00000 0.04816 0.07183 =
0.08134 -0.00473 -0.01729 -0.03886
AFIX 43
H27' 2 0.972499 0.048246 0.437620 -21.00000 -1.20000
AFIX 65
C28' 1 0.931286 0.137508 0.515913 -21.00000 0.07087 0.08328 =
0.08643 0.01112 -0.04487 -0.03902
AFIX 43
H28' 2 1.014116 0.085344 0.536184 -21.00000 -1.20000
AFIX 65
C29' 1 0.832422 0.237699 0.544670 -21.00000 0.09900 0.09182 =
0.06744 0.01634 -0.03669 -0.06940
AFIX 43
H29' 2 0.849106 0.252570 0.584181 -21.00000 -1.20000
AFIX 65
C30' 1 0.708623 0.315665 0.514374 -21.00000 0.09900 0.12117 =
0.02438 0.01124 0.00387 -0.05341
AFIX 43
H30' 2 0.642476 0.382700 0.533615 -21.00000 -1.20000
AFIX 65
C31' 1 0.683686 0.293440 0.455321 -21.00000 0.05727 0.08891 =
0.03330 0.00425 -0.00050 -0.04265
AFIX 43
H31' 2 0.600856 0.345604 0.435051 -21.00000 -1.20000
AFIX 66
C38' 1 0.904689 0.046338 0.321674 -31.00000 0.01161 0.05809 =
0.03933 0.01733 0.00094 -0.01286
C39' 1 0.884298 -0.043805 0.292353 -31.00000 0.04407 0.08643 =
0.06121 -0.03559 0.00870 -0.03156
AFIX 43
H39' 2 0.788819 -0.044204 0.290387 -31.00000 -1.20000
AFIX 65
C40' 1 1.006613 -0.133352 0.265971 -31.00000 0.07402 0.07244 =
0.06116 -0.02939 -0.00004 -0.01658
AFIX 43
H40' 2 0.992970 -0.193664 0.246353 -31.00000 -1.20000
AFIX 65
C41' 1 1.149319 -0.132756 0.268909 -31.00000 0.03868 0.13541 =
0.04728 -0.00527 -0.00027 0.00726
AFIX 43
H41' 2 1.231156 -0.192670 0.251258 -31.00000 -1.20000
AFIX 65
C42' 1 1.169712 -0.042614 0.298230 -31.00000 0.01547 0.10200 =
0.09760 0.02416 0.00101 -0.00501
AFIX 43
H42' 2 1.265192 -0.042215 0.300196 -31.00000 -1.20000
AFIX 65
C43' 1 1.047398 0.046934 0.324612 -31.00000 0.01886 0.09013 =
0.07541 0.04193 -0.01430 -0.01433
AFIX 43
H43' 2 1.061042 0.107246 0.344230 -31.00000 -1.20000
AFIX 0
PART 0
C32 1 0.590190 0.094672 0.376872 11.00000 0.04309 0.04785 =
0.03349 -0.00466 0.00043 -0.01238
C33 1 0.445729 0.147605 0.362608 11.00000 0.03699 0.08477 =
0.09800 0.04228 0.00202 -0.01864
AFIX 43
H33 2 0.414764 0.216227 0.337851 11.00000 -1.20000
AFIX 0
C34 1 0.341724 0.099782 0.384894 11.00000 0.04877 0.09668 =
0.12311 0.03729 0.01162 -0.02821
AFIX 43
H34 2 0.241515 0.139143 0.375922 11.00000 -1.20000
AFIX 0
C35 1 0.382586 -0.000608 0.418606 11.00000 0.09232 0.06679 =
0.05038 -0.00088 0.01326 -0.04721
AFIX 43
H35 2 0.312495 -0.032345 0.432031 11.00000 -1.20000
AFIX 0
C36 1 0.527253 -0.055483 0.432956 11.00000 0.12862 0.05257 =
0.07539 0.01730 -0.03949 -0.05794
AFIX 43
H36 2 0.556914 -0.125630 0.456501 11.00000 -1.20000
AFIX 0
C37 1 0.632670 -0.008636 0.413037 11.00000 0.07382 0.04353 =
0.07722 -0.00237 -0.03283 -0.02400
AFIX 43
H37 2 0.731711 -0.046562 0.423959 11.00000 -1.20000
AFIX 0
C44 1 0.391189 0.547066 0.181728 11.00000 0.02947 0.03824 =
0.03464 -0.00361 -0.00895 -0.00694
C45 1 0.343284 0.654076 0.148509 11.00000 0.04273 0.05000 =
0.04884 0.00150 -0.01646 -0.01258
AFIX 43
H45 2 0.409615 0.691248 0.138525 11.00000 -1.20000
AFIX 0
C46 1 0.196873 0.705581 0.130208 11.00000 0.05153 0.05629 =
0.05327 0.00350 -0.02119 -0.00170
AFIX 43
H46 2 0.165868 0.776696 0.107476 11.00000 -1.20000
AFIX 0
C47 1 0.097756 0.652832 0.145258 11.00000 0.03639 0.08200 =
0.04620 -0.00150 -0.01653 -0.01025
AFIX 43
H47 2 -0.000163 0.687575 0.132576 11.00000 -1.20000
AFIX 0
C48 1 0.142526 0.549786 0.178705 11.00000 0.04094 0.10542 =
0.07415 0.01515 -0.02261 -0.03575
AFIX 43
H48 2 0.074765 0.514270 0.189427 11.00000 -1.20000
AFIX 0
C49 1 0.290120 0.496430 0.197229 11.00000 0.04682 0.05848 =
0.06130 0.02010 -0.02532 -0.01806
AFIX 43
H49 2 0.319687 0.425762 0.220333 11.00000 -1.20000
AFIX 0
C50 1 0.687816 0.446922 0.131705 11.00000 0.04443 0.04099 =
0.02476 -0.00057 -0.00221 -0.01001
C51 1 0.833639 0.439185 0.125601 11.00000 0.04755 0.05762 =
0.04013 0.00316 -0.00022 -0.01725
AFIX 43
H51 2 0.879513 0.451477 0.159235 11.00000 -1.20000
AFIX 0
C52 1 0.913057 0.413250 0.069831 11.00000 0.05721 0.09251 =
0.04929 -0.00081 0.01540 -0.02174
AFIX 43
H52 2 1.010089 0.411310 0.065628 11.00000 -1.20000
AFIX 0
C53 1 0.846549 0.390436 0.020820 11.00000 0.08762 0.11654 =
0.04222 -0.01295 0.01721 -0.02216
AFIX 43
H53 2 0.899322 0.371630 -0.016521 11.00000 -1.20000
AFIX 0
C54 1 0.702840 0.395452 0.027096 11.00000 0.08149 0.12350 =
0.04382 -0.03366 -0.00078 -0.01674
AFIX 43
H54 2 0.658807 0.379201 -0.006011 11.00000 -1.20000
AFIX 0
C55 1 0.622759 0.424291 0.081878 11.00000 0.04837 0.07406 =
0.04713 -0.01509 -0.00563 -0.00936
AFIX 43
H55 2 0.524648 0.428575 0.085407 11.00000 -1.20000
AFIX 0
C56 1 0.605904 0.614888 0.228923 11.00000 0.03671 0.04166 =
0.04698 -0.00363 -0.01443 -0.00812
C57 1 0.532528 0.659180 0.284436 11.00000 0.05853 0.08672 =
0.06878 -0.03870 -0.00121 -0.02807
AFIX 43
H57 2 0.484498 0.617083 0.307487 11.00000 -1.20000
AFIX 0
C58 1 0.529740 0.762151 0.305478 11.00000 0.07953 0.10733 =
0.11670 -0.07631 0.00860 -0.04016
AFIX 43
H58 2 0.482614 0.788385 0.343139 11.00000 -1.20000
AFIX 0
C59 1 0.594469 0.826450 0.272359 11.00000 0.08070 0.08308 =
0.13366 -0.05849 -0.01905 -0.02825
AFIX 43
H59 2 0.587853 0.898859 0.286083 11.00000 -1.20000
AFIX 0
C60 1 0.671119 0.784736 0.217714 11.00000 0.08255 0.07952 =
0.10330 0.00504 -0.03456 -0.04915
AFIX 43
H60 2 0.719863 0.827699 0.195876 11.00000 -1.20000
AFIX 0
C61 1 0.676099 0.679166 0.195051 11.00000 0.06937 0.04847 =
0.06525 -0.00403 -0.02106 -0.01739
AFIX 43
H61 2 0.725649 0.652338 0.157858 11.00000 -1.20000
AFIX 0
HKLF 4
REM sd1 in P-1
REM wR2 = 0.2278, GooF = S = 1.131, Restrained GooF = 1.144 for all data
REM R1 = 0.0958 for 7993 Fo > 4sig(Fo) and 0.1249 for all 10573 data
REM 612 parameters refined using 24 restraints
END
WGHT 0.0474 17.5307
REM Highest difference peak 1.131, deepest hole -1.992, 1-sigma level 0.115
Q1 1 0.6960 0.3164 0.2389 11.00000 0.05 1.13
Q2 1 0.1742 0.0462 0.1584 11.00000 0.05 0.94
Q3 1 0.6054 0.3359 0.3180 11.00000 0.05 0.88
Q4 1 0.3496 0.3708 0.2804 11.00000 0.05 0.86
Q5 1 1.2199 0.3497 0.2837 11.00000 0.05 0.79
Q6 1 0.9643 0.2860 0.2821 11.00000 0.05 0.69
Q7 1 1.1534 0.2359 0.2402 11.00000 0.05 0.68
Q8 1 0.6753 0.5418 0.4661 11.00000 0.05 0.67
Q9 1 0.6762 0.5680 0.4019 11.00000 0.05 0.66
Q10 1 0.9578 0.0811 0.1478 11.00000 0.05 0.66
Q11 1 0.7022 0.6415 0.4430 11.00000 0.05 0.63
Q12 1 0.4658 0.0179 0.1596 11.00000 0.05 0.60
Q13 1 0.6819 0.2164 0.4555 11.00000 0.05 0.60
Q14 1 0.5331 0.3156 0.2800 11.00000 0.05 0.60
Q15 1 0.7331 0.3846 0.3109 11.00000 0.05 0.55
Q16 1 0.9633 0.2051 0.4716 11.00000 0.05 0.55
Q17 1 0.5596 0.4689 0.2531 11.00000 0.05 0.54
Q18 1 0.9978 0.1137 0.1817 11.00000 0.05 0.52
Q19 1 1.1559 0.3984 0.3193 11.00000 0.05 0.52
Q20 1 0.6672 0.4771 0.4161 11.00000 0.05 0.50
;
_shelx_res_checksum 95020
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_3b
_database_code_depnum_ccdc_archive 'CCDC 1908529'
loop_
_audit_author_name
_audit_author_address
'Kausikisankar Pramanik'
;Jadavpur University
India
;
_audit_update_record
;
2019-11-30 deposited with the CCDC. 2019-12-13 downloaded from the CCDC.
;
_audit_creation_date 2019-11-13
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r5830)
;
_shelx_SHELXL_version_number 2018/3
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C59 H43 N3 O P2 Ru S, 1[CH2Cl2]'
_chemical_formula_sum 'C60 H45 Cl2 N3 O P2 Ru S'
_chemical_formula_weight 1089.96
_chemical_melting_point ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 61
_space_group_name_H-M_alt 'P b c a'
_space_group_name_Hall '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
_cell_length_a 11.2036(9)
_cell_length_b 23.8440(19)
_cell_length_c 37.483(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 10013.2(14)
_cell_formula_units_Z 8
_cell_measurement_reflns_used 1520
_cell_measurement_temperature 273(2)
_cell_measurement_theta_max 27.118
_cell_measurement_theta_min 1.708
_shelx_estimated_absorpt_T_max ?
_shelx_estimated_absorpt_T_min ?
_exptl_absorpt_coefficient_mu 0.572
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_type ?
_exptl_absorpt_process_details ?
_exptl_absorpt_special_details ?
_exptl_crystal_colour violet
_exptl_crystal_colour_primary violet
_exptl_crystal_density_diffrn 1.446
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description prism
_exptl_crystal_F_000 4464
_exptl_crystal_size_max 0.04
_exptl_crystal_size_mid 0.03
_exptl_crystal_size_min 0.02
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.1219
_diffrn_reflns_av_unetI/netI 0.0520
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 28
_diffrn_reflns_limit_k_min -28
_diffrn_reflns_limit_l_max 44
_diffrn_reflns_limit_l_min -44
_diffrn_reflns_number 118913
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full 24.998
_diffrn_reflns_theta_max 24.998
_diffrn_reflns_theta_min 1.708
_diffrn_ambient_temperature 273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type 'CCD area-detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source ?
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 5583
_reflns_number_total 8814
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
Structure factors included contributions from the .fab file.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection 'Bruker AXS SMART APEX II'
_computing_data_reduction 'SAINT v8.34A (Bruker, 2013)'
_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 'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max 0.621
_refine_diff_density_min -0.582
_refine_diff_density_rms 0.074
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.117
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 659
_refine_ls_number_reflns 8814
_refine_ls_number_restraints 117
_refine_ls_R_factor_all 0.0938
_refine_ls_R_factor_gt 0.0447
_refine_ls_restrained_S_all 1.112
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+14.9820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0978
_refine_ls_wR_factor_ref 0.1318
_refine_special_details ?
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups
2. Restrained distances
C42-C43 \\sim C42A-C43A
with sigma of 0.02
C45-C47 \\sim C45A-C47A
with sigma of 0.04
C42-C47 \\sim C42A-C47A
with sigma of 0.02
C42-P2 \\sim C42A-P2
with sigma of 0.02
C47-P2 \\sim C47A-P2
with sigma of 0.04
C43-C44 \\sim C43A-C44A
with sigma of 0.02
C44-C45 \\sim C44A-C45A
with sigma of 0.02
C44-C46 \\sim C44A-C46A
with sigma of 0.04
C45-C46 \\sim C45A-C46A
with sigma of 0.02
C46-C47 \\sim C46A-C47A
with sigma of 0.02
C42-C44 \\sim C42A-C44A
with sigma of 0.04
C42-C46 \\sim C42A-C46A
with sigma of 0.04
C43-C45 \\sim C43A-C45A
with sigma of 0.04
C43-C47 \\sim C43A-C47A
with sigma of 0.04
C43-P2 \\sim C43A-P2
with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C45A \\sim C45: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.002 within 2A
C42 \\sim C42A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.002 within 2A
Uanis(C45) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
Uanis(C42) \\sim Ueq, Uanis(C42A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
C42, C43, C46, C44, C47, C45
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.001
C43A, C47A, C46A, H43A, C42A, C44A, H46A, H44A, H47A, C45A, H45A
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.001
5. Others
Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=
Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(C42A)=1-FVAR(1)
Sof(C42)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=
Sof(H46)=Sof(C47)=Sof(H47)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C12(H12),
C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), 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),
C46(H46), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53),
C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C43A(H43A), C44A(H44A),
C45A(H45A), C46A(H46A), C47A(H47A)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.1074(5) 0.5088(2) 0.31614(14) 0.0593(15) Uani 1 1 d . . . . .
H2 H 0.062249 0.535369 0.328292 0.071 Uiso 1 1 calc R U . . .
C3 C 0.0526(6) 0.4682(3) 0.29547(17) 0.0745(18) Uani 1 1 d . . . . .
H3 H -0.030090 0.468400 0.293228 0.089 Uiso 1 1 calc R U . . .
C4 C 0.1177(7) 0.4276(3) 0.27817(18) 0.085(2) Uani 1 1 d . . . . .
H4 H 0.078599 0.400289 0.264817 0.102 Uiso 1 1 calc R U . . .
C5 C 0.2394(7) 0.4269(3) 0.28047(18) 0.082(2) Uani 1 1 d . . . . .
H5 H 0.283577 0.399428 0.268866 0.099 Uiso 1 1 calc R U . . .
C6 C 0.2951(5) 0.4677(2) 0.30022(15) 0.0625(16) Uani 1 1 d . . . . .
C1 C 0.2314(5) 0.5092(2) 0.31841(12) 0.0467(12) Uani 1 1 d . . . . .
C7 C 0.4162(5) 0.5365(2) 0.33382(13) 0.0468(13) Uani 1 1 d . . . . .
C8 C 0.5477(4) 0.63881(19) 0.38321(12) 0.0411(12) Uani 1 1 d . . . . .
H8 H 0.625514 0.626979 0.378920 0.049 Uiso 1 1 calc R U . . .
C9 C 0.5343(4) 0.6881(2) 0.40527(12) 0.0392(11) Uani 1 1 d . . . . .
C10 C 0.7586(5) 0.7001(2) 0.40083(15) 0.0598(15) Uani 1 1 d . . . . .
H10 H 0.764606 0.670063 0.385080 0.072 Uiso 1 1 calc R U . . .
C11 C 0.8582(5) 0.7290(3) 0.40992(17) 0.0724(18) Uani 1 1 d . . . . .
H11 H 0.931250 0.718415 0.400222 0.087 Uiso 1 1 calc R U . . .
C12 C 0.8538(6) 0.7741(3) 0.43344(18) 0.081(2) Uani 1 1 d . . . . .
H12 H 0.923310 0.793575 0.439023 0.097 Uiso 1 1 calc R U . . .
C13 C 0.7492(5) 0.7897(3) 0.44813(17) 0.0745(18) Uani 1 1 d . . . . .
H13 H 0.746887 0.819611 0.464026 0.089 Uiso 1 1 calc R U . . .
C14 C 0.5354(5) 0.7759(2) 0.45470(14) 0.0591(15) Uani 1 1 d . . . . .
H14 H 0.535609 0.803668 0.472106 0.071 Uiso 1 1 calc R U . . .
C15 C 0.3218(5) 0.7688(2) 0.46300(14) 0.0578(15) Uani 1 1 d . . . . .
H15 H 0.326112 0.794961 0.481329 0.069 Uiso 1 1 calc R U . . .
C16 C 0.2163(5) 0.7473(2) 0.45344(12) 0.0513(13) Uani 1 1 d . . . . .
H16 H 0.147222 0.758237 0.465293 0.062 Uiso 1 1 calc R U . . .
C17 C 0.2097(4) 0.7079(2) 0.42532(12) 0.0417(11) Uani 1 1 d . . . . .
H17 H 0.134450 0.695763 0.418260 0.050 Uiso 1 1 calc R U . . .
C18 C 0.3065(4) 0.68629(18) 0.40778(12) 0.0367(11) Uani 1 1 d . . . . .
C19 C 0.4222(4) 0.70800(19) 0.41818(12) 0.0379(11) Uani 1 1 d . . . . .
C20 C 0.6440(4) 0.7149(2) 0.41507(13) 0.0450(12) Uani 1 1 d . . . . .
C21 C 0.6422(5) 0.7606(2) 0.43945(14) 0.0521(13) Uani 1 1 d . . . . .
C22 C 0.4267(5) 0.7515(2) 0.44514(12) 0.0456(12) Uani 1 1 d . . . . .
C23 C 0.1208(5) 0.62896(19) 0.36634(11) 0.0411(12) Uani 1 1 d . . . . .
C24 C 0.3056(4) 0.6502(2) 0.27689(12) 0.0431(12) Uani 1 1 d . . . . .
C25 C 0.3902(5) 0.6593(3) 0.25089(14) 0.0657(16) Uani 1 1 d . . . . .
H25 H 0.454418 0.682992 0.255281 0.079 Uiso 1 1 calc R U . . .
C26 C 0.3789(6) 0.6327(3) 0.21794(15) 0.086(2) Uani 1 1 d . . . . .
H26 H 0.436332 0.638578 0.200420 0.104 Uiso 1 1 calc R U . . .
C27 C 0.2842(7) 0.5980(3) 0.21110(17) 0.083(2) Uani 1 1 d . . . . .
H27 H 0.277131 0.580459 0.189041 0.100 Uiso 1 1 calc R U . . .
C28 C 0.2009(7) 0.5895(3) 0.23669(16) 0.0757(19) Uani 1 1 d . . . . .
H28 H 0.136650 0.565754 0.232221 0.091 Uiso 1 1 calc R U . . .
C29 C 0.2106(5) 0.6157(2) 0.26929(13) 0.0531(13) Uani 1 1 d . . . . .
H29 H 0.152002 0.609913 0.286465 0.064 Uiso 1 1 calc R U . . .
C30 C 0.4378(4) 0.7280(2) 0.32118(12) 0.0406(12) Uani 1 1 d . . . . .
C31 C 0.5494(4) 0.7037(2) 0.31547(12) 0.0489(13) Uani 1 1 d . . . . .
H31 H 0.554431 0.665648 0.310118 0.059 Uiso 1 1 calc R U . . .
C32 C 0.6527(5) 0.7352(3) 0.31765(14) 0.0595(15) Uani 1 1 d . . . . .
H32 H 0.726436 0.718447 0.313691 0.071 Uiso 1 1 calc R U . . .
C33 C 0.6462(6) 0.7910(3) 0.32563(16) 0.0713(18) Uani 1 1 d . . . . .
H33 H 0.715758 0.812056 0.327451 0.086 Uiso 1 1 calc R U . . .
C34 C 0.5373(6) 0.8160(3) 0.33099(17) 0.0741(18) Uani 1 1 d . . . . .
H34 H 0.533576 0.854081 0.336374 0.089 Uiso 1 1 calc R U . . .
C35 C 0.4334(5) 0.7852(2) 0.32843(14) 0.0555(14) Uani 1 1 d . . . . .
H35 H 0.360037 0.802726 0.331574 0.067 Uiso 1 1 calc R U . . .
C36 C 0.1850(4) 0.73650(19) 0.31406(12) 0.0413(12) Uani 1 1 d . . . . .
C37 C 0.1528(5) 0.7535(2) 0.27997(13) 0.0566(14) Uani 1 1 d . . . . .
H37 H 0.192247 0.738481 0.260331 0.068 Uiso 1 1 calc R U . . .
C38 C 0.0624(6) 0.7926(2) 0.27477(17) 0.0701(18) Uani 1 1 d . . . . .
H38 H 0.041018 0.803043 0.251744 0.084 Uiso 1 1 calc R U . . .
C39 C 0.0054(5) 0.8154(3) 0.30303(18) 0.0744(19) Uani 1 1 d . . . . .
H39 H -0.055551 0.841275 0.299545 0.089 Uiso 1 1 calc R U . . .
C40 C 0.0380(6) 0.8001(3) 0.33669(19) 0.090(2) Uani 1 1 d . . . . .
H40 H 0.000274 0.816348 0.356240 0.108 Uiso 1 1 calc R U . . .
C41 C 0.1268(6) 0.7607(3) 0.34197(15) 0.0718(19) Uani 1 1 d . . . . .
H41 H 0.147152 0.750481 0.365126 0.086 Uiso 1 1 calc R U . . .
C42 C 0.266(2) 0.4885(13) 0.413(3) 0.046(4) Uani 0.261(10) 1 d D U P A 1
C43 C 0.161(2) 0.4616(9) 0.4167(7) 0.062(7) Uani 0.261(10) 1 d D . P A 1
H43 H 0.096192 0.481243 0.426228 0.075 Uiso 0.261(10) 1 calc R U P A 1
C44 C 0.145(2) 0.4052(10) 0.4071(8) 0.065(9) Uani 0.261(10) 1 d D . P A 1
H44 H 0.071462 0.387962 0.410808 0.078 Uiso 0.261(10) 1 calc R U P A 1
C45 C 0.237(2) 0.3753(10) 0.3925(10) 0.059(5) Uani 0.261(10) 1 d D U P A 1
H45 H 0.227649 0.337632 0.386589 0.071 Uiso 0.261(10) 1 calc R U P A 1
C46 C 0.3393(19) 0.4017(8) 0.3869(7) 0.071(7) Uani 0.261(10) 1 d D . P A 1
H46 H 0.403367 0.381701 0.377583 0.086 Uiso 0.261(10) 1 calc R U P A 1
C47 C 0.3540(19) 0.4589(7) 0.3946(7) 0.067(7) Uani 0.261(10) 1 d D . P A 1
H47 H 0.423417 0.477127 0.387477 0.080 Uiso 0.261(10) 1 calc R U P A 1
C48 C 0.4097(4) 0.5723(2) 0.44991(12) 0.0415(12) Uani 1 1 d . . . . .
C49 C 0.5153(5) 0.5444(3) 0.44181(15) 0.0646(16) Uani 1 1 d . . . . .
H49 H 0.516925 0.518339 0.423343 0.078 Uiso 1 1 calc R U . . .
C50 C 0.6173(5) 0.5551(3) 0.46100(19) 0.081(2) Uani 1 1 d . . . . .
H50 H 0.687222 0.535981 0.455464 0.097 Uiso 1 1 calc R U . . .
C51 C 0.6175(6) 0.5929(3) 0.48769(18) 0.088(2) Uani 1 1 d . . . . .
H51 H 0.686395 0.598721 0.501055 0.105 Uiso 1 1 calc R U . . .
C52 C 0.5169(6) 0.6227(3) 0.49508(16) 0.0747(19) Uani 1 1 d . . . . .
H52 H 0.517795 0.649893 0.512853 0.090 Uiso 1 1 calc R U . . .
C53 C 0.4133(5) 0.6125(2) 0.47617(14) 0.0568(14) Uani 1 1 d . . . . .
H53 H 0.345005 0.633083 0.481295 0.068 Uiso 1 1 calc R U . . .
C54 C 0.1558(4) 0.57314(19) 0.45619(12) 0.0411(11) Uani 1 1 d . . . . .
C55 C 0.0468(5) 0.5953(2) 0.44762(14) 0.0564(14) Uani 1 1 d . . . . .
H55 H 0.033212 0.607653 0.424433 0.068 Uiso 1 1 calc R U . . .
C56 C -0.0441(5) 0.5999(3) 0.47269(16) 0.0651(16) Uani 1 1 d . . . . .
H56 H -0.117232 0.615287 0.466193 0.078 Uiso 1 1 calc R U . . .
C57 C -0.0265(5) 0.5818(2) 0.50668(16) 0.0661(17) Uani 1 1 d . . . . .
H57 H -0.086899 0.585226 0.523550 0.079 Uiso 1 1 calc R U . . .
C58 C 0.0811(5) 0.5586(2) 0.51588(15) 0.0637(16) Uani 1 1 d . . . . .
H58 H 0.093570 0.546066 0.539072 0.076 Uiso 1 1 calc R U . . .
C59 C 0.1716(5) 0.5538(2) 0.49080(13) 0.0547(14) Uani 1 1 d . . . . .
H59 H 0.243723 0.537447 0.497255 0.066 Uiso 1 1 calc R U . . .
N1 N 0.3010(3) 0.54824(16) 0.33689(10) 0.0418(10) Uani 1 1 d . . . . .
N2 N 0.5067(4) 0.56417(17) 0.34840(11) 0.0492(11) Uani 1 1 d . . . . .
N3 N 0.4638(3) 0.60927(15) 0.36872(9) 0.0371(9) Uani 1 1 d . . . . .
O1 O 0.0179(3) 0.63379(17) 0.36095(9) 0.0620(11) Uani 1 1 d . . . . .
P1 P 0.30381(11) 0.68476(5) 0.32061(3) 0.0372(3) Uani 1 1 d . . . . .
P2 P 0.27498(11) 0.56357(5) 0.42286(3) 0.0371(3) Uani 1 1 d D . . . .
Ru1 Ru 0.28213(3) 0.62167(2) 0.37022(2) 0.03430(12) Uani 1 1 d . . . . .
S1 S 0.44817(15) 0.47801(7) 0.30716(5) 0.0800(5) Uani 1 1 d . . . . .
C43A C 0.1464(8) 0.4738(3) 0.3998(3) 0.060(2) Uani 0.739(10) 1 d D . P A 2
H43A H 0.092022 0.501758 0.393862 0.072 Uiso 0.739(10) 1 calc R U P A 2
C44A C 0.1163(9) 0.4183(4) 0.3932(3) 0.074(3) Uani 0.739(10) 1 d D . P A 2
H44A H 0.042231 0.409328 0.383528 0.089 Uiso 0.739(10) 1 calc R U P A 2
C45A C 0.1964(11) 0.3770(4) 0.4011(3) 0.070(3) Uani 0.739(10) 1 d D U P A 2
H45A H 0.178667 0.339870 0.395576 0.084 Uiso 0.739(10) 1 calc R U P A 2
C46A C 0.2999(9) 0.3896(3) 0.4166(3) 0.082(3) Uani 0.739(10) 1 d D . P A 2
H46A H 0.352633 0.361052 0.422743 0.099 Uiso 0.739(10) 1 calc R U P A 2
C47A C 0.3305(8) 0.4459(3) 0.4240(2) 0.066(3) Uani 0.739(10) 1 d D . P A 2
H47A H 0.402506 0.454244 0.435104 0.079 Uiso 0.739(10) 1 calc R U P A 2
C42A C 0.2526(10) 0.4887(5) 0.4145(10) 0.044(2) Uani 0.739(10) 1 d D U P A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C2 0.060(4) 0.058(4) 0.060(4) -0.002(3) -0.003(3) -0.011(3)
C3 0.073(4) 0.069(5) 0.082(5) -0.004(4) -0.014(4) -0.015(4)
C4 0.099(6) 0.063(5) 0.092(5) -0.018(4) -0.029(4) -0.022(4)
C5 0.097(5) 0.055(4) 0.095(5) -0.033(4) -0.024(4) 0.008(4)
C6 0.075(4) 0.046(3) 0.066(4) -0.017(3) -0.014(3) 0.004(3)
C1 0.063(3) 0.035(3) 0.041(3) 0.000(2) -0.003(3) 0.000(3)
C7 0.055(3) 0.038(3) 0.048(3) -0.010(2) 0.001(3) 0.008(3)
C8 0.035(3) 0.043(3) 0.046(3) 0.004(2) 0.000(2) 0.002(2)
C9 0.037(3) 0.044(3) 0.036(3) -0.001(2) -0.003(2) 0.000(2)
C10 0.051(3) 0.062(4) 0.066(4) -0.002(3) -0.003(3) 0.000(3)
C11 0.047(3) 0.083(5) 0.087(5) -0.011(4) -0.005(3) 0.000(3)
C12 0.051(4) 0.090(5) 0.102(5) -0.017(4) -0.017(4) -0.016(4)
C13 0.064(4) 0.077(5) 0.082(5) -0.023(4) -0.013(3) -0.014(3)
C14 0.066(4) 0.056(4) 0.056(3) -0.019(3) -0.008(3) -0.002(3)
C15 0.067(4) 0.057(4) 0.049(3) -0.020(3) 0.002(3) 0.004(3)
C16 0.054(3) 0.055(3) 0.045(3) -0.010(3) 0.012(3) 0.011(3)
C17 0.038(3) 0.046(3) 0.041(3) -0.002(2) -0.002(2) 0.003(2)
C18 0.034(3) 0.032(3) 0.044(3) 0.002(2) -0.005(2) 0.003(2)
C19 0.042(3) 0.035(3) 0.037(3) 0.001(2) 0.002(2) 0.005(2)
C20 0.042(3) 0.049(3) 0.043(3) 0.005(2) -0.005(2) 0.001(2)
C21 0.055(3) 0.047(3) 0.054(3) -0.004(3) -0.010(3) -0.005(3)
C22 0.056(3) 0.043(3) 0.038(3) -0.007(2) -0.001(2) 0.003(3)
C23 0.054(3) 0.039(3) 0.030(2) -0.009(2) 0.008(2) -0.004(2)
C24 0.051(3) 0.042(3) 0.037(3) 0.002(2) -0.001(2) 0.009(2)
C25 0.058(4) 0.097(5) 0.042(3) -0.010(3) 0.005(3) 0.000(3)
C26 0.068(4) 0.148(7) 0.042(3) -0.017(4) 0.010(3) 0.026(5)
C27 0.102(6) 0.098(5) 0.050(4) -0.033(4) -0.016(4) 0.032(5)
C28 0.107(6) 0.060(4) 0.060(4) -0.014(3) -0.029(4) 0.000(4)
C29 0.060(3) 0.054(3) 0.045(3) 0.000(3) -0.005(3) -0.005(3)
C30 0.043(3) 0.046(3) 0.033(3) 0.001(2) 0.005(2) -0.002(2)
C31 0.047(3) 0.057(3) 0.043(3) -0.001(3) 0.002(2) -0.005(3)
C32 0.047(3) 0.078(5) 0.054(3) 0.001(3) 0.003(3) -0.001(3)
C33 0.062(4) 0.075(5) 0.077(4) -0.001(4) -0.002(3) -0.022(4)
C34 0.075(5) 0.056(4) 0.092(5) -0.012(3) -0.001(4) -0.019(4)
C35 0.051(3) 0.051(4) 0.065(4) -0.007(3) 0.000(3) -0.002(3)
C36 0.043(3) 0.037(3) 0.044(3) 0.003(2) 0.001(2) 0.000(2)
C37 0.071(4) 0.054(3) 0.045(3) -0.006(3) -0.010(3) 0.011(3)
C38 0.078(4) 0.060(4) 0.072(4) 0.007(3) -0.024(4) 0.016(3)
C39 0.064(4) 0.067(4) 0.093(5) 0.020(4) 0.004(4) 0.026(3)
C40 0.102(5) 0.083(5) 0.085(5) 0.019(4) 0.036(4) 0.055(4)
C41 0.092(5) 0.075(4) 0.049(3) 0.010(3) 0.023(3) 0.037(4)
C42 0.054(7) 0.042(6) 0.043(7) 0.005(6) -0.003(7) -0.003(5)
C43 0.084(12) 0.048(9) 0.055(17) -0.011(11) 0.008(11) -0.007(9)
C44 0.071(11) 0.056(11) 0.07(2) -0.017(15) 0.006(12) -0.017(8)
C45 0.085(8) 0.043(6) 0.051(9) -0.007(6) 0.000(7) -0.006(6)
C46 0.079(12) 0.048(9) 0.087(19) -0.001(11) 0.017(11) 0.005(9)
C47 0.084(11) 0.045(9) 0.072(18) -0.002(11) 0.011(11) -0.007(7)
C48 0.042(3) 0.043(3) 0.040(3) 0.007(2) -0.002(2) 0.003(2)
C49 0.053(3) 0.079(4) 0.062(4) -0.007(3) -0.004(3) 0.013(3)
C50 0.044(4) 0.106(6) 0.092(5) 0.011(4) -0.015(3) 0.011(4)
C51 0.052(4) 0.136(7) 0.075(5) 0.005(5) -0.019(4) -0.010(4)
C52 0.063(4) 0.098(5) 0.063(4) -0.013(4) -0.012(3) -0.016(4)
C53 0.047(3) 0.065(4) 0.058(3) -0.002(3) -0.007(3) -0.003(3)
C54 0.042(3) 0.037(3) 0.044(3) 0.003(2) 0.001(2) -0.001(2)
C55 0.047(3) 0.069(4) 0.053(3) 0.014(3) 0.006(3) 0.004(3)
C56 0.045(3) 0.074(4) 0.076(4) 0.009(3) 0.015(3) 0.005(3)
C57 0.057(4) 0.070(4) 0.070(4) -0.003(3) 0.021(3) -0.008(3)
C58 0.067(4) 0.077(4) 0.047(3) 0.003(3) 0.008(3) -0.013(3)
C59 0.053(3) 0.064(4) 0.047(3) 0.005(3) 0.003(3) 0.002(3)
N1 0.047(3) 0.037(2) 0.041(2) -0.0086(19) 0.0034(19) 0.0009(19)
N2 0.045(2) 0.051(3) 0.051(3) -0.012(2) -0.001(2) 0.010(2)
N3 0.037(2) 0.040(2) 0.035(2) -0.0024(18) 0.0030(18) 0.0064(18)
O1 0.041(2) 0.090(3) 0.055(2) -0.003(2) -0.0073(18) 0.005(2)
P1 0.0417(7) 0.0375(7) 0.0326(6) 0.0003(5) 0.0015(5) 0.0034(6)
P2 0.0376(6) 0.0389(7) 0.0347(6) 0.0022(5) 0.0003(6) 0.0016(6)
Ru1 0.0351(2) 0.0355(2) 0.0323(2) -0.00130(17) -0.00010(17) 0.00215(18)
S1 0.0718(11) 0.0709(11) 0.0973(13) -0.0446(10) -0.0111(9) 0.0196(9)
C43A 0.075(5) 0.045(4) 0.059(6) 0.006(4) -0.015(4) -0.004(4)
C44A 0.090(6) 0.067(6) 0.065(7) 0.005(5) -0.019(5) -0.024(4)
C45A 0.105(7) 0.041(4) 0.063(8) -0.002(4) -0.003(6) -0.006(4)
C46A 0.107(7) 0.047(4) 0.092(8) 0.006(5) -0.006(6) 0.017(5)
C47A 0.074(5) 0.047(4) 0.075(7) 0.003(4) -0.011(4) 0.006(4)
C42A 0.053(4) 0.041(3) 0.039(5) 0.003(3) 0.002(5) -0.001(3)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C2 H2 0.9300 . ?
C2 C3 1.384(7) . ?
C2 C1 1.392(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.366(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.371(7) . ?
C6 C1 1.398(7) . ?
C6 S1 1.752(6) . ?
C1 N1 1.397(6) . ?
C7 N1 1.327(6) . ?
C7 N2 1.327(6) . ?
C7 S1 1.752(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.445(6) . ?
C8 N3 1.294(6) . ?
C9 C19 1.427(6) . ?
C9 C20 1.434(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.356(7) . ?
C10 C20 1.435(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.347(8) . ?
C13 H13 0.9300 . ?
C13 C21 1.423(7) . ?
C14 H14 0.9300 . ?
C14 C21 1.376(7) . ?
C14 C22 1.396(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.337(7) . ?
C15 C22 1.414(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.414(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.368(6) . ?
C18 C19 1.450(6) . ?
C18 Ru1 2.105(4) . ?
C19 C22 1.449(6) . ?
C20 C21 1.421(7) . ?
C23 O1 1.176(6) . ?
C23 Ru1 1.822(5) . ?
C24 C25 1.377(7) . ?
C24 C29 1.374(7) . ?
C24 P1 1.835(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.394(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.370(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.354(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.377(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.395(6) . ?
C30 C35 1.390(7) . ?
C30 P1 1.822(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.365(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.373(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.381(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.388(6) . ?
C36 C41 1.361(7) . ?
C36 P1 1.831(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.390(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.351(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.363(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.383(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.36(2) . ?
C42 C47 1.39(3) . ?
C42 P2 1.833(14) . ?
C43 H43 0.9300 . ?
C43 C44 1.404(17) . ?
C44 H44 0.9300 . ?
C44 C45 1.367(19) . ?
C45 H45 0.9300 . ?
C45 C46 1.326(19) . ?
C46 H46 0.9300 . ?
C46 C47 1.404(17) . ?
C47 H47 0.9300 . ?
C48 C49 1.391(7) . ?
C48 C53 1.375(7) . ?
C48 P2 1.830(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.374(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.347(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.361(9) . ?
C52 H52 0.9300 . ?
C52 C53 1.381(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.369(7) . ?
C54 C59 1.388(6) . ?
C54 P2 1.843(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.390(7) . ?
C56 H56 0.9300 . ?
C56 C57 1.359(8) . ?
C57 H57 0.9300 . ?
C57 C58 1.371(8) . ?
C58 H58 0.9300 . ?
C58 C59 1.387(7) . ?
C59 H59 0.9300 . ?
N1 Ru1 2.161(4) . ?
N2 N3 1.403(5) . ?
N3 Ru1 2.057(4) . ?
P1 Ru1 2.4043(12) . ?
P2 Ru1 2.4120(12) . ?
P2 C42A 1.829(7) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.388(10) . ?
C43A C42A 1.36(2) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.365(12) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.333(13) . ?
C46A H46A 0.9300 . ?
C46A C47A 1.411(10) . ?
C47A H47A 0.9300 . ?
C47A C42A 1.39(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
C3 C2 H2 120.6 . . ?
C3 C2 C1 118.8(6) . . ?
C1 C2 H2 120.6 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(6) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.7(6) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C1 122.2(6) . . ?
C5 C6 S1 128.7(5) . . ?
C1 C6 S1 109.1(4) . . ?
C2 C1 C6 118.3(5) . . ?
C2 C1 N1 126.2(5) . . ?
N1 C1 C6 115.4(5) . . ?
N1 C7 N2 127.0(4) . . ?
N1 C7 S1 114.6(4) . . ?
N2 C7 S1 118.4(4) . . ?
C9 C8 H8 116.3 . . ?
N3 C8 H8 116.3 . . ?
N3 C8 C9 127.4(4) . . ?
C19 C9 C8 123.8(4) . . ?
C19 C9 C20 121.3(4) . . ?
C20 C9 C8 114.9(4) . . ?
C11 C10 H10 119.4 . . ?
C11 C10 C20 121.2(5) . . ?
C20 C10 H10 119.4 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(6) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(6) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C21 120.3(6) . . ?
C21 C13 H13 119.8 . . ?
C21 C14 H14 118.6 . . ?
C21 C14 C22 122.8(5) . . ?
C22 C14 H14 118.6 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C22 119.8(5) . . ?
C22 C15 H15 120.1 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 117.7 . . ?
C18 C17 C16 124.5(5) . . ?
C18 C17 H17 117.7 . . ?
C17 C18 C19 116.4(4) . . ?
C17 C18 Ru1 119.6(3) . . ?
C19 C18 Ru1 123.9(3) . . ?
C9 C19 C18 125.2(4) . . ?
C9 C19 C22 116.4(4) . . ?
C22 C19 C18 118.3(4) . . ?
C9 C20 C10 124.2(5) . . ?
C21 C20 C9 119.6(4) . . ?
C21 C20 C10 116.2(5) . . ?
C14 C21 C13 120.5(5) . . ?
C14 C21 C20 118.9(5) . . ?
C20 C21 C13 120.6(5) . . ?
C14 C22 C15 118.8(5) . . ?
C14 C22 C19 120.5(5) . . ?
C15 C22 C19 120.7(5) . . ?
O1 C23 Ru1 174.7(4) . . ?
C25 C24 P1 124.7(4) . . ?
C29 C24 C25 118.7(5) . . ?
C29 C24 P1 116.5(4) . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.5(6) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.7(6) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.5(6) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(6) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 C28 121.2(5) . . ?
C24 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C31 C30 P1 120.1(4) . . ?
C35 C30 C31 118.0(5) . . ?
C35 C30 P1 121.9(4) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.9(5) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.9(6) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(6) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(6) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.4(5) . . ?
C34 C35 H35 119.8 . . ?
C37 C36 P1 120.6(4) . . ?
C41 C36 C37 117.3(5) . . ?
C41 C36 P1 122.1(4) . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 120.9(5) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.3(6) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.5(6) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.4(6) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 121.5(5) . . ?
C36 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C43 C42 P2 118.9(15) . . ?
C47 C42 C43 115.7(18) . . ?
C47 C42 P2 124(3) . . ?
C42 C43 H43 118.9 . . ?
C42 C43 C44 122.2(18) . . ?
C44 C43 H43 118.9 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.6(18) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 121.1 . . ?
C46 C45 C44 117.9(18) . . ?
C46 C45 H45 121.1 . . ?
C45 C46 H46 119.0 . . ?
C45 C46 C47 122.1(18) . . ?
C47 C46 H46 119.0 . . ?
C42 C47 C46 120.8(17) . . ?
C42 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C49 C48 P2 121.8(4) . . ?
C53 C48 C49 117.7(5) . . ?
C53 C48 P2 120.0(4) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.3(6) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 121.0(6) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.9(6) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(6) . . ?
C53 C52 H52 120.0 . . ?
C48 C53 C52 121.0(6) . . ?
C48 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C55 C54 C59 117.5(5) . . ?
C55 C54 P2 122.4(4) . . ?
C59 C54 P2 120.0(4) . . ?
C54 C55 H55 119.2 . . ?
C54 C55 C56 121.7(5) . . ?
C56 C55 H55 119.2 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.1(6) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 120.3 . . ?
C56 C57 C58 119.5(5) . . ?
C58 C57 H57 120.3 . . ?
C57 C58 H58 119.8 . . ?
C57 C58 C59 120.3(5) . . ?
C59 C58 H58 119.8 . . ?
C54 C59 H59 119.6 . . ?
C58 C59 C54 120.9(5) . . ?
C58 C59 H59 119.6 . . ?
C1 N1 Ru1 140.5(3) . . ?
C7 N1 C1 111.0(4) . . ?
C7 N1 Ru1 108.5(3) . . ?
C7 N2 N3 110.1(4) . . ?
C8 N3 N2 113.3(4) . . ?
C8 N3 Ru1 129.0(3) . . ?
N2 N3 Ru1 117.6(3) . . ?
C24 P1 Ru1 114.23(16) . . ?
C30 P1 C24 104.9(2) . . ?
C30 P1 C36 102.7(2) . . ?
C30 P1 Ru1 115.38(15) . . ?
C36 P1 C24 101.0(2) . . ?
C36 P1 Ru1 116.86(15) . . ?
C42 P2 C54 103(2) . . ?
C42 P2 Ru1 113(4) . . ?
C48 P2 C42 106(2) . . ?
C48 P2 C54 102.0(2) . . ?
C48 P2 Ru1 111.15(15) . . ?
C48 P2 C42A 108.5(9) . . ?
C54 P2 Ru1 120.49(16) . . ?
C42A P2 C54 97.9(7) . . ?
C42A P2 Ru1 115.2(12) . . ?
C18 Ru1 N1 165.25(16) . . ?
C18 Ru1 P1 92.64(12) . . ?
C18 Ru1 P2 82.97(12) . . ?
C23 Ru1 C18 96.44(18) . . ?
C23 Ru1 N1 97.35(17) . . ?
C23 Ru1 N3 173.26(16) . . ?
C23 Ru1 P1 88.79(15) . . ?
C23 Ru1 P2 95.00(15) . . ?
N1 Ru1 P1 92.86(11) . . ?
N1 Ru1 P2 90.63(11) . . ?
N3 Ru1 C18 89.72(16) . . ?
N3 Ru1 N1 76.78(15) . . ?
N3 Ru1 P1 88.21(10) . . ?
N3 Ru1 P2 88.44(10) . . ?
P1 Ru1 P2 174.49(5) . . ?
C6 S1 C7 89.8(3) . . ?
C44A C43A H43A 118.8 . . ?
C44A C43A C42A 122.3(10) . . ?
C42A C43A H43A 118.8 . . ?
C43A C44A H44A 120.3 . . ?
C45A C44A C43A 119.3(9) . . ?
C45A C44A H44A 120.3 . . ?
C44A C45A H45A 119.9 . . ?
C46A C45A C44A 120.3(8) . . ?
C46A C45A H45A 119.9 . . ?
C45A C46A H46A 119.6 . . ?
C45A C46A C47A 120.7(8) . . ?
C47A C46A H46A 119.6 . . ?
C46A C47A H47A 120.1 . . ?
C42A C47A C46A 119.8(9) . . ?
C42A C47A H47A 120.1 . . ?
C43A C42A P2 116.4(13) . . ?
C47A C42A P2 126.0(14) . . ?
C47A C42A C43A 117.4(7) . . ?
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
C2 C3 C4 C5 -1.2(11) . . . . ?
C2 C1 N1 C7 179.7(5) . . . . ?
C2 C1 N1 Ru1 1.5(8) . . . . ?
C3 C2 C1 C6 -1.3(8) . . . . ?
C3 C2 C1 N1 177.5(5) . . . . ?
C3 C4 C5 C6 -0.2(11) . . . . ?
C4 C5 C6 C1 0.9(10) . . . . ?
C4 C5 C6 S1 -178.7(5) . . . . ?
C5 C6 C1 C2 -0.1(9) . . . . ?
C5 C6 C1 N1 -179.0(5) . . . . ?
C5 C6 S1 C7 179.9(6) . . . . ?
C6 C1 N1 C7 -1.5(6) . . . . ?
C6 C1 N1 Ru1 -179.8(4) . . . . ?
C1 C2 C3 C4 2.0(9) . . . . ?
C1 C6 S1 C7 0.2(4) . . . . ?
C7 N2 N3 C8 -178.8(4) . . . . ?
C7 N2 N3 Ru1 -1.0(5) . . . . ?
C8 C9 C19 C18 -7.8(7) . . . . ?
C8 C9 C19 C22 169.0(4) . . . . ?
C8 C9 C20 C10 8.1(7) . . . . ?
C8 C9 C20 C21 -174.1(4) . . . . ?
C9 C8 N3 N2 179.3(4) . . . . ?
C9 C8 N3 Ru1 1.8(7) . . . . ?
C9 C19 C22 C14 6.5(7) . . . . ?
C9 C19 C22 C15 -171.6(5) . . . . ?
C9 C20 C21 C13 -176.7(5) . . . . ?
C9 C20 C21 C14 3.7(7) . . . . ?
C10 C11 C12 C13 0.8(11) . . . . ?
C10 C20 C21 C13 1.2(8) . . . . ?
C10 C20 C21 C14 -178.4(5) . . . . ?
C11 C10 C20 C9 176.7(5) . . . . ?
C11 C10 C20 C21 -1.1(8) . . . . ?
C11 C12 C13 C21 -0.7(10) . . . . ?
C12 C13 C21 C14 179.2(6) . . . . ?
C12 C13 C21 C20 -0.3(9) . . . . ?
C15 C16 C17 C18 4.4(8) . . . . ?
C16 C15 C22 C14 177.8(5) . . . . ?
C16 C15 C22 C19 -4.1(8) . . . . ?
C16 C17 C18 C19 -2.9(7) . . . . ?
C16 C17 C18 Ru1 173.6(4) . . . . ?
C17 C18 C19 C9 174.8(4) . . . . ?
C17 C18 C19 C22 -1.9(6) . . . . ?
C18 C19 C22 C14 -176.5(5) . . . . ?
C18 C19 C22 C15 5.4(7) . . . . ?
C19 C9 C20 C10 -174.7(5) . . . . ?
C19 C9 C20 C21 3.1(7) . . . . ?
C20 C9 C19 C18 175.3(4) . . . . ?
C20 C9 C19 C22 -8.0(7) . . . . ?
C20 C10 C11 C12 0.1(9) . . . . ?
C21 C14 C22 C15 178.2(5) . . . . ?
C21 C14 C22 C19 0.1(8) . . . . ?
C22 C14 C21 C13 175.1(5) . . . . ?
C22 C14 C21 C20 -5.3(8) . . . . ?
C22 C15 C16 C17 -0.7(8) . . . . ?
C24 C25 C26 C27 0.5(10) . . . . ?
C25 C24 C29 C28 1.5(8) . . . . ?
C25 C24 P1 C30 -2.7(5) . . . . ?
C25 C24 P1 C36 103.7(5) . . . . ?
C25 C24 P1 Ru1 -130.0(4) . . . . ?
C25 C26 C27 C28 -0.1(11) . . . . ?
C26 C27 C28 C29 0.4(10) . . . . ?
C27 C28 C29 C24 -1.1(9) . . . . ?
C29 C24 C25 C26 -1.2(8) . . . . ?
C29 C24 P1 C30 -178.4(4) . . . . ?
C29 C24 P1 C36 -72.0(4) . . . . ?
C29 C24 P1 Ru1 54.4(4) . . . . ?
C30 C31 C32 C33 0.3(8) . . . . ?
C31 C30 C35 C34 -2.1(8) . . . . ?
C31 C30 P1 C24 -56.5(4) . . . . ?
C31 C30 P1 C36 -161.6(4) . . . . ?
C31 C30 P1 Ru1 70.1(4) . . . . ?
C31 C32 C33 C34 -1.0(9) . . . . ?
C32 C33 C34 C35 0.1(10) . . . . ?
C33 C34 C35 C30 1.4(9) . . . . ?
C35 C30 C31 C32 1.2(7) . . . . ?
C35 C30 P1 C24 125.8(4) . . . . ?
C35 C30 P1 C36 20.6(5) . . . . ?
C35 C30 P1 Ru1 -107.6(4) . . . . ?
C36 C37 C38 C39 1.0(9) . . . . ?
C37 C36 C41 C40 0.8(9) . . . . ?
C37 C36 P1 C24 -21.6(5) . . . . ?
C37 C36 P1 C30 86.5(4) . . . . ?
C37 C36 P1 Ru1 -146.2(4) . . . . ?
C37 C38 C39 C40 0.6(10) . . . . ?
C38 C39 C40 C41 -1.4(11) . . . . ?
C39 C40 C41 C36 0.8(11) . . . . ?
C41 C36 C37 C38 -1.6(8) . . . . ?
C41 C36 P1 C24 159.8(5) . . . . ?
C41 C36 P1 C30 -92.1(5) . . . . ?
C41 C36 P1 Ru1 35.2(5) . . . . ?
C42 C43 C44 C45 -1(7) . . . . ?
C43 C42 C47 C46 -11(11) . . . . ?
C43 C42 P2 C48 134(7) . . . . ?
C43 C42 P2 C54 27(8) . . . . ?
C43 C42 P2 Ru1 -105(7) . . . . ?
C43 C44 C45 C46 -2(5) . . . . ?
C44 C45 C46 C47 -2(5) . . . . ?
C45 C46 C47 C42 8(7) . . . . ?
C47 C42 C43 C44 7(11) . . . . ?
C47 C42 P2 C48 -59(9) . . . . ?
C47 C42 P2 C54 -166(7) . . . . ?
C47 C42 P2 Ru1 63(8) . . . . ?
C48 C49 C50 C51 -0.5(10) . . . . ?
C48 P2 C42A C43A 169.7(18) . . . . ?
C48 P2 C42A C47A -6(3) . . . . ?
C49 C48 C53 C52 -3.2(8) . . . . ?
C49 C48 P2 C42 42(3) . . . . ?
C49 C48 P2 C54 149.2(4) . . . . ?
C49 C48 P2 Ru1 -81.1(5) . . . . ?
C49 C48 P2 C42A 46.5(10) . . . . ?
C49 C50 C51 C52 -2.5(11) . . . . ?
C50 C51 C52 C53 2.6(11) . . . . ?
C51 C52 C53 C48 0.3(9) . . . . ?
C53 C48 C49 C50 3.3(8) . . . . ?
C53 C48 P2 C42 -147(3) . . . . ?
C53 C48 P2 C54 -39.4(4) . . . . ?
C53 C48 P2 Ru1 90.3(4) . . . . ?
C53 C48 P2 C42A -142.1(10) . . . . ?
C54 C55 C56 C57 -0.3(9) . . . . ?
C54 P2 C42A C43A 64(2) . . . . ?
C54 P2 C42A C47A -111(2) . . . . ?
C55 C54 C59 C58 -2.0(8) . . . . ?
C55 C54 P2 C42 -101(3) . . . . ?
C55 C54 P2 C48 149.3(5) . . . . ?
C55 C54 P2 Ru1 25.7(5) . . . . ?
C55 C54 P2 C42A -99.7(12) . . . . ?
C55 C56 C57 C58 -0.7(9) . . . . ?
C56 C57 C58 C59 0.3(9) . . . . ?
C57 C58 C59 C54 1.1(9) . . . . ?
C59 C54 C55 C56 1.7(8) . . . . ?
C59 C54 P2 C42 74(3) . . . . ?
C59 C54 P2 C48 -35.5(4) . . . . ?
C59 C54 P2 Ru1 -159.1(3) . . . . ?
C59 C54 P2 C42A 75.4(11) . . . . ?
N1 C7 N2 N3 0.6(7) . . . . ?
N1 C7 S1 C6 -1.1(4) . . . . ?
N2 C7 N1 C1 -178.8(5) . . . . ?
N2 C7 N1 Ru1 0.0(7) . . . . ?
N2 C7 S1 C6 179.3(4) . . . . ?
N3 C8 C9 C19 8.1(8) . . . . ?
N3 C8 C9 C20 -174.8(4) . . . . ?
P1 C24 C25 C26 -176.7(5) . . . . ?
P1 C24 C29 C28 177.4(4) . . . . ?
P1 C30 C31 C32 -176.6(4) . . . . ?
P1 C30 C35 C34 175.7(4) . . . . ?
P1 C36 C37 C38 179.7(4) . . . . ?
P1 C36 C41 C40 179.4(5) . . . . ?
P2 C42 C43 C44 176(4) . . . . ?
P2 C42 C47 C46 -178(5) . . . . ?
P2 C48 C49 C50 175.0(5) . . . . ?
P2 C48 C53 C52 -175.0(4) . . . . ?
P2 C54 C55 C56 177.0(4) . . . . ?
P2 C54 C59 C58 -177.4(4) . . . . ?
Ru1 C18 C19 C9 -1.5(6) . . . . ?
Ru1 C18 C19 C22 -178.2(3) . . . . ?
Ru1 P2 C42A C43A -65(2) . . . . ?
Ru1 P2 C42A C47A 119(2) . . . . ?
S1 C6 C1 C2 179.5(4) . . . . ?
S1 C6 C1 N1 0.7(6) . . . . ?
S1 C7 N1 C1 1.7(5) . . . . ?
S1 C7 N1 Ru1 -179.5(2) . . . . ?
S1 C7 N2 N3 -179.9(3) . . . . ?
C43A C44A C45A C46A 3.5(17) . . . . ?
C44A C43A C42A P2 -177.8(12) . . . . ?
C44A C43A C42A C47A -2(3) . . . . ?
C44A C45A C46A C47A -2.4(17) . . . . ?
C45A C46A C47A C42A -1(2) . . . . ?
C46A C47A C42A P2 178.4(15) . . . . ?
C46A C47A C42A C43A 3(3) . . . . ?
C42A C43A C44A C45A -1(2) . . . . ?
_smtbx_masks_special_details
;
A solvent mask was calculated and 296 electrons were
found in a volume of 1272\%A^3 in 1 void per unit cell.
This is consistent with the presence of 1[CH2Cl2] per Formula
Unit which account for 336 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.251 -0.048 0.125 158.6 36.5 '1 DCM'
2 -0.251 0.048 0.875 158.6 35.8 '1 DCM'
3 0.249 0.048 0.625 158.6 35.9 '1 DCM'
4 0.249 0.452 0.125 158.6 36.6 '1 DCM'
5 0.251 0.548 0.625 158.6 35.9 '1 DCM'
6 -0.251 0.452 0.375 158.6 36.4 '1 DCM'
7 -0.249 0.548 0.875 158.6 35.8 '1 DCM'
8 -0.249 0.952 0.375 158.6 36.4 '1 DCM'
_smtbx_masks_void_probe_radius 1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_file
;
TITL KP_001_0m_a.res in Pbca
3b.res
created by SHELXL-2018/3 at 09:00:26 on 13-Nov-2019
CELL 0.71073 11.2036 23.844 37.4832 90 90 90
ZERR 8 0.0009 0.0019 0.0029 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C Cl H N O P Ru S
UNIT 480 16 360 24 8 16 8 8
SADI C42 C43 C42A C43A
SADI 0.04 C45 C47 C45A C47A
SADI C42 C47 C42A C47A
SADI C42 P2 C42A P2
SADI 0.04 C47 P2 C47A P2
SADI C43 C44 C43A C44A
SADI C44 C45 C44A C45A
SADI 0.04 C44 C46 C44A C46A
SADI C45 C46 C45A C46A
SADI C46 C47 C46A C47A
SADI 0.04 C42 C44 C42A C44A
SADI 0.04 C42 C46 C42A C46A
SADI 0.04 C43 C45 C43A C45A
SADI 0.04 C43 C47 C43A C47A
SADI 0.04 C43 P2 C43A P2
RIGU 0.01 0.001 C42 C43 C46 C44 C47 C45
RIGU 0.01 0.001 C43A C47A C46A H43A C42A C44A H46A H44A H47A C45A H45A
SIMU 0.01 0.002 2 C45A C45
ISOR 0.01 0.002 C45
SIMU 0.01 0.002 2 C42 C42A
ISOR 0.01 0.02 C42 C42A
L.S. 12
PLAN 9
TEMP 0
CONF
BOND $H
MORE -1
ABIN
fmap 2
acta
OMIT -3 50
OMIT 0 0 4
REM
REM
REM
WGHT 0.039800 14.981999
FVAR 0.10094 0.26108
C2 1 0.107442 0.508811 0.316138 11.00000 0.06038 0.05791 =
0.05970 -0.00223 -0.00285 -0.01055
AFIX 43
H2 3 0.062249 0.535369 0.328292 11.00000 -1.20000
AFIX 0
C3 1 0.052579 0.468199 0.295469 11.00000 0.07257 0.06922 =
0.08179 -0.00409 -0.01427 -0.01456
AFIX 43
H3 3 -0.030090 0.468400 0.293228 11.00000 -1.20000
AFIX 0
C4 1 0.117689 0.427550 0.278171 11.00000 0.09941 0.06344 =
0.09195 -0.01826 -0.02888 -0.02208
AFIX 43
H4 3 0.078599 0.400289 0.264817 11.00000 -1.20000
AFIX 0
C5 1 0.239370 0.426941 0.280471 11.00000 0.09683 0.05549 =
0.09488 -0.03332 -0.02369 0.00790
AFIX 43
H5 3 0.283577 0.399428 0.268866 11.00000 -1.20000
AFIX 0
C6 1 0.295109 0.467672 0.300217 11.00000 0.07474 0.04630 =
0.06643 -0.01708 -0.01394 0.00408
C1 1 0.231439 0.509204 0.318414 11.00000 0.06349 0.03517 =
0.04134 -0.00013 -0.00337 -0.00025
C7 1 0.416241 0.536463 0.333821 11.00000 0.05475 0.03815 =
0.04765 -0.00989 0.00091 0.00784
C8 1 0.547728 0.638813 0.383205 11.00000 0.03467 0.04263 =
0.04599 0.00402 0.00009 0.00214
AFIX 43
H8 3 0.625514 0.626979 0.378920 11.00000 -1.20000
AFIX 0
C9 1 0.534287 0.688081 0.405273 11.00000 0.03693 0.04445 =
0.03636 -0.00128 -0.00304 -0.00004
C10 1 0.758588 0.700067 0.400830 11.00000 0.05123 0.06240 =
0.06582 -0.00236 -0.00313 0.00043
AFIX 43
H10 3 0.764606 0.670063 0.385080 11.00000 -1.20000
AFIX 0
C11 1 0.858236 0.728983 0.409924 11.00000 0.04718 0.08279 =
0.08723 -0.01086 -0.00484 -0.00008
AFIX 43
H11 3 0.931250 0.718415 0.400222 11.00000 -1.20000
AFIX 0
C12 1 0.853840 0.774114 0.433438 11.00000 0.05074 0.09003 =
0.10209 -0.01705 -0.01681 -0.01568
AFIX 43
H12 3 0.923310 0.793575 0.439023 11.00000 -1.20000
AFIX 0
C13 1 0.749204 0.789682 0.448131 11.00000 0.06418 0.07745 =
0.08199 -0.02317 -0.01303 -0.01369
AFIX 43
H13 3 0.746887 0.819611 0.464026 11.00000 -1.20000
AFIX 0
C14 1 0.535413 0.775880 0.454695 11.00000 0.06625 0.05555 =
0.05563 -0.01909 -0.00794 -0.00222
AFIX 43
H14 3 0.535609 0.803668 0.472106 11.00000 -1.20000
AFIX 0
C15 1 0.321768 0.768752 0.463000 11.00000 0.06749 0.05673 =
0.04918 -0.01967 0.00220 0.00371
AFIX 43
H15 3 0.326112 0.794961 0.481329 11.00000 -1.20000
AFIX 0
C16 1 0.216308 0.747264 0.453442 11.00000 0.05388 0.05508 =
0.04509 -0.01022 0.01245 0.01107
AFIX 43
H16 3 0.147222 0.758237 0.465293 11.00000 -1.20000
AFIX 0
C17 1 0.209750 0.707858 0.425320 11.00000 0.03799 0.04641 =
0.04065 -0.00178 -0.00202 0.00341
AFIX 43
H17 3 0.134450 0.695763 0.418260 11.00000 -1.20000
AFIX 0
C18 1 0.306488 0.686290 0.407777 11.00000 0.03415 0.03189 =
0.04411 0.00216 -0.00461 0.00343
C19 1 0.422238 0.708001 0.418183 11.00000 0.04182 0.03480 =
0.03711 0.00124 0.00155 0.00531
C20 1 0.644012 0.714935 0.415072 11.00000 0.04246 0.04921 =
0.04332 0.00454 -0.00466 0.00116
C21 1 0.642225 0.760555 0.439449 11.00000 0.05464 0.04729 =
0.05422 -0.00437 -0.01018 -0.00484
C22 1 0.426699 0.751488 0.445142 11.00000 0.05629 0.04293 =
0.03759 -0.00694 -0.00118 0.00295
C23 1 0.120762 0.628956 0.366344 11.00000 0.05385 0.03937 =
0.03012 -0.00871 0.00808 -0.00398
C24 1 0.305559 0.650159 0.276892 11.00000 0.05079 0.04193 =
0.03672 0.00236 -0.00092 0.00911
C25 1 0.390186 0.659270 0.250889 11.00000 0.05793 0.09710 =
0.04207 -0.00986 0.00504 0.00034
AFIX 43
H25 3 0.454418 0.682992 0.255281 11.00000 -1.20000
AFIX 0
C26 1 0.378919 0.632698 0.217945 11.00000 0.06843 0.14847 =
0.04249 -0.01748 0.00997 0.02556
AFIX 43
H26 3 0.436332 0.638578 0.200420 11.00000 -1.20000
AFIX 0
C27 1 0.284165 0.598005 0.211100 11.00000 0.10249 0.09768 =
0.04960 -0.03285 -0.01635 0.03168
AFIX 43
H27 3 0.277131 0.580459 0.189041 11.00000 -1.20000
AFIX 0
C28 1 0.200854 0.589458 0.236688 11.00000 0.10685 0.05995 =
0.06042 -0.01352 -0.02867 -0.00034
AFIX 43
H28 3 0.136650 0.565754 0.232221 11.00000 -1.20000
AFIX 0
C29 1 0.210643 0.615660 0.269289 11.00000 0.05990 0.05410 =
0.04532 -0.00040 -0.00461 -0.00530
AFIX 43
H29 3 0.152002 0.609913 0.286465 11.00000 -1.20000
AFIX 0
C30 1 0.437824 0.728033 0.321180 11.00000 0.04261 0.04628 =
0.03294 0.00063 0.00477 -0.00223
C31 1 0.549440 0.703661 0.315470 11.00000 0.04727 0.05653 =
0.04298 -0.00064 0.00245 -0.00466
AFIX 43
H31 3 0.554431 0.665648 0.310118 11.00000 -1.20000
AFIX 0
C32 1 0.652655 0.735199 0.317654 11.00000 0.04656 0.07817 =
0.05389 0.00088 0.00272 -0.00096
AFIX 43
H32 3 0.726436 0.718447 0.313691 11.00000 -1.20000
AFIX 0
C33 1 0.646190 0.790971 0.325634 11.00000 0.06243 0.07495 =
0.07666 -0.00145 -0.00207 -0.02189
AFIX 43
H33 3 0.715758 0.812056 0.327451 11.00000 -1.20000
AFIX 0
C34 1 0.537337 0.816049 0.330988 11.00000 0.07526 0.05562 =
0.09155 -0.01222 -0.00136 -0.01927
AFIX 43
H34 3 0.533576 0.854081 0.336374 11.00000 -1.20000
AFIX 0
C35 1 0.433425 0.785183 0.328429 11.00000 0.05118 0.05063 =
0.06477 -0.00679 -0.00018 -0.00185
AFIX 43
H35 3 0.360037 0.802726 0.331574 11.00000 -1.20000
AFIX 0
C36 1 0.185022 0.736500 0.314059 11.00000 0.04297 0.03695 =
0.04385 0.00346 0.00122 0.00014
C37 1 0.152798 0.753469 0.279969 11.00000 0.07140 0.05357 =
0.04479 -0.00563 -0.01023 0.01113
AFIX 43
H37 3 0.192247 0.738481 0.260331 11.00000 -1.20000
AFIX 0
C38 1 0.062381 0.792556 0.274772 11.00000 0.07837 0.06031 =
0.07155 0.00744 -0.02428 0.01643
AFIX 43
H38 3 0.041018 0.803043 0.251744 11.00000 -1.20000
AFIX 0
C39 1 0.005406 0.815375 0.303034 11.00000 0.06390 0.06664 =
0.09265 0.01955 0.00373 0.02645
AFIX 43
H39 3 -0.055551 0.841275 0.299545 11.00000 -1.20000
AFIX 0
C40 1 0.037988 0.800131 0.336693 11.00000 0.10205 0.08305 =
0.08508 0.01900 0.03631 0.05545
AFIX 43
H40 3 0.000274 0.816348 0.356240 11.00000 -1.20000
AFIX 0
C41 1 0.126765 0.760703 0.341971 11.00000 0.09188 0.07467 =
0.04899 0.00996 0.02251 0.03722
AFIX 43
H41 3 0.147152 0.750481 0.365126 11.00000 -1.20000
AFIX 0
PART 1
C42 1 0.266391 0.488508 0.412624 21.00000 0.05356 0.04235 =
0.04306 0.00457 -0.00320 -0.00330
C43 1 0.160537 0.461630 0.416740 21.00000 0.08398 0.04779 =
0.05481 -0.01124 0.00844 -0.00657
AFIX 43
H43 3 0.096192 0.481243 0.426228 21.00000 -1.20000
AFIX 0
C44 1 0.144936 0.405174 0.407145 21.00000 0.07144 0.05642 =
0.06822 -0.01726 0.00623 -0.01655
AFIX 43
H44 3 0.071462 0.387962 0.410808 21.00000 -1.20000
AFIX 0
C45 1 0.236759 0.375282 0.392469 21.00000 0.08517 0.04262 =
0.05065 -0.00664 0.00017 -0.00579
AFIX 43
H45 3 0.227649 0.337632 0.386589 21.00000 -1.20000
AFIX 0
C46 1 0.339257 0.401700 0.386887 21.00000 0.07853 0.04837 =
0.08708 -0.00089 0.01659 0.00512
AFIX 43
H46 3 0.403367 0.381701 0.377583 21.00000 -1.20000
AFIX 0
C47 1 0.353995 0.458889 0.394579 21.00000 0.08359 0.04486 =
0.07203 -0.00222 0.01123 -0.00659
AFIX 43
H47 3 0.423417 0.477127 0.387477 21.00000 -1.20000
AFIX 0
PART 0
C48 1 0.409704 0.572260 0.449909 11.00000 0.04156 0.04302 =
0.03995 0.00721 -0.00163 0.00304
C49 1 0.515321 0.544368 0.441814 11.00000 0.05276 0.07867 =
0.06233 -0.00704 -0.00446 0.01344
AFIX 43
H49 3 0.516925 0.518339 0.423343 11.00000 -1.20000
AFIX 0
C50 1 0.617294 0.555115 0.460995 11.00000 0.04403 0.10606 =
0.09218 0.01070 -0.01475 0.01120
AFIX 43
H50 3 0.687222 0.535981 0.455464 11.00000 -1.20000
AFIX 0
C51 1 0.617537 0.592944 0.487694 11.00000 0.05188 0.13617 =
0.07497 0.00452 -0.01929 -0.00988
AFIX 43
H51 3 0.686395 0.598721 0.501055 11.00000 -1.20000
AFIX 0
C52 1 0.516874 0.622683 0.495078 11.00000 0.06266 0.09837 =
0.06319 -0.01312 -0.01216 -0.01617
AFIX 43
H52 3 0.517795 0.649893 0.512853 11.00000 -1.20000
AFIX 0
C53 1 0.413340 0.612454 0.476175 11.00000 0.04744 0.06522 =
0.05778 -0.00208 -0.00693 -0.00283
AFIX 43
H53 3 0.345005 0.633083 0.481295 11.00000 -1.20000
AFIX 0
C54 1 0.155761 0.573136 0.456187 11.00000 0.04244 0.03655 =
0.04444 0.00254 0.00064 -0.00087
C55 1 0.046779 0.595316 0.447619 11.00000 0.04680 0.06930 =
0.05323 0.01377 0.00635 0.00429
AFIX 43
H55 3 0.033212 0.607653 0.424433 11.00000 -1.20000
AFIX 0
C56 1 -0.044149 0.599871 0.472692 11.00000 0.04461 0.07419 =
0.07647 0.00895 0.01492 0.00525
AFIX 43
H56 3 -0.117232 0.615287 0.466193 11.00000 -1.20000
AFIX 0
C57 1 -0.026471 0.581846 0.506676 11.00000 0.05738 0.07047 =
0.07049 -0.00284 0.02105 -0.00777
AFIX 43
H57 3 -0.086899 0.585226 0.523550 11.00000 -1.20000
AFIX 0
C58 1 0.081126 0.558645 0.515883 11.00000 0.06715 0.07716 =
0.04668 0.00262 0.00810 -0.01256
AFIX 43
H58 3 0.093570 0.546066 0.539072 11.00000 -1.20000
AFIX 0
C59 1 0.171554 0.553829 0.490798 11.00000 0.05297 0.06384 =
0.04736 0.00546 0.00312 0.00243
AFIX 43
H59 3 0.243723 0.537447 0.497255 11.00000 -1.20000
AFIX 0
N1 4 0.300957 0.548244 0.336886 11.00000 0.04692 0.03714 =
0.04126 -0.00863 0.00337 0.00093
N2 4 0.506660 0.564170 0.348403 11.00000 0.04497 0.05110 =
0.05148 -0.01238 -0.00051 0.00985
N3 4 0.463785 0.609273 0.368720 11.00000 0.03674 0.03983 =
0.03476 -0.00241 0.00295 0.00644
O1 5 0.017857 0.633791 0.360954 11.00000 0.04062 0.08996 =
0.05539 -0.00308 -0.00734 0.00536
P1 6 0.303809 0.684765 0.320611 11.00000 0.04167 0.03745 =
0.03256 0.00034 0.00152 0.00342
P2 6 0.274982 0.563571 0.422857 11.00000 0.03763 0.03891 =
0.03472 0.00218 0.00032 0.00162
RU1 7 0.282131 0.621665 0.370222 11.00000 0.03513 0.03549 =
0.03227 -0.00130 -0.00010 0.00215
S1 8 0.448165 0.478005 0.307161 11.00000 0.07184 0.07089 =
0.09730 -0.04456 -0.01106 0.01964
PART 2
C43A 1 0.146384 0.473783 0.399770 -21.00000 0.07524 0.04548 =
0.05904 0.00561 -0.01475 -0.00438
AFIX 43
H43A 3 0.092022 0.501758 0.393862 -21.00000 -1.20000
AFIX 0
C44A 1 0.116255 0.418286 0.393202 -21.00000 0.09039 0.06742 =
0.06517 0.00526 -0.01901 -0.02443
AFIX 43
H44A 3 0.042231 0.409328 0.383528 -21.00000 -1.20000
AFIX 0
C45A 1 0.196383 0.376977 0.401085 -21.00000 0.10500 0.04081 =
0.06319 -0.00188 -0.00307 -0.00620
AFIX 43
H45A 3 0.178667 0.339870 0.395576 -21.00000 -1.20000
AFIX 0
C46A 1 0.299927 0.389621 0.416649 -21.00000 0.10693 0.04713 =
0.09243 0.00623 -0.00579 0.01728
AFIX 43
H46A 3 0.352633 0.361052 0.422743 -21.00000 -1.20000
AFIX 0
C47A 1 0.330467 0.445881 0.423984 -21.00000 0.07416 0.04720 =
0.07522 0.00326 -0.01089 0.00641
AFIX 43
H47A 3 0.402506 0.454244 0.435104 -21.00000 -1.20000
AFIX 0
C42A 1 0.252633 0.488710 0.414547 -21.00000 0.05251 0.04111 =
0.03922 0.00336 0.00152 -0.00110
HKLF 4
REM KP_001_0m_a.res in Pbca
REM wR2 = 0.1318, GooF = S = 1.117, Restrained GooF = 1.112 for all data
REM R1 = 0.0447 for 5583 Fo > 4sig(Fo) and 0.0938 for all 8814 data
REM 659 parameters refined using 117 restraints
END
WGHT 0.0398 15.1209
REM Highest difference peak 0.621, deepest hole -0.582, 1-sigma level 0.074
Q1 1 0.2835 0.5617 0.3180 11.00000 0.05 0.62
Q2 1 0.2833 0.6792 0.4229 11.00000 0.05 0.46
Q3 1 0.4525 0.4780 0.4370 11.00000 0.05 0.37
Q4 1 0.2208 0.4368 0.3391 11.00000 0.05 0.36
Q5 1 0.1933 0.5863 0.3903 11.00000 0.05 0.33
Q6 1 0.1559 0.5826 0.2844 11.00000 0.05 0.32
Q7 1 0.1370 0.6849 0.3240 11.00000 0.05 0.32
Q8 1 0.2826 0.6894 0.3703 11.00000 0.05 0.32
Q9 1 0.3065 0.5898 0.4035 11.00000 0.05 0.31
;
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0 0 0 0.0 0.0
;
_shelx_fab_checksum 17266
_olex2_submission_special_instructions 'No special instructions were received'